 

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


          programm execution  on    03/12/2025    at   14:57:10

          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  2.49656860168756  2.83863949987114
                    2  2.53582483863805  2.88327448596711


 *******************************************************************************
                                 <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   2.45681   2.49657    721   2.83864   0.020637271
           2    714   2.49506   2.53582    721   2.88327   0.020658941

          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 2.8386  1   4                     1    1   1
                                               1 Al     3 0.42
                                               2 Ti     4 0.09
                                               3 V      5 0.21
                                               4 Cr     6 0.27
     2   4   2     0    0    0 2.8833  1   4                     2    1   2
                                               5 Al     3 0.07
                                               6 Ti     4 0.41
                                               7 V      5 0.29
                                               8 Cr     6 0.23
   average                     2.8611          total    9.00

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



   number of atomic types  (NT):   8

   type TXTT   NL VAL COR mesh    RMT     RWS   NAT  CONC  on sites
     1  Al_1    4   3  10   1   2.4966  2.8386   1  0.425   1
     2  Ti_1    4   4  18   1   2.4966  2.8386   1  0.094   1
     3  V_1     4   5  18   1   2.4966  2.8386   1  0.213   1
     4  Cr_1    4   6  18   1   2.4966  2.8386   1  0.268   1
     5  Al_2    4   3  10   2   2.5358  2.8833   1  0.075   2
     6  Ti_2    4   4  18   2   2.5358  2.8833   1  0.406   2
     7  V_2     4   5  18   2   2.5358  2.8833   1  0.287   2
     8  Cr_2    4   6  18   2   2.5358  2.8833   1  0.232   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_eta0.7.pot
  


 *******************************************************************************
                            parameters for SCF-cycle
 *******************************************************************************
          pot-file  :  AlTiVCr_eta0.7.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     :     -0.0661     -0.0181      0.0000
     type  2 Ti_1     :      0.1951      0.2432      0.0000
     type  3 V_1      :      0.0990      0.1471      0.0000
     type  4 Cr_1     :     -0.2172     -0.1691      0.6000
     type  5 Al_2     :     -0.1681     -0.1200      0.0000
     type  6 Ti_2     :      0.0927      0.1408      0.0000
     type  7 V_2      :     -0.0048      0.0432      0.0000
     type  8 Cr_2     :     -0.3144     -0.2663      0.6000
     sum              :     -0.0962     -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  13.01806   0.01806  -0.00000    1  -0.00101   0.00071
       2   721  22  21.75683  -0.24317   0.00000    1  -0.00101   0.00071
       3   721  23  22.85289  -0.14711  -0.00000    1  -0.00101   0.00071
       4   721  24  24.16911   0.16911  -0.00000    1  -0.00101   0.00071
       5   721  13  13.12001   0.12001  -0.00000    2   0.00101  -0.00071
       6   721  22  21.85917  -0.14083   0.00000    2   0.00101  -0.00071
       7   721  23  22.95675  -0.04325   0.00000    2   0.00101  -0.00071
       8   721  24  24.26631   0.26631   0.00000    2   0.00101  -0.00071

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


 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.722488
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.670

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.281604     2     2    core     -
          Al     1  13   2  s  1/2      -6.637003     2     4    core     -
          Al     1  13   2  p  1/2      -3.882159
          Al     1  13   2  p  3/2      -3.849882     6    10    core     -

          Ti     2  22   1  s  1/2    -355.703035     2     2    core     -
          Ti     2  22   2  s  1/2     -38.197016     2     4    core     -
          Ti     2  22   2  p  1/2     -31.754511
          Ti     2  22   2  p  3/2     -31.331427     6    10    core     -
          Ti     2  22   3  s  1/2      -3.458677     2    12    core     -
          Ti     2  22   3  p  1/2      -1.777498
          Ti     2  22   3  p  3/2      -1.729700     6    18    core     -

          V      3  23   1  s  1/2    -392.053408     2     2    core     -
          V      3  23   2  s  1/2     -42.989318     2     4    core     -
          V      3  23   2  p  1/2     -36.115420
          V      3  23   2  p  3/2     -35.595039     6    10    core     -
          V      3  23   3  s  1/2      -3.978727     2    12    core     -
          V      3  23   3  p  1/2      -2.127290
          V      3  23   3  p  3/2      -2.066502     6    18    core     -

          Cr     4  24   1  s  1/2    -429.794105     2     2    core     -
          Cr     4  24   2  s  1/2     -47.581776     2     4    core     -
          Cr     4  24   2  p  1/2     -40.275610
          Cr     4  24   2  p  3/2     -39.641638     6    10    core     -
          Cr     4  24   3  s  1/2      -4.106492     2    12    core     -
          Cr     4  24   3  p  1/2      -2.090679
          Cr     4  24   3  p  3/2      -2.016119     6    18    core     -

          Al     5  13   1  s  1/2    -109.224782     2     2    core     -
          Al     5  13   2  s  1/2      -6.579169     2     4    core     -
          Al     5  13   2  p  1/2      -3.824334
          Al     5  13   2  p  3/2      -3.792048     6    10    core     -

          Ti     6  22   1  s  1/2    -355.646495     2     2    core     -
          Ti     6  22   2  s  1/2     -38.140189     2     4    core     -
          Ti     6  22   2  p  1/2     -31.697740
          Ti     6  22   2  p  3/2     -31.274652     6    10    core     -
          Ti     6  22   3  s  1/2      -3.399493     2    12    core     -
          Ti     6  22   3  p  1/2      -1.718076
          Ti     6  22   3  p  3/2      -1.670253     6    18    core     -

          V      7  23   1  s  1/2    -391.995831     2     2    core     -
          V      7  23   2  s  1/2     -42.931477     2     4    core     -
          V      7  23   2  p  1/2     -36.057634
          V      7  23   2  p  3/2     -35.537248     6    10    core     -
          V      7  23   3  s  1/2      -3.918781     2    12    core     -
          V      7  23   3  p  1/2      -2.067067
          V      7  23   3  p  3/2      -2.006245     6    18    core     -

          Cr     8  24   1  s  1/2    -429.741139     2     2    core     -
          Cr     8  24   2  s  1/2     -47.528582     2     4    core     -
          Cr     8  24   2  p  1/2     -40.222465
          Cr     8  24   2  p  3/2     -39.588490     6    10    core     -
          Cr     8  24   3  s  1/2      -4.051408     2    12    core     -
          Cr     8  24   3  p  1/2      -2.035288
          Cr     8  24   3  p  3/2      -1.960685     6    18    core     -



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



 *******************************************************************************
          Fermi energy fixed by <SCFINITPOT>
          EFERMI =   0.752928 Ry    using DOS
          DOS written to file  AlTiVCr_eta0.7_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    -109.28160428      -345264.338    -0.997
   1   1s1/2  1/2  -1   1    -109.28160428       345264.338     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.63700310       -23311.986    -1.000
   1   2s1/2  1/2  -1   1      -6.63700310        23311.986     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  19      -3.84988174        -3538.777    -1.000
   1   2p3/2 -1/2  -2   1      -3.84988174        -1179.592    -0.333
   1   2p1/2 -1/2   1   4      -3.88215948        -5996.774     0.333
   1   2p3/2  1/2  -2   1      -3.84988174         1179.592     0.333
   1   2p1/2  1/2   1   1      -3.88215948         5996.774    -0.333
   1   2p3/2  3/2  -2   1      -3.84988174         3538.777     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    -355.70303464     -1761376.179    -0.992
   2   1s1/2  1/2  -1   1    -355.70303464      1761376.179     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.19701629      -154137.236    -0.999
   2   2s1/2  1/2  -1   1     -38.19701629       154137.236     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.33142695       -25850.595    -0.998
   2   2p3/2 -1/2  -2   1     -31.33142695        -8616.865    -0.333
   2   2p1/2 -1/2   1   4     -31.75451098       -45075.486     0.332
   2   2p3/2  1/2  -2   1     -31.33142695         8616.865     0.333
   2   2p1/2  1/2   1   1     -31.75451098        45075.486    -0.332
   2   2p3/2  3/2  -2   1     -31.33142695        25850.595     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.45867709       -21127.745    -1.000
   2   3s1/2  1/2  -1   1      -3.45867709        21127.745     1.000
                                                      0.000    -0.000

   2   3p3/2 -3/2  -2  14      -1.72969951        -2947.764    -1.000
   2   3p3/2 -1/2  -2   1      -1.72969951         -982.588    -0.333
   2   3p1/2 -1/2   1   4      -1.77749821        -5154.941     0.333
   2   3p3/2  1/2  -2   1      -1.72969951          982.588     0.333
   2   3p1/2  1/2   1   1      -1.77749821         5154.941    -0.333
   2   3p3/2  3/2  -2   1      -1.72969951         2947.764     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    -392.05340762     -2023761.265    -0.991
   3   1s1/2  1/2  -1   1    -392.05340762      2023761.265     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98931778      -180158.806    -0.998
   3   2s1/2  1/2  -1   1     -42.98931778       180158.806     0.998
                                                     -0.000     0.000

   3   2p3/2 -3/2  -2   9     -35.59503890       -30280.084    -0.998
   3   2p3/2 -1/2  -2   1     -35.59503890       -10093.361    -0.333
   3   2p1/2 -1/2   1   4     -36.11542044       -53020.800     0.332
   3   2p3/2  1/2  -2   1     -35.59503890        10093.361     0.333
   3   2p1/2  1/2   1   1     -36.11542044        53020.800    -0.332
   3   2p3/2  3/2  -2   1     -35.59503890        30280.084     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.97872669       -25214.363    -1.000
   3   3s1/2  1/2  -1   1      -3.97872669        25214.363     1.000
                                                      0.000     0.000

   3   3p3/2 -3/2  -2  13      -2.06650214        -3561.981    -1.000
   3   3p3/2 -1/2  -2   1      -2.06650214        -1187.327    -0.333
   3   3p1/2 -1/2   1   4      -2.12729018        -6257.945     0.333
   3   3p3/2  1/2  -2   1      -2.06650214         1187.327     0.333
   3   3p1/2  1/2   1   1      -2.12729018         6257.945    -0.333
   3   3p3/2  3/2  -2   1      -2.06650214         3561.981     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    -429.79397434     -2312263.147    -0.990
   4   1s1/2  1/2  -1   2    -429.79423573      2312259.826     0.990
                                                     -3.322     0.000

   4   2s1/2 -1/2  -1   7     -47.57356543      -209199.410    -0.998
   4   2s1/2  1/2  -1   3     -47.58998747       209109.853     0.998
                                                    -89.557     0.000

   4   2p3/2 -3/2  -2   9     -39.63516629       -35211.566    -0.998
   4   2p3/2 -1/2  -2   4     -39.63942456       -11539.740    -0.350
   4   2p1/2 -1/2   1   5     -40.27777903       -62101.658     0.349
   4   2p3/2  1/2  -2   3     -39.64373905        11941.648     0.315
   4   2p1/2  1/2   1   3     -40.27355739        61715.125    -0.313
   4   2p3/2  3/2  -2   3     -39.64811210        35196.420     0.998
                                                      0.229     0.000

   4   3s1/2 -1/2  -1  11      -4.08705551       -29418.318    -1.000
   4   3s1/2  1/2  -1   3      -4.12592983        29453.595     1.000
                                                     35.277    -0.000

   4   3p3/2 -3/2  -2  15      -1.99721104        -4161.800    -1.000
   4   3p3/2 -1/2  -2   4      -2.00630029        -1139.682    -0.666
   4   3p1/2 -1/2   1   5      -2.10052712        -7612.912     0.665
   4   3p3/2  1/2  -2   4      -2.01764117         2406.379    -0.182
   4   3p1/2  1/2   1   4      -2.08913274         6338.005     0.182
   4   3p3/2  3/2  -2   3      -2.03502965         4170.096     1.000
                                                      0.085    -0.000

  ---------------------------------------------------------
                                                    -57.287
                                      (S)           -57.601
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00006231

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.22478230      -345264.484    -0.997
   5   1s1/2  1/2  -1   1    -109.22478230       345264.484     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.57916882       -23315.864    -1.000
   5   2s1/2  1/2  -1   1      -6.57916882        23315.864     1.000
                                                      0.000     0.000

   5   2p3/2 -3/2  -2  19      -3.79204767        -3539.630    -1.000
   5   2p3/2 -1/2  -2   1      -3.79204767        -1179.877    -0.333
   5   2p1/2 -1/2   1   4      -3.82433389        -5998.202     0.333
   5   2p3/2  1/2  -2   1      -3.79204767         1179.877     0.333
   5   2p1/2  1/2   1   1      -3.82433389         5998.202    -0.333
   5   2p3/2  3/2  -2   1      -3.79204767         3539.630     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    -355.64649492     -1761376.296    -0.992
   6   1s1/2  1/2  -1   1    -355.64649492      1761376.296     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14018919      -154138.654    -0.999
   6   2s1/2  1/2  -1   1     -38.14018919       154138.654     0.999
                                                      0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.27465167       -25850.847    -0.998
   6   2p3/2 -1/2  -2   1     -31.27465167        -8616.949    -0.333
   6   2p1/2 -1/2   1   4     -31.69774004       -45075.914     0.332
   6   2p3/2  1/2  -2   1     -31.27465167         8616.949     0.333
   6   2p1/2  1/2   1   1     -31.69774004        45075.914    -0.332
   6   2p3/2  3/2  -2   1     -31.27465167        25850.847     0.998
                                                     -0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39949344       -21135.218    -1.000
   6   3s1/2  1/2  -1   1      -3.39949344        21135.218     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  13      -1.67025310        -2947.946    -1.000
   6   3p3/2 -1/2  -2   1      -1.67025310         -982.649    -0.333
   6   3p1/2 -1/2   1   4      -1.71807632        -5155.426     0.333
   6   3p3/2  1/2  -2   1      -1.67025310          982.649     0.333
   6   3p1/2  1/2   1   1      -1.71807632         5155.426    -0.333
   6   3p3/2  3/2  -2   1      -1.67025310         2947.946     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.99583083     -2023761.378    -0.991
   7   1s1/2  1/2  -1   1    -391.99583083      2023761.378     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -42.93147683      -180160.149    -0.998
   7   2s1/2  1/2  -1   1     -42.93147683       180160.149     0.998
                                                     -0.000    -0.000

   7   2p3/2 -3/2  -2   9     -35.53724790       -30280.320    -0.998
   7   2p3/2 -1/2  -2   1     -35.53724790       -10093.440    -0.333
   7   2p1/2 -1/2   1   4     -36.05763372       -53021.202     0.332
   7   2p3/2  1/2  -2   1     -35.53724790        10093.440     0.333
   7   2p1/2  1/2   1   1     -36.05763372        53021.202    -0.332
   7   2p3/2  3/2  -2   1     -35.53724790        30280.320     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.91878086       -25222.912    -1.000
   7   3s1/2  1/2  -1   1      -3.91878086        25222.912     1.000
                                                     -0.000     0.000

   7   3p3/2 -3/2  -2  14      -2.00624477        -3562.998    -1.000
   7   3p3/2 -1/2  -2   1      -2.00624477        -1187.666    -0.333
   7   3p1/2 -1/2   1   4      -2.06706695        -6259.814     0.333
   7   3p3/2  1/2  -2   1      -2.00624477         1187.666     0.333
   7   3p1/2  1/2   1   1      -2.06706695         6259.814    -0.333
   7   3p3/2  3/2  -2   1      -2.00624477         3562.998     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    -429.74100931     -2312263.235    -0.990
   8   1s1/2  1/2  -1   2    -429.74126949      2312259.928     0.990
                                                     -3.306     0.000

   8   2s1/2 -1/2  -1   7     -47.52040919      -209200.434    -0.998
   8   2s1/2  1/2  -1   3     -47.53675649       209111.282     0.998
                                                    -89.152     0.000

   8   2p3/2 -3/2  -2   9     -39.58204722       -35211.743    -0.998
   8   2p3/2 -1/2  -2   4     -39.58628634       -11540.672    -0.350
   8   2p1/2 -1/2   1   5     -40.22462435       -62101.194     0.349
   8   2p3/2  1/2  -2   3     -39.59058118        11940.748     0.315
   8   2p1/2  1/2   1   3     -40.22042193        61716.423    -0.314
   8   2p3/2  3/2  -2   3     -39.59493404        35196.666     0.998
                                                      0.228     0.000

   8   3s1/2 -1/2  -1  11      -4.03205141       -29427.558    -1.000
   8   3s1/2  1/2  -1   3      -4.07076449        29462.569     1.000
                                                     35.011    -0.000

   8   3p3/2 -3/2  -2  15      -1.94185288        -4163.342    -1.000
   8   3p3/2 -1/2  -2   4      -1.95091864        -1140.135    -0.665
   8   3p1/2 -1/2   1   5      -2.04508450        -7615.635     0.664
   8   3p3/2  1/2  -2   4      -1.96222440         2401.177    -0.180
   8   3p1/2  1/2   1   4      -2.03372566         6346.423     0.180
   8   3p3/2  3/2  -2   3      -1.97952101         4171.587     1.000
                                                      0.075    -0.000

  ---------------------------------------------------------
                                                    -57.145
                                      (S)           -57.447
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00005520


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0419624030
                  INT       -0.0419624030     RAT   1.0000000000
 IT   1  spin     DNS        0.0001271463
                  INT        0.0001271463     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000018661
                  INT        0.0000018661     RAT   1.0000000000
 IT   2  charge   DNS       -0.0233983761
                  INT       -0.0233983761     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002418197
                  INT       -0.0002418197     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000012689
                  INT        0.0000012689     RAT   1.0000000000
 IT   3  charge   DNS       -0.0265972225
                  INT       -0.0265972225     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003297758
                  INT       -0.0003297758     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000036867
                  INT       -0.0000036867     RAT   1.0000000000
 IT   4  charge   DNS       -0.0778141384
                  INT       -0.0778141384     RAT   1.0000000000
 IT   4  spin     DNS        0.0009073761
                  INT        0.0009073761     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000459633
                  INT       -0.0000459633     RAT   1.0000000000
 IT   5  charge   DNS       -0.0436741378
                  INT       -0.0436741378     RAT   1.0000000000
 IT   5  spin     DNS        0.0004203148
                  INT        0.0004203148     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000052581
                  INT        0.0000052581     RAT   1.0000000000
 IT   6  charge   DNS       -0.0796970557
                  INT       -0.0796970557     RAT   1.0000000000
 IT   6  spin     DNS        0.0025857249
                  INT        0.0025857249     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000452683
                  INT        0.0000452683     RAT   1.0000000000
 IT   7  charge   DNS       -0.0624246066
                  INT       -0.0624246066     RAT   1.0000000000
 IT   7  spin     DNS        0.0039364690
                  INT        0.0039364690     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000895667
                  INT        0.0000895667     RAT   1.0000000000
 IT   8  charge   DNS       -0.0797834574
                  INT       -0.0797834574     RAT   1.0000000000
 IT   8  spin     DNS       -0.0014857355
                  INT       -0.0014857355     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000233253
                  INT        0.0000233253     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.6746698508
 <SCF>:     TOTDOSEF    28.7133811298  TOTDOSEFX   28.7133811298

 <CHRDNS>:  TOTNOS       8.6746698508  DQ          -0.3253301492
 <CHRDNS>:  TOTDOS      28.7133811298  TOTDOSX     28.7133811298


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.32533015 els.
 E_F CORRECTION      0.01133026
 NEW FERMI ENERGY    0.76425850


  33 E= 0.7643 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1665   1.0430   -0.0006  -0.0010   0.00000  0.00000    -3.17 s      0.00
  p    1.6608   1.5634   -0.0166   0.0009   0.00001  0.00001    -0.00 ns    -0.00
  d    1.8600   0.3779    0.0184   0.0022   0.00018  0.00002    -0.02 cor   -0.00
  f    0.5016   0.0726    0.0035   0.0006  -0.00008  0.00000   -0.01
 sum   4.1889   3.0568    0.0046   0.0027   0.00012  0.00003    -3.21 v+c   -3.21
 E_band         1.44239840 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7643 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1483   0.6501   -0.0012  -0.0003   0.00000  0.00000    -2.41 s     -0.00
  p    1.6680   0.8644   -0.0086   0.0027   0.00035  0.00002    -0.00 ns     0.00
  d    7.7188   5.1148   -0.0437  -0.0063  -0.00425  0.00000    -0.00 cor   -0.00
  f    0.5643   0.0873    0.0042   0.0007  -0.00013  0.00000   -0.01
 sum  10.0994   6.7166   -0.0493  -0.0033  -0.00404  0.00002    -2.42 v+c   -2.42
 E_band         3.92577444 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7643 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1493   0.6917   -0.0012  -0.0004   0.00000  0.00000    -2.96 s      0.00
  p    1.6354   0.9291   -0.0099   0.0025   0.00031  0.00002    -0.00 ns    -0.00
  d    9.4740   5.8412   -0.0470  -0.0091  -0.00530 -0.00005    -0.01 cor    0.00
  f    0.5408   0.0827    0.0041   0.0007  -0.00013  0.00000   -0.01
 sum  11.7995   7.5446   -0.0539  -0.0064  -0.00512 -0.00004    -2.98 v+c   -2.98
 E_band         4.39641944 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7643 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1809   0.5727   -0.0028   0.0053   0.00000 -0.00000    28.87 s    -57.60
  p    1.7196   0.7013   -0.0041   0.0111   0.00052 -0.00006    -0.19 ns     0.31
  d    9.5368   1.1529    0.8939   0.0939  -0.03379 -0.00181    -0.84 cor  -57.29
  f    0.4321   0.0688    0.0063   0.0008  -0.00010  0.00001   -0.01
 sum  11.8694   2.4957    0.8933   0.1111  -0.03336 -0.00186    27.83 v+c  -29.46
 E_band         1.48242624 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7643 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.5398   0.9859   -0.0165  -0.0007   0.00000  0.00000    -2.52 s      0.00
  p    2.1354   1.4167    0.0016   0.0046   0.00016  0.00002    -0.02 ns    -0.00
  d    1.1904   0.3756    0.0234   0.0023   0.00076  0.00003    -0.02 cor   -0.00
  f    0.2419   0.0687    0.0016   0.0004   0.00024  0.00001   -0.01
 sum   4.1076   2.8468    0.0101   0.0066   0.00116  0.00006    -2.57 v+c   -2.57
 E_band         1.33318706 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7643 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.3995   0.6060   -0.0062   0.0005   0.00000 -0.00000     1.37 s      0.00
  p    1.6526   0.8250    0.0330   0.0048   0.00048  0.00001    -0.03 ns    -0.00
  d   20.9725   4.0188    0.1137   0.0135  -0.00084  0.00021     0.00 cor   -0.00
  f    0.2958   0.0820    0.0024   0.0005   0.00024  0.00001   -0.01
 sum  23.3205   5.5318    0.1429   0.0193  -0.00012  0.00022     1.34 v+c    1.34
 E_band         3.25876656 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7643 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.4144   0.6424   -0.0072   0.0004   0.00000 -0.00000     0.71 s     -0.00
  p    1.6883   0.8762    0.0301   0.0048   0.00048  0.00001    -0.03 ns    -0.00
  d   29.5166   4.8542   -0.1605   0.0109   0.00455  0.00050     0.11 cor   -0.00
  f    0.2801   0.0779    0.0022   0.0005   0.00023  0.00001   -0.01
 sum  31.8994   6.4507   -0.1353   0.0166   0.00527  0.00052     0.79 v+c    0.79
 E_band         3.86794487 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7643 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.4418   0.5203   -0.0034   0.0061   0.00000 -0.00000    29.51 s    -57.45
  p    1.5672   0.6642    0.0495   0.0117   0.00036 -0.00005    -0.18 ns     0.30
  d    3.5640   0.8329    0.2966   0.0477  -0.00479 -0.00062    -0.35 cor  -57.14
  f    0.2373   0.0655    0.0030   0.0007   0.00018  0.00001   -0.01
 sum   5.8103   2.0828    0.3457   0.0662  -0.00425 -0.00066    28.98 v+c  -28.17
 E_band         1.16938672 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.7134   9.0000             0.0577           -0.00040
 E_band         5.12006394 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.056780703118907     
 <SCF>:   QEL    24.716583139666241     
 <SCF>:   QEL    25.544646137067637     
 <SCF>:   QEL    20.495716609066474     
 <SCF>:   QEL    12.846813709122031     
 <SCF>:   QEL    23.531846720378994     
 <SCF>:   QEL    24.450694455305289     
 <SCF>:   QEL    20.082828825945928     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.05678   0.05678   0.00000    1  -0.12061   0.08449
       2   721  22  24.71658   2.71658  -0.00000    1  -0.12061   0.08449
       3   721  23  25.54465   2.54465  -0.00000    1  -0.12061   0.08449
       4   721  24  20.49572  -3.50428  -0.00000    1  -0.12061   0.08449
       5   721  13  12.84681  -0.15319  -0.00000    2   0.12061  -0.08449
       6   721  22  23.53185   1.53185   0.00000    2   0.12061  -0.08449
       7   721  23  24.45069   1.45069   0.00000    2   0.12061  -0.08449
       8   721  24  20.08283  -3.91717   0.00000    2   0.12061  -0.08449

     total energy       -3082.99122868

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.760631
 *******************************************************************************

     rms-error for type  1:  V =  1.7771D+00     B =  3.3490D-03
     rms-error for type  2:  V =  3.5268D+01     B =  2.8880D-03
     rms-error for type  3:  V =  3.2333D+01     B =  2.8175D-03
     rms-error for type  4:  V =  4.1971D+01     B =  5.7716D-02
     rms-error for type  5:  V =  4.1638D+00     B =  6.2354D-03
     rms-error for type  6:  V =  1.8697D+01     B =  8.4484D-03
     rms-error for type  7:  V =  1.6625D+01     B =  7.5813D-03
     rms-error for type  8:  V =  5.1985D+01     B =  6.8706D-02
     iter.   1     average:  V =  5.1985D+01     B =  6.8706D-02

     execution time for last iteration        12.246 sec


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


 *******************************************************************************
   1 ERR 0.520E+02 0.687E-01 EF  0.76426  0.01133 D  28.713 M   0.0577  -0.0004
     ETOT      -3082.99122868    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.535

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.280419     2     2    core     -
          Al     1  13   2  s  1/2      -6.635426     2     4    core     -
          Al     1  13   2  p  1/2      -3.880534
          Al     1  13   2  p  3/2      -3.848252     6    10    core     -

          Ti     2  22   1  s  1/2    -355.456558     2     2    core     -
          Ti     2  22   2  s  1/2     -37.956183     2     4    core     -
          Ti     2  22   2  p  1/2     -31.512586
          Ti     2  22   2  p  3/2     -31.089589     6    10    core     -
          Ti     2  22   3  s  1/2      -3.257769     2    12    core     -
          Ti     2  22   3  p  1/2      -1.582181
          Ti     2  22   3  p  3/2      -1.534997     6    18    core     -

          V      3  23   1  s  1/2    -391.817670     2     2    core     -
          V      3  23   2  s  1/2     -42.758969     2     4    core     -
          V      3  23   2  p  1/2     -35.883963
          V      3  23   2  p  3/2     -35.363674     6    10    core     -
          V      3  23   3  s  1/2      -3.786833     2    12    core     -
          V      3  23   3  p  1/2      -1.939916
          V      3  23   3  p  3/2      -1.879738     6    18    core     -

          Cr     4  24   1  s  1/2    -430.185477     2     2    core     -
          Cr     4  24   2  s  1/2     -47.965037     2     4    core     -
          Cr     4  24   2  p  1/2     -40.660959
          Cr     4  24   2  p  3/2     -40.026800     6    10    core     -
          Cr     4  24   3  s  1/2      -4.409905     2    12    core     -
          Cr     4  24   3  p  1/2      -2.386051
          Cr     4  24   3  p  3/2      -2.310173     6    18    core     -

          Al     5  13   1  s  1/2    -109.250680     2     2    core     -
          Al     5  13   2  s  1/2      -6.602943     2     4    core     -
          Al     5  13   2  p  1/2      -3.848146
          Al     5  13   2  p  3/2      -3.815848     6    10    core     -

          Ti     6  22   1  s  1/2    -355.521877     2     2    core     -
          Ti     6  22   2  s  1/2     -38.018575     2     4    core     -
          Ti     6  22   2  p  1/2     -31.575565
          Ti     6  22   2  p  3/2     -31.152521     6    10    core     -
          Ti     6  22   3  s  1/2      -3.297270     2    12    core     -
          Ti     6  22   3  p  1/2      -1.618589
          Ti     6  22   3  p  3/2      -1.571068     6    18    core     -

          V      7  23   1  s  1/2    -391.882306     2     2    core     -
          V      7  23   2  s  1/2     -42.820528     2     4    core     -
          V      7  23   2  p  1/2     -35.946171
          V      7  23   2  p  3/2     -35.425827     6    10    core     -
          V      7  23   3  s  1/2      -3.825026     2    12    core     -
          V      7  23   3  p  1/2      -1.975389
          V      7  23   3  p  3/2      -1.914848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.178890     2     2    core     -
          Cr     8  24   2  s  1/2     -47.957307     2     4    core     -
          Cr     8  24   2  p  1/2     -40.653454
          Cr     8  24   2  p  3/2     -40.019276     6    10    core     -
          Cr     8  24   3  s  1/2      -4.394982     2    12    core     -
          Cr     8  24   3  p  1/2      -2.370285
          Cr     8  24   3  p  3/2      -2.294275     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28041971      -345265.123    -0.997
   1   1s1/2  1/2  -1   2    -109.28041892       345265.121     0.997
                                                     -0.002     0.000

   1   2s1/2 -1/2  -1  12      -6.63542655       -23314.523    -1.000
   1   2s1/2  1/2  -1   2      -6.63542588        23314.522     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  19      -3.84825192        -3539.321    -1.000
   1   2p3/2 -1/2  -2   3      -3.84825169        -1179.794    -0.333
   1   2p1/2 -1/2   1   6      -3.88053430        -5997.662     0.333
   1   2p3/2  1/2  -2   6      -3.84825147         1179.753     0.333
   1   2p1/2  1/2   1   2      -3.88053453         5997.703    -0.333
   1   2p3/2  3/2  -2   2      -3.84825124         3539.321     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    -355.45655721     -1761373.848    -0.992
   2   1s1/2  1/2  -1   2    -355.45655812      1761373.843     0.992
                                                     -0.005     0.000

   2   2s1/2 -1/2  -1   8     -37.95618683      -154108.188    -0.999
   2   2s1/2  1/2  -1   2     -37.95617896       154108.234     0.999
                                                      0.046    -0.000

   2   2p3/2 -3/2  -2  10     -31.08959201       -25845.494    -0.998
   2   2p3/2 -1/2  -2   3     -31.08959008        -8615.265    -0.333
   2   2p1/2 -1/2   1   5     -31.51258457       -45066.729     0.332
   2   2p3/2  1/2  -2   2     -31.08958815         8615.068     0.333
   2   2p1/2  1/2   1   2     -31.51258645        45066.918    -0.332
   2   2p3/2  3/2  -2   2     -31.08958622        25845.503     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.25777922       -20981.640    -1.000
   2   3s1/2  1/2  -1   3      -3.25775919        20981.622     1.000
                                                     -0.018     0.000

   2   3p3/2 -3/2  -2  14      -1.53500614        -2912.243    -1.000
   2   3p3/2 -1/2  -2   3      -1.53499985         -971.074    -0.333
   2   3p1/2 -1/2   1   5      -1.58217740        -5094.098     0.333
   2   3p3/2  1/2  -2   3      -1.53499356          970.420     0.334
   2   3p1/2  1/2   1   3      -1.58218372         5094.758    -0.333
   2   3p3/2  3/2  -2   3      -1.53498727         2912.237     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.81766958     -2023759.222    -0.991
   3   1s1/2  1/2  -1   1    -391.81767006      2023759.219     0.991
                                                     -0.003     0.000

   3   2s1/2 -1/2  -1   7     -42.75897536      -180129.011    -0.998
   3   2s1/2  1/2  -1   2     -42.75896219       180129.084     0.998
                                                      0.073    -0.000

   3   2p3/2 -3/2  -2   9     -35.36367873       -30274.941    -0.998
   3   2p3/2 -1/2  -2   3     -35.36367537       -10091.813    -0.333
   3   2p1/2 -1/2   1   5     -35.88396102       -53011.897     0.332
   3   2p3/2  1/2  -2   7     -35.36367200        10091.485     0.333
   3   2p1/2  1/2   1   2     -35.88396431        53012.212    -0.332
   3   2p3/2  3/2  -2   2     -35.36366864        30274.953     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  11      -3.78684809       -25068.825    -1.000
   3   3s1/2  1/2  -1   3      -3.78681703        25068.792     1.000
                                                     -0.033     0.000

   3   3p3/2 -3/2  -2  14      -1.87975328        -3527.508    -1.000
   3   3p3/2 -1/2  -2   3      -1.87974340        -1176.323    -0.333
   3   3p1/2 -1/2   1   5      -1.93991078        -6198.522     0.333
   3   3p3/2  1/2  -2   3      -1.87973353         1175.346     0.334
   3   3p1/2  1/2   1   3      -1.93992071         6199.508    -0.333
   3   3p3/2  3/2  -2   3      -1.87972366         3527.499     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.18535600     -2312262.501    -0.990
   4   1s1/2  1/2  -1   2    -430.18559793      2312259.348     0.990
                                                     -3.153     0.000

   4   2s1/2 -1/2  -1   7     -47.95718953      -209259.798    -0.998
   4   2s1/2  1/2  -1   3     -47.97288594       209174.108     0.998
                                                    -85.691     0.000

   4   2p3/2 -3/2  -2   9     -40.02061686       -35221.313    -0.998
   4   2p3/2 -1/2  -2   4     -40.02468774       -11551.535    -0.350
   4   2p1/2 -1/2   1   5     -40.66302937       -62110.666     0.349
   4   2p3/2  1/2  -2   3     -40.02881000        11935.516     0.315
   4   2p1/2  1/2   1   3     -40.65899594        61741.392    -0.314
   4   2p3/2  3/2  -2   3     -40.03298563        35206.826     0.998
                                                      0.219     0.000

   4   3s1/2 -1/2  -1  10      -4.39126562       -29731.099    -1.000
   4   3s1/2  1/2  -1   3      -4.42854542        29764.100     1.000
                                                     33.001    -0.000

   4   3p3/2 -3/2  -2  13      -2.29200093        -4234.264    -1.000
   4   3p3/2 -1/2  -2   4      -2.30088770        -1160.306    -0.653
   4   3p1/2 -1/2   1   5      -2.39536274        -7739.700     0.653
   4   3p3/2  1/2  -2   4      -2.31190357         2372.626    -0.154
   4   3p1/2  1/2   1   4      -2.38429805         6519.855     0.154
   4   3p3/2  3/2  -2   3      -2.32834704         4241.845     1.000
                                                      0.055    -0.000

  ---------------------------------------------------------
                                                    -55.568
                                      (S)           -55.843
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004716

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.25067916      -345266.262    -0.997
   5   1s1/2  1/2  -1   2    -109.25068004       345266.255     0.997
                                                     -0.007     0.000

   5   2s1/2 -1/2  -1  12      -6.60294205       -23321.343    -1.000
   5   2s1/2  1/2  -1   2      -6.60294346        23321.342     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  19      -3.81584721        -3540.887    -1.000
   5   2p3/2 -1/2  -2   4      -3.81584784        -1180.237    -0.333
   5   2p1/2 -1/2   1   5      -3.84814679        -6000.366     0.333
   5   2p3/2  1/2  -2   3      -3.81584848         1180.354     0.333
   5   2p1/2  1/2   1   3      -3.84814615         6000.250    -0.333
   5   2p3/2  3/2  -2   2      -3.81584911         3540.887     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    -355.52187536     -1761374.960    -0.992
   6   1s1/2  1/2  -1   2    -355.52187770      1761374.949     0.992
                                                     -0.011     0.000

   6   2s1/2 -1/2  -1   8     -38.01856862      -154124.364    -0.999
   6   2s1/2  1/2  -1   2     -38.01858115       154124.309     0.999
                                                     -0.055     0.000

   6   2p3/2 -3/2  -2  10     -31.15251531       -25848.292    -0.998
   6   2p3/2 -1/2  -2   3     -31.15251895        -8615.910    -0.333
   6   2p1/2 -1/2   1   5     -31.57556674       -45071.740     0.332
   6   2p3/2  1/2  -2   3     -31.15252258         8616.282     0.333
   6   2p1/2  1/2   1   2     -31.57556315        45071.377    -0.332
   6   2p3/2  3/2  -2   2     -31.15252621        25848.283     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.29725195       -21063.546    -1.000
   6   3s1/2  1/2  -1   3      -3.29728762        21063.554     1.000
                                                      0.008    -0.000

   6   3p3/2 -3/2  -2  14      -1.57104967        -2930.430    -1.000
   6   3p3/2 -1/2  -2   3      -1.57106161         -976.190    -0.334
   6   3p1/2 -1/2   1   5      -1.61859499        -5126.222     0.334
   6   3p3/2  1/2  -2   3      -1.57107356          977.431     0.333
   6   3p1/2  1/2   1   3      -1.61858303         5124.981    -0.332
   6   3p3/2  3/2  -2   3      -1.57108551         2930.430     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.058
                                      (S)            -0.059
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000043

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.88230510     -2023760.390    -0.991
   7   1s1/2  1/2  -1   2    -391.88230698      2023760.380     0.991
                                                     -0.010     0.000

   7   2s1/2 -1/2  -1   7     -42.82052265      -180146.863    -0.998
   7   2s1/2  1/2  -1   2     -42.82053365       180146.812     0.998
                                                     -0.050     0.000

   7   2p3/2 -3/2  -2   9     -35.42582242       -30277.987    -0.998
   7   2p3/2 -1/2  -2   3     -35.42582556       -10092.507    -0.333
   7   2p1/2 -1/2   1   5     -35.94617224       -53017.367     0.332
   7   2p3/2  1/2  -2   7     -35.42582871        10092.814     0.333
   7   2p1/2  1/2   1   2     -35.94616914        53017.068    -0.332
   7   2p3/2  3/2  -2   2     -35.42583185        30277.978     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -3.82501200       -25156.463    -1.000
   7   3s1/2  1/2  -1   3      -3.82504089        25156.474     1.000
                                                      0.011    -0.000

   7   3p3/2 -3/2  -2  14      -1.91483302        -3547.136    -1.000
   7   3p3/2 -1/2  -2   3      -1.91484268        -1181.902    -0.334
   7   3p1/2 -1/2   1   5      -1.97539433        -6233.202     0.333
   7   3p3/2  1/2  -2   3      -1.91485235         1182.856     0.333
   7   3p1/2  1/2   1   3      -1.97538466         6232.246    -0.333
   7   3p3/2  3/2  -2   3      -1.91486202         3547.137     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.049
                                      (S)            -0.049
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000018

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.17877024     -2312263.235    -0.990
   8   1s1/2  1/2  -1   2    -430.17901030      2312260.106     0.990
                                                     -3.129     0.000

   8   2s1/2 -1/2  -1   7     -47.94952052      -209265.364    -0.998
   8   2s1/2  1/2  -1   3     -47.96509579       209180.347     0.998
                                                    -85.017     0.000

   8   2p3/2 -3/2  -2   9     -40.01314005       -35222.282    -0.998
   8   2p3/2 -1/2  -2   4     -40.01717989       -11553.276    -0.349
   8   2p1/2 -1/2   1   5     -40.65550792       -62111.080     0.348
   8   2p3/2  1/2  -2   3     -40.02127032        11934.290     0.316
   8   2p1/2  1/2   1   3     -40.65150562        61744.657    -0.314
   8   2p3/2  3/2  -2   3     -40.02541330        35207.909     0.998
                                                      0.217     0.000

   8   3s1/2 -1/2  -1  10      -4.37648762       -29761.115    -1.000
   8   3s1/2  1/2  -1   3      -4.41347667        29793.811     1.000
                                                     32.695    -0.000

   8   3p3/2 -3/2  -2  13      -2.27624121        -4240.823    -1.000
   8   3p3/2 -1/2  -2   4      -2.28508458        -1162.323    -0.651
   8   3p1/2 -1/2   1   5      -2.37950223        -7751.064     0.651
   8   3p3/2  1/2  -2   4      -2.29603474         2364.450    -0.149
   8   3p1/2  1/2   1   4      -2.36850382         6541.475     0.149
   8   3p3/2  3/2  -2   3      -2.31231129         4248.328     1.000
                                                      0.044    -0.000

  ---------------------------------------------------------
                                                    -55.190
                                      (S)           -55.451
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00004010


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0394255759
                  INT       -0.0394255759     RAT   1.0000000000
 IT   1  spin     DNS       -0.0011539798
                  INT       -0.0011539798     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000130369
                  INT        0.0000130369     RAT   1.0000000000
 IT   2  charge   DNS       -0.0197909181
                  INT       -0.0197909181     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008750557
                  INT       -0.0008750557     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002644489
                  INT       -0.0002644489     RAT   1.0000000000
 IT   3  charge   DNS       -0.0122400872
                  INT       -0.0122400872     RAT   1.0000000000
 IT   3  spin     DNS       -0.0024634412
                  INT       -0.0024634412     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001817540
                  INT       -0.0001817540     RAT   1.0000000000
 IT   4  charge   DNS        0.0014720667
                  INT        0.0014720667     RAT   1.0000000000
 IT   4  spin     DNS       -0.0075495374
                  INT       -0.0075495374     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001301808
                  INT        0.0001301808     RAT   1.0000000000
 IT   5  charge   DNS       -0.0376598105
                  INT       -0.0376598105     RAT   1.0000000000
 IT   5  spin     DNS       -0.0009428620
                  INT       -0.0009428620     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000149634
                  INT       -0.0000149634     RAT   1.0000000001
 IT   6  charge   DNS       -0.0575718896
                  INT       -0.0575718896     RAT   1.0000000000
 IT   6  spin     DNS       -0.0047563780
                  INT       -0.0047563780     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000290643
                  INT       -0.0000290643     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620055234
                  INT       -0.0620055234     RAT   1.0000000000
 IT   7  spin     DNS       -0.0060790700
                  INT       -0.0060790700     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000200615
                  INT       -0.0000200615     RAT   1.0000000000
 IT   8  charge   DNS       -0.0486758031
                  INT       -0.0486758031     RAT   1.0000000000
 IT   8  spin     DNS        0.0015947744
                  INT        0.0015947744     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007213299
                  INT       -0.0007213299     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0850138247
 <SCF>:     TOTDOSEF    24.8963793472  TOTDOSEFX   24.8963793472

 <CHRDNS>:  TOTNOS       9.0850138247  DQ           0.0850138247
 <CHRDNS>:  TOTDOS      24.8963793472  TOTDOSX     24.8963793472


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.08501382 els.
 E_F CORRECTION     -0.00341471
 NEW FERMI ENERGY    0.76084379


  33 E= 0.7608 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1099   1.0445    0.0055  -0.0022  -0.00000  0.00000    -6.08 s     -0.00
  p    1.0524   1.5889    0.0014  -0.0094   0.00058 -0.00001     0.04 ns     0.00
  d    1.5184   0.3628    0.0453   0.0019  -0.00251 -0.00004    -0.02 cor   -0.00
  f    0.3684   0.0651    0.0047   0.0007  -0.00050  0.00003   -0.01
 sum   3.0492   3.0613    0.0569  -0.0090  -0.00244 -0.00002    -6.07 v+c   -6.07
 E_band         1.46213502 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7608 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1156   0.5811    0.0013  -0.0023  -0.00000  0.00000   -11.73 s      0.02
  p    1.4662   0.7473   -0.1155  -0.0036   0.00080 -0.00005    -0.03 ns    -0.00
  d   14.7165   2.6094   -0.9659  -0.0080   0.03784 -0.00142    -0.25 cor    0.02
  f    0.3726   0.0741    0.0048   0.0006  -0.00034  0.00004   -0.01
 sum  16.6711   4.0119   -1.0753  -0.0133   0.03829 -0.00143   -12.02 v+c  -12.00
 E_band         2.47624011 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7608 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1140   0.6229    0.0017  -0.0024  -0.00000  0.00000   -11.91 s      0.04
  p    1.3623   0.8132   -0.0919  -0.0045   0.00079 -0.00004    -0.01 ns    -0.00
  d   16.1452   3.0171   -1.0589  -0.0172   0.05053 -0.00105    -0.21 cor    0.04
  f    0.3618   0.0705    0.0045   0.0006  -0.00036  0.00004   -0.01
 sum  17.9834   4.5237   -1.1446  -0.0235   0.05096 -0.00106   -12.14 v+c  -12.10
 E_band         2.80471578 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7608 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1099   0.6894    0.0017   0.0036  -0.00000 -0.00000    24.55 s    -55.84
  p    1.2584   0.9213   -0.0748   0.0049   0.00078 -0.00011    -0.19 ns     0.27
  d   11.2573   4.9101   -1.1235   0.2840   0.07193 -0.00142    -1.55 cor  -55.57
  f    0.3631   0.0691    0.0065   0.0009  -0.00035  0.00004   -0.01
 sum  12.9886   6.5899   -1.1901   0.2934   0.07236 -0.00149    22.80 v+c  -32.77
 E_band         4.05408132 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7608 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2493   1.0001    0.0167  -0.0027  -0.00000  0.00000    -7.01 s     -0.01
  p    1.1546   1.5121    0.0054  -0.0091   0.00016  0.00001     0.04 ns    -0.00
  d    1.7144   0.4026   -0.0977   0.0022  -0.00304 -0.00022    -0.03 cor   -0.01
  f    0.2922   0.0688   -0.0151   0.0009  -0.00090 -0.00001   -0.01
 sum   3.4105   2.9836   -0.0907  -0.0086  -0.00378 -0.00022    -7.01 v+c   -7.01
 E_band         1.41250797 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7608 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1915   0.5746    0.0061  -0.0021  -0.00000  0.00000   -10.35 s     -0.06
  p    1.3186   0.8088   -0.0693  -0.0037   0.00000 -0.00001     0.02 ns     0.00
  d   10.7020   2.6697   -0.1768  -0.0332   0.00142 -0.00043     0.01 cor   -0.06
  f    0.3318   0.0785   -0.0161   0.0010  -0.00097 -0.00001   -0.01
 sum  12.5440   4.1316   -0.2561  -0.0380   0.00045 -0.00045   -10.34 v+c  -10.39
 E_band         2.45137601 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7608 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1962   0.6119    0.0069  -0.0022  -0.00000  0.00000   -10.93 s     -0.05
  p    1.2700   0.8637   -0.0571  -0.0043   0.00001 -0.00000     0.03 ns     0.00
  d   13.7332   3.0646   -0.0718  -0.0421  -0.00582 -0.00025     0.07 cor   -0.05
  f    0.3173   0.0749   -0.0156   0.0009  -0.00094 -0.00001   -0.01
 sum  15.5167   4.6151   -0.1376  -0.0477  -0.00674 -0.00026   -10.83 v+c  -10.88
 E_band         2.76115545 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7608 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2009   0.6576    0.0076   0.0036  -0.00000 -0.00000    22.86 s    -55.45
  p    1.2369   0.9302   -0.0524   0.0049   0.00008 -0.00007    -0.14 ns     0.26
  d   19.4858   4.2279    1.4883   0.3666   0.05330 -0.00731    -4.17 cor  -55.19
  f    0.3083   0.0727   -0.0142   0.0012  -0.00090 -0.00000   -0.01
 sum  21.2318   5.8883    1.4292   0.3764   0.05247 -0.00738    18.54 v+c  -36.65
 E_band         3.57066586 [Ry]
 -------------------------------------------------------------------------------
 TOT  24.8964   9.0000             0.1261           -0.00275
 E_band         5.26033273 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.061286837461248     
 <SCF>:   QEL    22.011890399586576     
 <SCF>:   QEL    22.523679101839779     
 <SCF>:   QEL    24.589868419694952     
 <SCF>:   QEL    12.983582425868862     
 <SCF>:   QEL    22.131617446718444     
 <SCF>:   QEL    22.615056896429600     
 <SCF>:   QEL    23.888318056078607     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.06129   0.06129   0.00000    1   0.08413  -0.05894
       2   721  22  22.01189   0.01189   0.00000    1   0.08413  -0.05894
       3   721  23  22.52368  -0.47632  -0.00000    1   0.08413  -0.05894
       4   721  24  24.58987   0.58987   0.00000    1   0.08413  -0.05894
       5   721  13  12.98358  -0.01642  -0.00000    2  -0.08413   0.05894
       6   721  22  22.13162   0.13162  -0.00000    2  -0.08413   0.05894
       7   721  23  22.61506  -0.38494  -0.00000    2  -0.08413   0.05894
       8   721  24  23.88832  -0.11168  -0.00000    2  -0.08413   0.05894

     total energy       -3090.11203784

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.768578
 *******************************************************************************

     rms-error for type  1:  V =  2.3295D-01     B =  5.0263D-03
     rms-error for type  2:  V =  2.6318D-01     B =  4.6748D-03
     rms-error for type  3:  V =  6.6394D+00     B =  7.1488D-03
     rms-error for type  4:  V =  5.5058D+00     B =  5.9301D-02
     rms-error for type  5:  V =  2.4102D-01     B =  5.0018D-03
     rms-error for type  6:  V =  3.1679D+00     B =  1.2009D-02
     rms-error for type  7:  V =  4.3269D+00     B =  1.3161D-02
     rms-error for type  8:  V =  1.8343D+00     B =  3.8842D-02
     iter.   2     average:  V =  6.6394D+00     B =  5.9301D-02

     execution time for last iteration        10.488 sec


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


 *******************************************************************************
   2 ERR 0.664E+01 0.593E-01 EF  0.76084 -0.00341 D  24.896 M   0.1261  -0.0027
     ETOT      -3090.11203784    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.542

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.285100     2     2    core     -
          Al     1  13   2  s  1/2      -6.639945     2     4    core     -
          Al     1  13   2  p  1/2      -3.884998
          Al     1  13   2  p  3/2      -3.852711     6    10    core     -

          Ti     2  22   1  s  1/2    -355.472617     2     2    core     -
          Ti     2  22   2  s  1/2     -37.971264     2     4    core     -
          Ti     2  22   2  p  1/2     -31.527869
          Ti     2  22   2  p  3/2     -31.104856     6    10    core     -
          Ti     2  22   3  s  1/2      -3.265428     2    12    core     -
          Ti     2  22   3  p  1/2      -1.589112
          Ti     2  22   3  p  3/2      -1.541844     6    18    core     -

          V      3  23   1  s  1/2    -391.893590     2     2    core     -
          V      3  23   2  s  1/2     -42.832364     2     4    core     -
          V      3  23   2  p  1/2     -35.957918
          V      3  23   2  p  3/2     -35.437581     6    10    core     -
          V      3  23   3  s  1/2      -3.840039     2    12    core     -
          V      3  23   3  p  1/2      -1.991094
          V      3  23   3  p  3/2      -1.930635     6    18    core     -

          Cr     4  24   1  s  1/2    -430.162681     2     2    core     -
          Cr     4  24   2  s  1/2     -47.945532     2     4    core     -
          Cr     4  24   2  p  1/2     -40.641072
          Cr     4  24   2  p  3/2     -40.006942     6    10    core     -
          Cr     4  24   3  s  1/2      -4.390777     2    12    core     -
          Cr     4  24   3  p  1/2      -2.366826
          Cr     4  24   3  p  3/2      -2.290937     6    18    core     -

          Al     5  13   1  s  1/2    -109.259293     2     2    core     -
          Al     5  13   2  s  1/2      -6.610365     2     4    core     -
          Al     5  13   2  p  1/2      -3.855565
          Al     5  13   2  p  3/2      -3.823259     6    10    core     -

          Ti     6  22   1  s  1/2    -355.521884     2     2    core     -
          Ti     6  22   2  s  1/2     -38.018369     2     4    core     -
          Ti     6  22   2  p  1/2     -31.575441
          Ti     6  22   2  p  3/2     -31.152388     6    10    core     -
          Ti     6  22   3  s  1/2      -3.292316     2    12    core     -
          Ti     6  22   3  p  1/2      -1.613207
          Ti     6  22   3  p  3/2      -1.565635     6    18    core     -

          V      7  23   1  s  1/2    -391.943097     2     2    core     -
          V      7  23   2  s  1/2     -42.879532     2     4    core     -
          V      7  23   2  p  1/2     -36.005610
          V      7  23   2  p  3/2     -35.485228     6    10    core     -
          V      7  23   3  s  1/2      -3.866671     2    12    core     -
          V      7  23   3  p  1/2      -2.015292
          V      7  23   3  p  3/2      -1.954507     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221921     2     2    core     -
          Cr     8  24   2  s  1/2     -48.002049     2     4    core     -
          Cr     8  24   2  p  1/2     -40.698184
          Cr     8  24   2  p  3/2     -40.064001     6    10    core     -
          Cr     8  24   3  s  1/2      -4.426893     2    12    core     -
          Cr     8  24   3  p  1/2      -2.400811
          Cr     8  24   3  p  3/2      -2.324574     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28510367      -345265.724    -0.997
   1   1s1/2  1/2  -1   2    -109.28509704       345265.732     0.997
                                                      0.008    -0.000

   1   2s1/2 -1/2  -1  12      -6.63994889       -23316.507    -1.000
   1   2s1/2  1/2  -1   2      -6.63994105        23316.505     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  19      -3.85271570        -3539.741    -1.000
   1   2p3/2 -1/2  -2   3      -3.85271259        -1180.199    -0.333
   1   2p1/2 -1/2   1   5      -3.88499621        -5998.098     0.333
   1   2p3/2  1/2  -2   2      -3.85270948         1179.629     0.333
   1   2p1/2  1/2   1   3      -3.88499932         5998.668    -0.333
   1   2p3/2  3/2  -2   2      -3.85270637         3539.742     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    -355.47261761     -1761374.312    -0.992
   2   1s1/2  1/2  -1   2    -355.47261587      1761374.312     0.992
                                                     -0.001    -0.000

   2   2s1/2 -1/2  -1   8     -37.97127309      -154114.100    -0.999
   2   2s1/2  1/2  -1   2     -37.97125493       154114.189     0.999
                                                      0.089    -0.000

   2   2p3/2 -3/2  -2  10     -31.10486314       -25846.488    -0.998
   2   2p3/2 -1/2  -2   3     -31.10485819        -8615.752    -0.333
   2   2p1/2 -1/2   1   5     -31.52786669       -45068.269     0.332
   2   2p3/2  1/2  -2   2     -31.10485325         8615.245     0.333
   2   2p1/2  1/2   1   2     -31.52787155        45068.760    -0.332
   2   2p3/2  3/2  -2   2     -31.10484831        25846.503     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.26545223       -21004.559    -1.000
   2   3s1/2  1/2  -1   3      -3.26540348        21004.530     1.000
                                                     -0.030     0.000

   2   3p3/2 -3/2  -2  14      -1.54186751        -2917.255    -1.000
   2   3p3/2 -1/2  -2   3      -1.54185165         -973.242    -0.332
   2   3p1/2 -1/2   1   5      -1.58910416        -5102.211     0.332
   2   3p3/2  1/2  -2   3      -1.54183581          971.594     0.334
   2   3p1/2  1/2   1   3      -1.58912004         5103.865    -0.334
   2   3p3/2  3/2  -2   3      -1.54181998         2917.248     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.058
                                      (S)             0.059
  *********************************************************


          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    -391.89359067     -2023760.037    -0.991
   3   1s1/2  1/2  -1   2    -391.89358835      2023760.041     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.83238088      -180145.121    -0.998
   3   2s1/2  1/2  -1   2     -42.83234730       180145.293     0.998
                                                      0.172    -0.000

   3   2p3/2 -3/2  -2   9     -35.43759472       -30277.627    -0.998
   3   2p3/2 -1/2  -2   3     -35.43758569       -10092.988    -0.333
   3   2p1/2 -1/2   1   5     -35.95791390       -53016.204     0.332
   3   2p3/2  1/2  -2   3     -35.43757666        10092.107     0.333
   3   2p1/2  1/2   1   3     -35.95792276        53017.056    -0.332
   3   2p3/2  3/2  -2   2     -35.43756762        30277.656     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  11      -3.84008164       -25139.341    -1.000
   3   3s1/2  1/2  -1   3      -3.83999561        25139.285     1.000
                                                     -0.056     0.000

   3   3p3/2 -3/2  -2  14      -1.93067727        -3543.528    -1.000
   3   3p3/2 -1/2  -2   3      -1.93064915        -1182.565    -0.332
   3   3p1/2 -1/2   1   5      -1.99108030        -6225.105     0.332
   3   3p3/2  1/2  -2   3      -1.93062105         1179.788     0.334
   3   3p1/2  1/2   1   3      -1.99110847         6227.895    -0.334
   3   3p3/2  3/2  -2   3      -1.93059298         3543.516     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.120
                                      (S)             0.120
  *********************************************************


          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    -430.16256730     -2312257.272    -0.990
   4   1s1/2  1/2  -1   2    -430.16279495      2312254.213     0.990
                                                     -3.059     0.000

   4   2s1/2 -1/2  -1   7     -47.93784980      -209253.513    -0.998
   4   2s1/2  1/2  -1   3     -47.95321535       209169.540     0.998
                                                    -83.972     0.000

   4   2p3/2 -3/2  -2   9     -40.00089033       -35219.788    -0.998
   4   2p3/2 -1/2  -2   4     -40.00487525       -11554.950    -0.349
   4   2p1/2 -1/2   1   5     -40.64309686       -62104.515     0.348
   4   2p3/2  1/2  -2   3     -40.00890938        11930.717     0.316
   4   2p1/2  1/2   1   3     -40.63914978        61743.159    -0.315
   4   2p3/2  3/2  -2   3     -40.01299461        35205.592     0.998
                                                      0.215     0.000

   4   3s1/2 -1/2  -1  10      -4.37253310       -29735.250    -1.000
   4   3s1/2  1/2  -1   3      -4.40902188        29767.744     1.000
                                                     32.494    -0.000

   4   3p3/2 -3/2  -2  13      -2.27315355        -4235.001    -1.000
   4   3p3/2 -1/2  -2   4      -2.28190502        -1161.055    -0.648
   4   3p1/2 -1/2   1   5      -2.37588382        -7740.312     0.648
   4   3p3/2  1/2  -2   4      -2.29272586         2345.840    -0.143
   4   3p1/2  1/2   1   4      -2.36501488         6548.113     0.143
   4   3p3/2  3/2  -2   3      -2.30872193         4242.470     1.000
                                                      0.054    -0.000

  ---------------------------------------------------------
                                                    -54.268
                                      (S)           -54.537
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004662

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.25929538      -345267.474    -0.997
   5   1s1/2  1/2  -1   2    -109.25929044       345267.476     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.61036781       -23325.058    -1.000
   5   2s1/2  1/2  -1   2      -6.61036201        23325.058     1.000
                                                     -0.000    -0.000

   5   2p3/2 -3/2  -2  19      -3.82326216        -3541.724    -1.000
   5   2p3/2 -1/2  -2   3      -3.82325991        -1180.781    -0.333
   5   2p1/2 -1/2   1   5      -3.85556396        -6001.504     0.333
   5   2p3/2  1/2  -2   2      -3.82325766         1180.368     0.333
   5   2p1/2  1/2   1   3      -3.85556621         6001.916    -0.333
   5   2p3/2  3/2  -2   2      -3.82325541         3541.725     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    -355.52188416     -1761374.826    -0.992
   6   1s1/2  1/2  -1   1    -355.52188369      1761374.823     0.992
                                                     -0.003     0.000

   6   2s1/2 -1/2  -1   8     -38.01837782      -154127.566    -0.999
   6   2s1/2  1/2  -1   2     -38.01835965       154127.664     0.999
                                                      0.097    -0.000

   6   2p3/2 -3/2  -2  10     -31.15239547       -25848.767    -0.998
   6   2p3/2 -1/2  -2   3     -31.15239067        -8616.504    -0.333
   6   2p1/2 -1/2   1   5     -31.57543816       -45072.141     0.332
   6   2p3/2  1/2  -2   3     -31.15238588         8616.013     0.333
   6   2p1/2  1/2   1   2     -31.57544286        45072.615    -0.332
   6   2p3/2  3/2  -2   2     -31.15238108        25848.784     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.29234316       -21078.236    -1.000
   6   3s1/2  1/2  -1   3      -3.29228791        21078.234     1.000
                                                     -0.003     0.000

   6   3p3/2 -3/2  -2  14      -1.56566259        -2933.496    -1.000
   6   3p3/2 -1/2  -2   3      -1.56564428         -978.783    -0.332
   6   3p1/2 -1/2   1   5      -1.61319787        -5129.937     0.332
   6   3p3/2  1/2  -2   3      -1.56562599          976.883     0.334
   6   3p1/2  1/2   1   3      -1.61321618         5131.838    -0.334
   6   3p3/2  3/2  -2   3      -1.56560771         2933.494     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.091
                                      (S)             0.092
  *********************************************************


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.94309799     -2023760.640    -0.991
   7   1s1/2  1/2  -1   2    -391.94309687      2023760.642     0.991
                                                      0.002    -0.000

   7   2s1/2 -1/2  -1   7     -42.87954901      -180160.042    -0.998
   7   2s1/2  1/2  -1   2     -42.87951462       180160.228     0.998
                                                      0.186    -0.000

   7   2p3/2 -3/2  -2   9     -35.48524160       -30280.126    -0.998
   7   2p3/2 -1/2  -2   3     -35.48523250       -10093.824    -0.333
   7   2p1/2 -1/2   1   5     -36.00560540       -53020.450     0.332
   7   2p3/2  1/2  -2   3     -35.48522341        10092.937     0.333
   7   2p1/2  1/2   1   3     -36.00561431        53021.306    -0.332
   7   2p3/2  3/2  -2   2     -35.48521431        30280.158     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  11      -3.86671820       -25217.832    -1.000
   7   3s1/2  1/2  -1   3      -3.86662367        25217.798     1.000
                                                     -0.034     0.000

   7   3p3/2 -3/2  -2  14      -1.95455321        -3561.039    -1.000
   7   3p3/2 -1/2  -2   4      -1.95452206        -1188.552    -0.332
   7   3p1/2 -1/2   1   5      -2.01527643        -6255.032     0.332
   7   3p3/2  1/2  -2   3      -1.95449094         1185.478     0.335
   7   3p1/2  1/2   1   3      -2.01530761         6258.114    -0.334
   7   3p3/2  3/2  -2   3      -1.95445985         3561.031     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.153
                                      (S)             0.154
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22180778     -2312258.394    -0.990
   8   1s1/2  1/2  -1   2    -430.22203486      2312255.341     0.990
                                                     -3.053     0.000

   8   2s1/2 -1/2  -1   7     -47.99437972      -209269.958    -0.998
   8   2s1/2  1/2  -1   3     -48.00972070       209186.112     0.998
                                                    -83.846     0.000

   8   2p3/2 -3/2  -2   9     -40.05795941       -35222.556    -0.998
   8   2p3/2 -1/2  -2   4     -40.06193785       -11556.169    -0.349
   8   2p1/2 -1/2   1   5     -40.70020485       -62108.970     0.348
   8   2p3/2  1/2  -2   3     -40.06596535        11931.315     0.316
   8   2p1/2  1/2   1   3     -40.69626427        61748.212    -0.315
   8   2p3/2  3/2  -2   3     -40.07004377        35208.382     0.998
                                                      0.214     0.000

   8   3s1/2 -1/2  -1  10      -4.40866006       -29816.623    -1.000
   8   3s1/2  1/2  -1   3      -4.44512629        29848.825     1.000
                                                     32.202    -0.000

   8   3p3/2 -3/2  -2  13      -2.30679149        -4253.402    -1.000
   8   3p3/2 -1/2  -2   4      -2.31555453        -1166.226    -0.647
   8   3p1/2 -1/2   1   5      -2.40985716        -7772.757     0.647
   8   3p3/2  1/2  -2   4      -2.32638376         2350.257    -0.141
   8   3p1/2  1/2   1   4      -2.39898056         6581.397     0.141
   8   3p3/2  3/2  -2   3      -2.34235958         4260.772     1.000
                                                      0.040    -0.000

  ---------------------------------------------------------
                                                    -54.442
                                      (S)           -54.697
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003822


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0394877147
                  INT       -0.0394877147     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007118825
                  INT       -0.0007118825     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000145156
                  INT        0.0000145156     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241553402
                  INT       -0.0241553402     RAT   1.0000000000
 IT   2  spin     DNS       -0.0029866332
                  INT       -0.0029866332     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002077743
                  INT       -0.0002077743     RAT   1.0000000000
 IT   3  charge   DNS       -0.0105166283
                  INT       -0.0105166283     RAT   1.0000000000
 IT   3  spin     DNS       -0.0054434130
                  INT       -0.0054434130     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000233758
                  INT        0.0000233758     RAT   1.0000000000
 IT   4  charge   DNS       -0.0072284585
                  INT       -0.0072284585     RAT   1.0000000000
 IT   4  spin     DNS       -0.0058597638
                  INT       -0.0058597638     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001521730
                  INT        0.0001521730     RAT   1.0000000000
 IT   5  charge   DNS       -0.0379977135
                  INT       -0.0379977135     RAT   1.0000000000
 IT   5  spin     DNS       -0.0008454182
                  INT       -0.0008454182     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000335929
                  INT       -0.0000335929     RAT   1.0000000000
 IT   6  charge   DNS       -0.0596514111
                  INT       -0.0596514111     RAT   1.0000000000
 IT   6  spin     DNS       -0.0036791760
                  INT       -0.0036791760     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001874335
                  INT       -0.0001874335     RAT   1.0000000000
 IT   7  charge   DNS       -0.0553650582
                  INT       -0.0553650582     RAT   1.0000000000
 IT   7  spin     DNS       -0.0053266532
                  INT       -0.0053266532     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002373994
                  INT       -0.0002373994     RAT   1.0000000000
 IT   8  charge   DNS       -0.0364620546
                  INT       -0.0364620546     RAT   1.0000000000
 IT   8  spin     DNS        0.0054089347
                  INT        0.0054089347     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007250557
                  INT       -0.0007250557     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.2896625905
 <SCF>:     TOTDOSEF    24.9041519499  TOTDOSEFX   24.9041519499

 <CHRDNS>:  TOTNOS       9.2896625905  DQ           0.2896625905
 <CHRDNS>:  TOTDOS      24.9041519499  TOTDOSX     24.9041519499


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.28966259 els.
 E_F CORRECTION     -0.01163110
 NEW FERMI ENERGY    0.74921270


  33 E= 0.7492 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1106   1.0390    0.0063  -0.0023  -0.00000  0.00000    -6.23 s      0.01
  p    1.0663   1.5669    0.0142  -0.0088   0.00117 -0.00000     0.04 ns     0.00
  d    1.6330   0.3526    0.0611   0.0023  -0.00595 -0.00005    -0.02 cor    0.01
  f    0.3689   0.0650    0.0033   0.0008  -0.00174  0.00003   -0.01
 sum   3.1789   3.0235    0.0849  -0.0079  -0.00652 -0.00002    -6.23 v+c   -6.22
 E_band         1.42650699 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7492 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1138   0.5761    0.0025  -0.0023  -0.00000  0.00000   -11.60 s      0.06
  p    1.4228   0.7317   -0.0774  -0.0024   0.00147 -0.00006    -0.05 ns    -0.00
  d   13.0043   2.4655   -0.8181  -0.0143   0.06550 -0.00161    -0.27 cor    0.06
  f    0.3738   0.0736    0.0040   0.0008  -0.00159  0.00004   -0.01
 sum  14.9147   3.8470   -0.8889  -0.0183   0.06538 -0.00163   -11.93 v+c  -11.87
 E_band         2.33513578 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7492 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1101   0.6333    0.0030  -0.0024  -0.00000  0.00000   -11.93 s      0.12
  p    1.3000   0.8260   -0.0530  -0.0037   0.00135 -0.00004    -0.01 ns    -0.00
  d   12.5026   3.5227   -0.3870  -0.0364   0.05929 -0.00052    -0.02 cor    0.12
  f    0.3699   0.0710    0.0037   0.0008  -0.00162  0.00004   -0.01
 sum  14.2826   5.0530   -0.4333  -0.0417   0.05901 -0.00052   -11.98 v+c  -11.86
 E_band         3.08399898 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7492 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1105   0.6714    0.0028   0.0034  -0.00000 -0.00000    22.78 s    -54.54
  p    1.2610   0.8806   -0.0514   0.0056   0.00144 -0.00011    -0.19 ns     0.27
  d   12.8773   4.2439   -1.0304   0.2947   0.12129 -0.00442    -2.77 cor  -54.27
  f    0.3592   0.0681    0.0053   0.0010  -0.00154  0.00004   -0.01
 sum  14.6081   5.8639   -1.0737   0.3046   0.12118 -0.00448    19.80 v+c  -34.47
 E_band         3.58957858 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7492 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2571   0.9963    0.0169  -0.0026  -0.00000  0.00000    -7.04 s      0.00
  p    1.1092   1.4958    0.0102  -0.0079   0.00115 -0.00002     0.03 ns     0.00
  d    1.6800   0.3874   -0.0746   0.0034  -0.00699 -0.00016    -0.03 cor    0.00
  f    0.2818   0.0661   -0.0088   0.0010  -0.00170  0.00002   -0.01
 sum   3.3282   2.9455   -0.0564  -0.0062  -0.00754 -0.00016    -7.06 v+c   -7.06
 E_band         1.37866548 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7492 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   0.5652    0.0071  -0.0019  -0.00000  0.00000    -9.27 s      0.09
  p    1.2429   0.7860   -0.0529  -0.0021   0.00083 -0.00004    -0.03 ns    -0.00
  d   10.3522   2.4494   -0.1395  -0.0212   0.01185 -0.00111    -0.16 cor    0.09
  f    0.3185   0.0749   -0.0092   0.0010  -0.00185  0.00002   -0.01
 sum  12.1084   3.8756   -0.1945  -0.0242   0.01082 -0.00113    -9.48 v+c   -9.39
 E_band         2.27261351 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7492 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1983   0.6188    0.0080  -0.0021  -0.00000  0.00000   -10.16 s      0.15
  p    1.1775   0.8698   -0.0382  -0.0031   0.00084 -0.00003    -0.00 ns    -0.00
  d   15.4875   3.5051    0.2390  -0.0409   0.02304 -0.00093    -0.14 cor    0.15
  f    0.3087   0.0725   -0.0091   0.0010  -0.00181  0.00002   -0.01
 sum  17.1720   5.0662    0.1998  -0.0450   0.02207 -0.00095   -10.32 v+c  -10.17
 E_band         3.00755626 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7492 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2041   0.6594    0.0086   0.0038  -0.00000 -0.00000    23.60 s    -54.70
  p    1.1585   0.9268   -0.0364   0.0061   0.00095 -0.00009    -0.17 ns     0.25
  d   20.3397   4.6256    1.1881   0.3809   0.20994 -0.00617    -3.87 cor  -54.44
  f    0.2984   0.0700   -0.0079   0.0012  -0.00175  0.00002   -0.01
 sum  22.0007   6.2818    1.1526   0.3921   0.20915 -0.00624    19.54 v+c  -34.90
 E_band         3.76825234 [Ry]
 -------------------------------------------------------------------------------
 TOT  24.9042   9.0000             0.1354           -0.00367
 E_band         5.20803367 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.023525176665938     
 <SCF>:   QEL    21.846973382603206     
 <SCF>:   QEL    23.052950544379090     
 <SCF>:   QEL    23.863947071152573     
 <SCF>:   QEL    12.945519783559671     
 <SCF>:   QEL    21.875572174857737     
 <SCF>:   QEL    23.066164098131949     
 <SCF>:   QEL    24.281782204881345     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.02353   0.02353  -0.00000    1  -0.02959   0.02073
       2   721  22  21.84697  -0.15303   0.00000    1  -0.02959   0.02073
       3   721  23  23.05295   0.05295  -0.00000    1  -0.02959   0.02073
       4   721  24  23.86395  -0.13605  -0.00000    1  -0.02959   0.02073
       5   721  13  12.94552  -0.05448  -0.00000    2   0.02959  -0.02073
       6   721  22  21.87557  -0.12443  -0.00000    2   0.02959  -0.02073
       7   721  23  23.06616   0.06616  -0.00000    2   0.02959  -0.02073
       8   721  24  24.28178   0.28178   0.00000    2   0.02959  -0.02073

     total energy       -3090.24232531

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.766426
 *******************************************************************************

     rms-error for type  1:  V =  5.2947D-01     B =  4.1171D-03
     rms-error for type  2:  V =  6.4260D-01     B =  5.6276D-03
     rms-error for type  3:  V =  1.0631D+00     B =  1.0192D-02
     rms-error for type  4:  V =  2.1784D+00     B =  4.7382D-02
     rms-error for type  5:  V =  1.7997D+00     B =  3.5110D-03
     rms-error for type  6:  V =  1.2714D+00     B =  6.8287D-03
     rms-error for type  7:  V =  3.4625D-01     B =  1.0030D-02
     rms-error for type  8:  V =  2.0451D+00     B =  3.8406D-02
     iter.   3     average:  V =  2.1784D+00     B =  4.7382D-02

     execution time for last iteration        11.257 sec


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


 *******************************************************************************
   3 ERR 0.218E+01 0.474E-01 EF  0.74921 -0.01163 D  24.904 M   0.1354  -0.0037
     ETOT      -3090.24232531    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.552

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.287325     2     2    core     -
          Al     1  13   2  s  1/2      -6.641962     2     4    core     -
          Al     1  13   2  p  1/2      -3.886975
          Al     1  13   2  p  3/2      -3.854685     6    10    core     -

          Ti     2  22   1  s  1/2    -355.491368     2     2    core     -
          Ti     2  22   2  s  1/2     -37.989194     2     4    core     -
          Ti     2  22   2  p  1/2     -31.545977
          Ti     2  22   2  p  3/2     -31.122948     6    10    core     -
          Ti     2  22   3  s  1/2      -3.276290     2    12    core     -
          Ti     2  22   3  p  1/2      -1.599212
          Ti     2  22   3  p  3/2      -1.551857     6    18    core     -

          V      3  23   1  s  1/2    -391.909397     2     2    core     -
          V      3  23   2  s  1/2     -42.847468     2     4    core     -
          V      3  23   2  p  1/2     -35.973210
          V      3  23   2  p  3/2     -35.452856     6    10    core     -
          V      3  23   3  s  1/2      -3.847384     2    12    core     -
          V      3  23   3  p  1/2      -1.997745
          V      3  23   3  p  3/2      -1.937186     6    18    core     -

          Cr     4  24   1  s  1/2    -430.197977     2     2    core     -
          Cr     4  24   2  s  1/2     -47.982074     2     4    core     -
          Cr     4  24   2  p  1/2     -40.677622
          Cr     4  24   2  p  3/2     -40.043486     6    10    core     -
          Cr     4  24   3  s  1/2      -4.416986     2    12    core     -
          Cr     4  24   3  p  1/2      -2.391931
          Cr     4  24   3  p  3/2      -2.315861     6    18    core     -

          Al     5  13   1  s  1/2    -109.270552     2     2    core     -
          Al     5  13   2  s  1/2      -6.620692     2     4    core     -
          Al     5  13   2  p  1/2      -3.865888
          Al     5  13   2  p  3/2      -3.833575     6    10    core     -

          Ti     6  22   1  s  1/2    -355.540222     2     2    core     -
          Ti     6  22   2  s  1/2     -38.036298     2     4    core     -
          Ti     6  22   2  p  1/2     -31.593487
          Ti     6  22   2  p  3/2     -31.170424     6    10    core     -
          Ti     6  22   3  s  1/2      -3.304182     2    12    core     -
          Ti     6  22   3  p  1/2      -1.624388
          Ti     6  22   3  p  3/2      -1.576738     6    18    core     -

          V      7  23   1  s  1/2    -391.958717     2     2    core     -
          V      7  23   2  s  1/2     -42.894846     2     4    core     -
          V      7  23   2  p  1/2     -36.021047
          V      7  23   2  p  3/2     -35.500653     6    10    core     -
          V      7  23   3  s  1/2      -3.875433     2    12    core     -
          V      7  23   3  p  1/2      -2.023439
          V      7  23   3  p  3/2      -1.962567     6    18    core     -

          Cr     8  24   1  s  1/2    -430.223828     2     2    core     -
          Cr     8  24   2  s  1/2     -48.006370     2     4    core     -
          Cr     8  24   2  p  1/2     -40.702261
          Cr     8  24   2  p  3/2     -40.068095     6    10    core     -
          Cr     8  24   3  s  1/2      -4.428633     2    12    core     -
          Cr     8  24   3  p  1/2      -2.402144
          Cr     8  24   3  p  3/2      -2.325845     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28733098      -345266.238    -0.997
   1   1s1/2  1/2  -1   2    -109.28731996       345266.254     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.64196883       -23318.216    -1.000
   1   2s1/2  1/2  -1   3      -6.64195567        23318.213     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  19      -3.85469278        -3540.108    -1.000
   1   2p3/2 -1/2  -2   3      -3.85468753        -1180.518    -0.333
   1   2p1/2 -1/2   1   5      -3.88697243        -5998.514     0.333
   1   2p3/2  1/2  -2   3      -3.85468228         1179.555     0.334
   1   2p1/2  1/2   1   3      -3.88697768         5999.475    -0.333
   1   2p3/2  3/2  -2   3      -3.85467704         3540.109     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.49136995     -1761374.602    -0.992
   2   1s1/2  1/2  -1   2    -355.49136655      1761374.603     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -37.98920824      -154119.426    -0.999
   2   2s1/2  1/2  -1   2     -37.98917876       154119.568     0.999
                                                      0.142    -0.000

   2   2p3/2 -3/2  -2  10     -31.12296063       -25847.374    -0.998
   2   2p3/2 -1/2  -2   4     -31.12295253        -8616.210    -0.333
   2   2p1/2 -1/2   1   5     -31.54597303       -45069.620     0.332
   2   2p3/2  1/2  -2   3     -31.12294442         8615.381     0.333
   2   2p1/2  1/2   1   3     -31.54598100        45070.426    -0.332
   2   2p3/2  3/2  -2   2     -31.12293632        25847.399     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.27633134       -21027.492    -1.000
   2   3s1/2  1/2  -1   3      -3.27624937        21027.458     1.000
                                                     -0.034     0.000

   2   3p3/2 -3/2  -2  14      -1.55189736        -2922.393    -1.000
   2   3p3/2 -1/2  -2   4      -1.55187040         -975.533    -0.332
   2   3p1/2 -1/2   1   5      -1.59919888        -5110.443     0.332
   2   3p3/2  1/2  -2   3      -1.55184348          972.734     0.335
   2   3p1/2  1/2   1   3      -1.59922585         5113.249    -0.335
   2   3p3/2  3/2  -2   3      -1.55181659         2922.385     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.109
                                      (S)             0.110
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.90939947     -2023760.019    -0.991
   3   1s1/2  1/2  -1   2    -391.90939498      2023760.031     0.991
                                                      0.012    -0.000

   3   2s1/2 -1/2  -1   7     -42.84750024      -180151.057    -0.998
   3   2s1/2  1/2  -1   2     -42.84743512       180151.392     0.998
                                                      0.335    -0.000

   3   2p3/2 -3/2  -2   9     -35.45288183       -30278.567    -0.998
   3   2p3/2 -1/2  -2   4     -35.45286429       -10093.721    -0.333
   3   2p1/2 -1/2   1   5     -35.97320092       -53017.418     0.332
   3   2p3/2  1/2  -2   3     -35.45284674        10092.010     0.333
   3   2p1/2  1/2   1   3     -35.97321813        53019.072    -0.332
   3   2p3/2  3/2  -2   2     -35.45282920        30278.624     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.84746969       -25165.390    -1.000
   3   3s1/2  1/2  -1   3      -3.84729930        25165.297     1.000
                                                     -0.093     0.000

   3   3p3/2 -3/2  -2  14      -1.93727023        -3549.232    -1.000
   3   3p3/2 -1/2  -2   4      -1.93721423        -1185.847    -0.331
   3   3p1/2 -1/2   1   5      -1.99771721        -6233.533     0.331
   3   3p3/2  1/2  -2   3      -1.93715833         1180.323     0.336
   3   3p1/2  1/2   1   3      -1.99777324         6239.077    -0.336
   3   3p3/2  3/2  -2   3      -1.93710254         3549.211     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.253
                                      (S)             0.254
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000065

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.19786894     -2312253.522    -0.990
   4   1s1/2  1/2  -1   2    -430.19808562      2312250.537     0.990
                                                     -2.986     0.000

   4   2s1/2 -1/2  -1   7     -47.97452291      -209257.257    -0.998
   4   2s1/2  1/2  -1   3     -47.98962714       209174.633     0.998
                                                    -82.624     0.000

   4   2p3/2 -3/2  -2   9     -40.03753925       -35220.034    -0.998
   4   2p3/2 -1/2  -2   4     -40.04145618       -11558.137    -0.349
   4   2p1/2 -1/2   1   5     -40.67961020       -62102.119     0.348
   4   2p3/2  1/2  -2   3     -40.04542065        11927.410     0.316
   4   2p1/2  1/2   1   3     -40.67573138        61747.024    -0.315
   4   2p3/2  3/2  -2   3     -40.04943445        35206.068     0.998
                                                      0.211     0.000

   4   3s1/2 -1/2  -1  10      -4.39904033       -29779.570    -1.000
   4   3s1/2  1/2  -1   3      -4.43493251        29811.517     1.000
                                                     31.947    -0.000

   4   3p3/2 -3/2  -2  13      -2.29836581        -4245.030    -1.000
   4   3p3/2 -1/2  -2   4      -2.30702158        -1164.370    -0.644
   4   3p1/2 -1/2   1   5      -2.40079665        -7757.356     0.644
   4   3p3/2  1/2  -2   4      -2.31770070         2328.523    -0.134
   4   3p1/2  1/2   1   4      -2.39007037         6585.929     0.134
   4   3p3/2  3/2  -2   3      -2.33335869         4252.356     1.000
                                                      0.051    -0.000

  ---------------------------------------------------------
                                                    -53.401
                                      (S)           -53.663
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004474

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.27055667      -345268.419    -0.997
   5   1s1/2  1/2  -1   2    -109.27054752       345268.428     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.62069729       -23328.003    -1.000
   5   2s1/2  1/2  -1   3      -6.62068644        23328.002     1.000
                                                     -0.001    -0.000

   5   2p3/2 -3/2  -2  19      -3.83358128        -3542.389    -1.000
   5   2p3/2 -1/2  -2   3      -3.83357701        -1181.188    -0.333
   5   2p1/2 -1/2   1   5      -3.86588539        -6002.433     0.333
   5   2p3/2  1/2  -2   3      -3.83357274         1180.406     0.334
   5   2p1/2  1/2   1   3      -3.86588966         6003.214    -0.333
   5   2p3/2  3/2  -2   3      -3.83356848         3542.391     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    -355.54022322     -1761374.759    -0.992
   6   1s1/2  1/2  -1   2    -355.54022130      1761374.759     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.03631459      -154131.662    -0.999
   6   2s1/2  1/2  -1   2     -38.03628049       154131.839     0.999
                                                      0.177    -0.000

   6   2p3/2 -3/2  -2  10     -31.17043747       -25849.407    -0.998
   6   2p3/2 -1/2  -2   4     -31.17042832        -8616.943    -0.333
   6   2p1/2 -1/2   1   5     -31.59348228       -45073.014     0.332
   6   2p3/2  1/2  -2   3     -31.17041916         8616.006     0.333
   6   2p1/2  1/2   1   3     -31.59349126        45073.920    -0.332
   6   2p3/2  3/2  -2   2     -31.17041001        25849.437     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.30423289       -21098.601    -1.000
   6   3s1/2  1/2  -1   3      -3.30413067        21098.592     1.000
                                                     -0.009     0.000

   6   3p3/2 -3/2  -2  14      -1.57678852        -2938.108    -1.000
   6   3p3/2 -1/2  -2   4      -1.57675458         -981.134    -0.331
   6   3p1/2 -1/2   1   5      -1.62437060        -5137.021     0.331
   6   3p3/2  1/2  -2   3      -1.57672068          977.614     0.335
   6   3p1/2  1/2   1   3      -1.62440452         5140.544    -0.335
   6   3p3/2  3/2  -2   3      -1.57668683         2938.104     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.167
                                      (S)             0.168
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000077

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.95871859     -2023760.298    -0.991
   7   1s1/2  1/2  -1   2    -391.95871553      2023760.308     0.991
                                                      0.010    -0.000

   7   2s1/2 -1/2  -1   7     -42.89488170      -180164.563    -0.998
   7   2s1/2  1/2  -1   2     -42.89481082       180164.940     0.998
                                                      0.377    -0.000

   7   2p3/2 -3/2  -2   9     -35.50068167       -30280.796    -0.998
   7   2p3/2 -1/2  -2   3     -35.50066279       -10094.530    -0.333
   7   2p1/2 -1/2   1   5     -36.02103788       -53021.142     0.332
   7   2p3/2  1/2  -2   3     -35.50064391        10092.689     0.333
   7   2p1/2  1/2   1   3     -36.02105638        53022.919    -0.332
   7   2p3/2  3/2  -2   2     -35.50062503        30280.860     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  11      -3.87552814       -25240.538    -1.000
   7   3s1/2  1/2  -1   3      -3.87533724        25240.456     1.000
                                                     -0.083     0.000

   7   3p3/2 -3/2  -2  14      -1.96266067        -3566.055    -1.000
   7   3p3/2 -1/2  -2   4      -1.96259777        -1191.796    -0.330
   7   3p1/2 -1/2   1   5      -2.02340804        -6262.071     0.330
   7   3p3/2  1/2  -2   3      -1.96253501         1185.596     0.336
   7   3p1/2  1/2   1   3      -2.02347093         6268.289    -0.336
   7   3p3/2  3/2  -2   3      -1.96247237         3566.035     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.302
                                      (S)             0.304
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22371938     -2312254.190    -0.990
   8   1s1/2  1/2  -1   2    -430.22393717      2312251.190     0.990
                                                     -3.001     0.000

   8   2s1/2 -1/2  -1   7     -47.99877951      -209267.214    -0.998
   8   2s1/2  1/2  -1   3     -48.01396262       209184.159     0.998
                                                    -83.055     0.000

   8   2p3/2 -3/2  -2   9     -40.06211712       -35221.698    -0.998
   8   2p3/2 -1/2  -2   4     -40.06605416       -11557.772    -0.349
   8   2p1/2 -1/2   1   5     -40.70426014       -62105.761     0.348
   8   2p3/2  1/2  -2   3     -40.07003923        11928.965     0.316
   8   2p1/2  1/2   1   3     -40.70036117        61748.820    -0.315
   8   2p3/2  3/2  -2   3     -40.07407416        35207.659     0.998
                                                      0.212     0.000

   8   3s1/2 -1/2  -1  10      -4.41058652       -29832.122    -1.000
   8   3s1/2  1/2  -1   3      -4.44668042        29864.093     1.000
                                                     31.971    -0.000

   8   3p3/2 -3/2  -2  13      -2.30824391        -4256.892    -1.000
   8   3p3/2 -1/2  -2   4      -2.31694457        -1167.524    -0.645
   8   3p1/2 -1/2   1   5      -2.41106968        -7778.525     0.644
   8   3p3/2  1/2  -2   4      -2.32768277         2338.584    -0.135
   8   3p1/2  1/2   1   4      -2.40028449         6600.192     0.136
   8   3p3/2  3/2  -2   3      -2.34344764         4264.205     1.000
                                                      0.039    -0.000

  ---------------------------------------------------------
                                                    -53.833
                                      (S)           -54.084
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003758


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0375492290
                  INT       -0.0375492290     RAT   1.0000000000
 IT   1  spin     DNS       -0.0011168539
                  INT       -0.0011168539     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000140091
                  INT        0.0000140091     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240919349
                  INT       -0.0240919349     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007569244
                  INT       -0.0007569244     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003469344
                  INT       -0.0003469344     RAT   1.0000000000
 IT   3  charge   DNS       -0.0039364850
                  INT       -0.0039364850     RAT   1.0000000000
 IT   3  spin     DNS       -0.0044129046
                  INT       -0.0044129046     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000719585
                  INT       -0.0000719585     RAT   1.0000000000
 IT   4  charge   DNS        0.0029035324
                  INT        0.0029035324     RAT   1.0000000000
 IT   4  spin     DNS       -0.0062933567
                  INT       -0.0062933567     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001683432
                  INT        0.0001683432     RAT   1.0000000000
 IT   5  charge   DNS       -0.0363838292
                  INT       -0.0363838292     RAT   1.0000000000
 IT   5  spin     DNS       -0.0009100858
                  INT       -0.0009100858     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000258340
                  INT       -0.0000258340     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560445008
                  INT       -0.0560445008     RAT   1.0000000000
 IT   6  spin     DNS       -0.0043864985
                  INT       -0.0043864985     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000931158
                  INT       -0.0000931158     RAT   1.0000000000
 IT   7  charge   DNS       -0.0533414895
                  INT       -0.0533414895     RAT   1.0000000000
 IT   7  spin     DNS       -0.0067345028
                  INT       -0.0067345028     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001038492
                  INT       -0.0001038492     RAT   1.0000000000
 IT   8  charge   DNS       -0.0416104716
                  INT       -0.0416104716     RAT   1.0000000000
 IT   8  spin     DNS        0.0013262286
                  INT        0.0013262286     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007550439
                  INT       -0.0007550439     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1505554768
 <SCF>:     TOTDOSEF    25.1785769717  TOTDOSEFX   25.1785769717

 <CHRDNS>:  TOTNOS       9.1505554768  DQ           0.1505554768
 <CHRDNS>:  TOTDOS      25.1785769717  TOTDOSX     25.1785769717


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.15055548 els.
 E_F CORRECTION     -0.00597951
 NEW FERMI ENERGY    0.74323319


  33 E= 0.7432 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1089   1.0355    0.0041  -0.0023  -0.00000  0.00000    -6.13 s      0.01
  p    1.0895   1.5498   -0.0069  -0.0090   0.00085 -0.00001     0.04 ns     0.00
  d    1.4967   0.3455    0.0402   0.0019  -0.00383 -0.00005    -0.02 cor    0.01
  f    0.3539   0.0632    0.0024   0.0007  -0.00092  0.00003   -0.01
 sum   3.0490   2.9941    0.0398  -0.0086  -0.00390 -0.00003    -6.12 v+c   -6.10
 E_band         1.40433204 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7432 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1187   0.5750    0.0000  -0.0023  -0.00000  0.00000   -11.52 s      0.11
  p    1.5975   0.7239   -0.1390  -0.0024   0.00122 -0.00006    -0.06 ns    -0.00
  d   14.9015   2.4627   -0.9180  -0.0079   0.04682 -0.00172    -0.31 cor    0.11
  f    0.3603   0.0719    0.0026   0.0007  -0.00074  0.00004   -0.01
 sum  16.9781   3.8336   -1.0544  -0.0120   0.04730 -0.00174   -11.89 v+c  -11.79
 E_band         2.31082059 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7432 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   0.6298    0.0007  -0.0024  -0.00000  0.00000   -11.87 s      0.25
  p    1.4394   0.8134   -0.1033  -0.0038   0.00112 -0.00004    -0.01 ns    -0.00
  d   14.4235   3.4863   -0.7433  -0.0308   0.06150 -0.00066    -0.08 cor    0.25
  f    0.3550   0.0692    0.0025   0.0007  -0.00078  0.00004   -0.01
 sum  16.3323   4.9989   -0.8435  -0.0363   0.06184 -0.00067   -11.97 v+c  -11.72
 E_band         3.03359675 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7432 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1133   0.6742    0.0004   0.0033  -0.00000 -0.00000    22.68 s    -53.66
  p    1.3710   0.8794   -0.0966   0.0053   0.00120 -0.00011    -0.19 ns     0.26
  d   13.0287   4.5702   -1.4469   0.2960   0.11456 -0.00295    -2.23 cor  -53.40
  f    0.3470   0.0667    0.0040   0.0009  -0.00074  0.00004   -0.01
 sum  14.8599   6.1904   -1.5390   0.3055   0.11502 -0.00302    20.25 v+c  -33.15
 E_band         3.75536707 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7432 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2367   0.9967    0.0149  -0.0026  -0.00000  0.00000    -7.04 s      0.01
  p    1.1287   1.4910   -0.0038  -0.0084   0.00056 -0.00001     0.03 ns     0.00
  d    1.7346   0.3845   -0.0996   0.0032  -0.00566 -0.00020    -0.03 cor    0.01
  f    0.2913   0.0662   -0.0150   0.0010  -0.00143  0.00001   -0.01
 sum   3.3913   2.9385   -0.1035  -0.0069  -0.00653 -0.00021    -7.05 v+c   -7.04
 E_band         1.36112823 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7432 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1868   0.5643    0.0050  -0.0020  -0.00000  0.00000    -9.71 s      0.17
  p    1.3454   0.7804   -0.0867  -0.0025   0.00048 -0.00003    -0.01 ns    -0.00
  d   10.1591   2.4645   -0.2854  -0.0262   0.00886 -0.00082    -0.09 cor    0.17
  f    0.3274   0.0750   -0.0159   0.0010  -0.00155  0.00000   -0.01
 sum  12.0187   3.8842   -0.3831  -0.0297   0.00779 -0.00085    -9.82 v+c   -9.66
 E_band         2.25925669 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7432 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1893   0.6156    0.0060  -0.0022  -0.00000  0.00000   -10.57 s      0.30
  p    1.2641   0.8598   -0.0672  -0.0035   0.00045 -0.00002     0.01 ns    -0.00
  d   14.8087   3.4711    0.0697  -0.0460   0.00225 -0.00049     0.01 cor    0.30
  f    0.3171   0.0724   -0.0156   0.0010  -0.00152  0.00001   -0.01
 sum  16.5792   5.0189   -0.0071  -0.0507   0.00118 -0.00050   -10.57 v+c  -10.27
 E_band         2.95496809 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7432 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1945   0.6525    0.0064   0.0036  -0.00000 -0.00000    22.60 s    -54.08
  p    1.2420   0.9099   -0.0657   0.0055   0.00055 -0.00008    -0.15 ns     0.25
  d   19.5429   4.4260    1.2861   0.3716   0.11035 -0.00675    -4.05 cor  -53.83
  f    0.3060   0.0697   -0.0142   0.0012  -0.00146  0.00001   -0.01
 sum  21.2853   6.0581    1.2127   0.3820   0.10943 -0.00682    18.38 v+c  -35.46
 E_band         3.60674038 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.1786   9.0000             0.1308           -0.00321
 E_band         5.17087825 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.994090940217024     
 <SCF>:   QEL    21.833609633492365     
 <SCF>:   QEL    22.998854352370035     
 <SCF>:   QEL    24.190420992814833     
 <SCF>:   QEL    12.938470578214236     
 <SCF>:   QEL    21.884183232197888     
 <SCF>:   QEL    23.018941963738076     
 <SCF>:   QEL    24.058100804567523     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99409  -0.00591   0.00000    1   0.03279  -0.02297
       2   721  22  21.83361  -0.16639  -0.00000    1   0.03279  -0.02297
       3   721  23  22.99885  -0.00115  -0.00000    1   0.03279  -0.02297
       4   721  24  24.19042   0.19042   0.00000    1   0.03279  -0.02297
       5   721  13  12.93847  -0.06153  -0.00000    2  -0.03279   0.02297
       6   721  22  21.88418  -0.11582   0.00000    2  -0.03279   0.02297
       7   721  23  23.01894   0.01894   0.00000    2  -0.03279   0.02297
       8   721  24  24.05810   0.05810  -0.00000    2  -0.03279   0.02297

     total energy       -3090.26677102

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.764173
 *******************************************************************************

     rms-error for type  1:  V =  4.8274D-01     B =  4.4347D-03
     rms-error for type  2:  V =  1.3431D+00     B =  3.5112D-03
     rms-error for type  3:  V =  4.1356D-01     B =  8.6225D-03
     rms-error for type  4:  V =  1.2463D+00     B =  4.9057D-02
     rms-error for type  5:  V =  1.1713D+00     B =  3.7188D-03
     rms-error for type  6:  V =  5.1685D-01     B =  8.4979D-03
     rms-error for type  7:  V =  4.3584D-01     B =  1.1312D-02
     rms-error for type  8:  V =  4.6895D-01     B =  3.6749D-02
     iter.   4     average:  V =  1.3431D+00     B =  4.9057D-02

     execution time for last iteration        11.288 sec


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


 *******************************************************************************
   4 ERR 0.134E+01 0.491E-01 EF  0.74323 -0.00598 D  25.179 M   0.1308  -0.0032
     ETOT      -3090.26677102    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.292419     2     2    core     -
          Al     1  13   2  s  1/2      -6.646795     2     4    core     -
          Al     1  13   2  p  1/2      -3.891771
          Al     1  13   2  p  3/2      -3.859477     6    10    core     -

          Ti     2  22   1  s  1/2    -355.511275     2     2    core     -
          Ti     2  22   2  s  1/2     -38.008425     2     4    core     -
          Ti     2  22   2  p  1/2     -31.565365
          Ti     2  22   2  p  3/2     -31.142323     6    10    core     -
          Ti     2  22   3  s  1/2      -3.288887     2    12    core     -
          Ti     2  22   3  p  1/2      -1.611076
          Ti     2  22   3  p  3/2      -1.563637     6    18    core     -

          V      3  23   1  s  1/2    -391.928130     2     2    core     -
          V      3  23   2  s  1/2     -42.865615     2     4    core     -
          V      3  23   2  p  1/2     -35.991527
          V      3  23   2  p  3/2     -35.471157     6    10    core     -
          V      3  23   3  s  1/2      -3.857986     2    12    core     -
          V      3  23   3  p  1/2      -2.007649
          V      3  23   3  p  3/2      -1.946991     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206773     2     2    core     -
          Cr     4  24   2  s  1/2     -47.992945     2     4    core     -
          Cr     4  24   2  p  1/2     -40.688314
          Cr     4  24   2  p  3/2     -40.054190     6    10    core     -
          Cr     4  24   3  s  1/2      -4.423594     2    12    core     -
          Cr     4  24   3  p  1/2      -2.397995
          Cr     4  24   3  p  3/2      -2.321839     6    18    core     -

          Al     5  13   1  s  1/2    -109.280232     2     2    core     -
          Al     5  13   2  s  1/2      -6.629513     2     4    core     -
          Al     5  13   2  p  1/2      -3.874700
          Al     5  13   2  p  3/2      -3.842382     6    10    core     -

          Ti     6  22   1  s  1/2    -355.555398     2     2    core     -
          Ti     6  22   2  s  1/2     -38.051208     2     4    core     -
          Ti     6  22   2  p  1/2     -31.608491
          Ti     6  22   2  p  3/2     -31.185419     6    10    core     -
          Ti     6  22   3  s  1/2      -3.313585     2    12    core     -
          Ti     6  22   3  p  1/2      -1.633166
          Ti     6  22   3  p  3/2      -1.585445     6    18    core     -

          V      7  23   1  s  1/2    -391.973834     2     2    core     -
          V      7  23   2  s  1/2     -42.909757     2     4    core     -
          V      7  23   2  p  1/2     -36.036066
          V      7  23   2  p  3/2     -35.515662     6    10    core     -
          V      7  23   3  s  1/2      -3.883974     2    12    core     -
          V      7  23   3  p  1/2      -2.031370
          V      7  23   3  p  3/2      -1.970410     6    18    core     -

          Cr     8  24   1  s  1/2    -430.239562     2     2    core     -
          Cr     8  24   2  s  1/2     -48.024178     2     4    core     -
          Cr     8  24   2  p  1/2     -40.719901
          Cr     8  24   2  p  3/2     -40.085745     6    10    core     -
          Cr     8  24   3  s  1/2      -4.441216     2    12    core     -
          Cr     8  24   3  p  1/2      -2.414062
          Cr     8  24   3  p  3/2      -2.337658     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.29242667      -345266.772    -0.997
   1   1s1/2  1/2  -1   2    -109.29241132       345266.795     0.997
                                                      0.024    -0.000

   1   2s1/2 -1/2  -1  12      -6.64680436       -23320.006    -1.000
   1   2s1/2  1/2  -1   3      -6.64678590        23320.003     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.85948804        -3540.495    -1.000
   1   2p3/2 -1/2  -2   3      -3.85948066        -1180.843    -0.333
   1   2p1/2 -1/2   1   5      -3.89176706        -5998.966     0.332
   1   2p3/2  1/2  -2   3      -3.85947328         1179.489     0.334
   1   2p1/2  1/2   1   3      -3.89177443         6000.317    -0.334
   1   2p3/2  3/2  -2   3      -3.85946590         3540.498     1.000
                                                      0.000     0.000

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


          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    -355.51127789     -1761374.756    -0.992
   2   1s1/2  1/2  -1   2    -355.51127292      1761374.759     0.992
                                                      0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.00844323      -154124.282    -0.999
   2   2s1/2  1/2  -1   2     -38.00840636       154124.456     0.999
                                                      0.175    -0.000

   2   2p3/2 -3/2  -2  10     -31.14233784       -25848.170    -0.998
   2   2p3/2 -1/2  -2   4     -31.14232763        -8616.585    -0.333
   2   2p1/2 -1/2   1   5     -31.56535952       -45070.864     0.332
   2   2p3/2  1/2  -2   3     -31.14231741         8615.538     0.333
   2   2p1/2  1/2   1   3     -31.56536958        45071.881    -0.332
   2   2p3/2  3/2  -2   2     -31.14230719        25848.199     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.28893892       -21049.293    -1.000
   2   3s1/2  1/2  -1   3      -3.28883603        21049.253     1.000
                                                     -0.040     0.000

   2   3p3/2 -3/2  -2  14      -1.56368743        -2927.313    -1.000
   2   3p3/2 -1/2  -2   4      -1.56365350         -977.537    -0.331
   2   3p1/2 -1/2   1   5      -1.61105859        -5118.509     0.331
   2   3p3/2  1/2  -2   3      -1.56361961          974.014     0.335
   2   3p1/2  1/2   1   3      -1.61109253         5122.040    -0.335
   2   3p3/2  3/2  -2   3      -1.56358578         2927.304     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.136
                                      (S)             0.137
  *********************************************************


          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    -391.92813358     -2023759.873    -0.991
   3   1s1/2  1/2  -1   2    -391.92812704      2023759.891     0.991
                                                      0.018    -0.000

   3   2s1/2 -1/2  -1   7     -42.86566097      -180156.657    -0.998
   3   2s1/2  1/2  -1   3     -42.86556876       180157.131     0.998
                                                      0.474    -0.000

   3   2p3/2 -3/2  -2   9     -35.47119476       -30279.441    -0.998
   3   2p3/2 -1/2  -2   3     -35.47116988       -10094.374    -0.333
   3   2p1/2 -1/2   1   5     -35.99151480       -53018.566     0.332
   3   2p3/2  1/2  -2   3     -35.47114501        10091.947     0.333
   3   2p1/2  1/2   1   3     -35.99153921        53020.912    -0.332
   3   2p3/2  3/2  -2   2     -35.47112014        30279.521     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.85810691       -25191.138    -1.000
   3   3s1/2  1/2  -1   3      -3.85786443        25191.011     1.000
                                                     -0.126     0.000

   3   3p3/2 -3/2  -2  14      -1.94711014        -3554.914    -1.000
   3   3p3/2 -1/2  -2   4      -1.94703028        -1188.925    -0.330
   3   3p1/2 -1/2   1   5      -2.00760902        -6242.114     0.330
   3   3p3/2  1/2  -2   3      -1.94695063         1181.054     0.337
   3   3p1/2  1/2   1   3      -2.00768885         6250.012    -0.337
   3   3p3/2  3/2  -2   3      -1.94687118         3554.886     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.364
                                      (S)             0.367
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000094

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20667008     -2312249.504    -0.990
   4   1s1/2  1/2  -1   2    -430.20687622      2312246.588     0.990
                                                     -2.916     0.000

   4   2s1/2 -1/2  -1   7     -47.98551720      -209255.905    -0.998
   4   2s1/2  1/2  -1   3     -48.00037406       209174.562     0.998
                                                    -81.343     0.000

   4   2p3/2 -3/2  -2   9     -40.04834217       -35219.426    -0.998
   4   2p3/2 -1/2  -2   4     -40.05219474       -11560.874    -0.349
   4   2p1/2 -1/2   1   5     -40.69026895       -62098.413     0.348
   4   2p3/2  1/2  -2   3     -40.05609330        11924.004     0.316
   4   2p1/2  1/2   1   3     -40.68645472        61749.240    -0.315
   4   2p3/2  3/2  -2   3     -40.06003956        35205.676     0.998
                                                      0.208     0.000

   4   3s1/2 -1/2  -1  10      -4.40593890       -29801.034    -1.000
   4   3s1/2  1/2  -1   3      -4.44125013        29832.542     1.000
                                                     31.508    -0.000

   4   3p3/2 -3/2  -2  13      -2.30462688        -4249.851    -1.000
   4   3p3/2 -1/2  -2   4      -2.31318423        -1166.302    -0.640
   4   3p1/2 -1/2   1   5      -2.40667558        -7765.149     0.640
   4   3p3/2  1/2  -2   4      -2.32372026         2310.309    -0.126
   4   3p1/2  1/2   1   4      -2.39609310         6613.973     0.126
   4   3p3/2  3/2  -2   3      -2.33905340         4257.069     1.000
                                                      0.049    -0.000

  ---------------------------------------------------------
                                                    -52.494
                                      (S)           -52.750
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004363

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.28023871      -345269.314    -0.997
   5   1s1/2  1/2  -1   2    -109.28022530       345269.329     0.997
                                                      0.015    -0.000

   5   2s1/2 -1/2  -1  12      -6.62952093       -23330.820    -1.000
   5   2s1/2  1/2  -1   3      -6.62950493        23330.818     1.000
                                                     -0.001    -0.000

   5   2p3/2 -3/2  -2  19      -3.84239115        -3543.025    -1.000
   5   2p3/2 -1/2  -2   3      -3.84238482        -1181.589    -0.333
   5   2p1/2 -1/2   1   5      -3.87469721        -6003.308     0.332
   5   2p3/2  1/2  -2   3      -3.84237850         1180.429     0.334
   5   2p1/2  1/2   1   3      -3.87470353         6004.466    -0.334
   5   2p3/2  3/2  -2   3      -3.84237217         3543.028     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    -355.55540022     -1761374.573    -0.992
   6   1s1/2  1/2  -1   2    -355.55539667      1761374.577     0.992
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   8     -38.05123425      -154135.214    -0.999
   6   2s1/2  1/2  -1   2     -38.05118132       154135.486     0.999
                                                      0.271    -0.000

   6   2p3/2 -3/2  -2  10     -31.18544072       -25849.945    -0.998
   6   2p3/2 -1/2  -2   4     -31.18542642        -8617.388    -0.333
   6   2p1/2 -1/2   1   5     -31.60848431       -45073.676     0.332
   6   2p3/2  1/2  -2   3     -31.18541212         8615.924     0.333
   6   2p1/2  1/2   1   3     -31.60849836        45075.093    -0.332
   6   2p3/2  3/2  -2   2     -31.18539782        25849.991     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.31366431       -21117.266    -1.000
   6   3s1/2  1/2  -1   3      -3.31350626        21117.250     1.000
                                                     -0.016     0.000

   6   3p3/2 -3/2  -2  14      -1.58552395        -2942.319    -1.000
   6   3p3/2 -1/2  -2   4      -1.58547137         -983.510    -0.330
   6   3p1/2 -1/2   1   5      -1.63313996        -5143.263     0.330
   6   3p3/2  1/2  -2   3      -1.58541890          978.061     0.336
   6   3p1/2  1/2   1   3      -1.63319247         5148.716    -0.336
   6   3p3/2  3/2  -2   3      -1.58536655         2942.314     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.258
                                      (S)             0.260
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000124

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.97383644     -2023759.847    -0.991
   7   1s1/2  1/2  -1   2    -391.97383131      2023759.866     0.991
                                                      0.018    -0.000

   7   2s1/2 -1/2  -1   7     -42.90981275      -180168.779    -0.998
   7   2s1/2  1/2  -1   3     -42.90970180       180169.366     0.998
                                                      0.587    -0.000

   7   2p3/2 -3/2  -2   9     -35.51570622       -30281.405    -0.998
   7   2p3/2 -1/2  -2   3     -35.51567660       -10095.263    -0.333
   7   2p1/2 -1/2   1   5     -36.03605183       -53021.687     0.332
   7   2p3/2  1/2  -2   3     -35.51564699        10092.374     0.333
   7   2p1/2  1/2   1   3     -36.03608087        53024.476    -0.332
   7   2p3/2  3/2  -2   2     -35.51561738        30281.504     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  11      -3.88412227       -25262.958    -1.000
   7   3s1/2  1/2  -1   3      -3.88382535        25262.823     1.000
                                                     -0.135     0.000

   7   3p3/2 -3/2  -2  14      -1.97055659        -3571.024    -1.000
   7   3p3/2 -1/2  -2   4      -1.97045867        -1195.190    -0.329
   7   3p1/2 -1/2   1   5      -2.03132094        -6268.857     0.329
   7   3p3/2  1/2  -2   3      -1.97036106         1185.549     0.337
   7   3p1/2  1/2   1   3      -2.03141875         6278.528    -0.337
   7   3p3/2  3/2  -2   3      -1.97026377         3570.992     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.468
                                      (S)             0.470
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000092

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.23945791     -2312250.095    -0.990
   8   1s1/2  1/2  -1   2    -430.23966629      2312247.149     0.990
                                                     -2.946     0.000

   8   2s1/2 -1/2  -1   7     -48.01667041      -209266.603    -0.998
   8   2s1/2  1/2  -1   3     -48.03168676       209184.386     0.998
                                                    -82.217     0.000

   8   2p3/2 -3/2  -2   9     -40.07983495       -35221.197    -0.998
   8   2p3/2 -1/2  -2   4     -40.08372828       -11559.601    -0.349
   8   2p1/2 -1/2   1   5     -40.72187758       -62103.065     0.348
   8   2p3/2  1/2  -2   3     -40.08766857        11926.620     0.316
   8   2p1/2  1/2   1   3     -40.71802252        61750.153    -0.315
   8   2p3/2  3/2  -2   3     -40.09165759        35207.300     0.998
                                                      0.210     0.000

   8   3s1/2 -1/2  -1  10      -4.42336241       -29857.934    -1.000
   8   3s1/2  1/2  -1   3      -4.45906941        29889.621     1.000
                                                     31.687    -0.000

   8   3p3/2 -3/2  -2  13      -2.32024491        -4262.760    -1.000
   8   3p3/2 -1/2  -2   4      -2.32888204        -1169.541    -0.642
   8   3p1/2 -1/2   1   5      -2.42286345        -7788.420     0.642
   8   3p3/2  1/2  -2   4      -2.33952667         2327.163    -0.130
   8   3p1/2  1/2   1   4      -2.41217232         6623.597     0.130
   8   3p3/2  3/2  -2   3      -2.35507275         4269.997     1.000
                                                      0.037    -0.000

  ---------------------------------------------------------
                                                    -53.230
                                      (S)           -53.477
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003661


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0367219694
                  INT       -0.0367219694     RAT   1.0000000000
 IT   1  spin     DNS       -0.0010902024
                  INT       -0.0010902024     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000125539
                  INT        0.0000125539     RAT   1.0000000000
 IT   2  charge   DNS       -0.0234926916
                  INT       -0.0234926916     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011308110
                  INT       -0.0011308110     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003320453
                  INT       -0.0003320453     RAT   1.0000000000
 IT   3  charge   DNS       -0.0036858769
                  INT       -0.0036858769     RAT   1.0000000000
 IT   3  spin     DNS       -0.0045302532
                  INT       -0.0045302532     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000677857
                  INT       -0.0000677857     RAT   1.0000000000
 IT   4  charge   DNS        0.0038616029
                  INT        0.0038616029     RAT   1.0000000000
 IT   4  spin     DNS       -0.0058689019
                  INT       -0.0058689019     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001688373
                  INT        0.0001688373     RAT   1.0000000000
 IT   5  charge   DNS       -0.0358317621
                  INT       -0.0358317621     RAT   1.0000000000
 IT   5  spin     DNS       -0.0008896488
                  INT       -0.0008896488     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000262758
                  INT       -0.0000262758     RAT   1.0000000000
 IT   6  charge   DNS       -0.0548780567
                  INT       -0.0548780567     RAT   1.0000000000
 IT   6  spin     DNS       -0.0042644026
                  INT       -0.0042644026     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001062208
                  INT       -0.0001062208     RAT   1.0000000000
 IT   7  charge   DNS       -0.0516470510
                  INT       -0.0516470510     RAT   1.0000000000
 IT   7  spin     DNS       -0.0066126983
                  INT       -0.0066126983     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001094107
                  INT       -0.0001094107     RAT   1.0000000000
 IT   8  charge   DNS       -0.0373138401
                  INT       -0.0373138401     RAT   1.0000000000
 IT   8  spin     DNS        0.0016626337
                  INT        0.0016626337     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007071859
                  INT       -0.0007071859     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1395576230
 <SCF>:     TOTDOSEF    25.6920238242  TOTDOSEFX   25.6920238242

 <CHRDNS>:  TOTNOS       9.1395576230  DQ           0.1395576230
 <CHRDNS>:  TOTDOS      25.6920238242  TOTDOSX     25.6920238242


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.13955762 els.
 E_F CORRECTION     -0.00543194
 NEW FERMI ENERGY    0.73780125


  33 E= 0.7378 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1101   1.0340    0.0039  -0.0022  -0.00000  0.00000    -6.04 s      0.02
  p    1.1254   1.5406   -0.0113  -0.0089   0.00097 -0.00001     0.04 ns     0.00
  d    1.4914   0.3411    0.0350   0.0020  -0.00416 -0.00006    -0.02 cor    0.02
  f    0.3535   0.0628    0.0007   0.0007  -0.00105  0.00003   -0.01
 sum   3.0805   2.9785    0.0283  -0.0084  -0.00424 -0.00004    -6.03 v+c   -6.01
 E_band         1.38738174 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7378 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1220   0.5752   -0.0001  -0.0023   0.00000  0.00000   -11.45 s      0.14
  p    1.6926   0.7196   -0.1533  -0.0022   0.00146 -0.00006    -0.06 ns    -0.00
  d   14.9927   2.4972   -0.8897  -0.0111   0.05011 -0.00163    -0.28 cor    0.14
  f    0.3614   0.0715    0.0010   0.0007  -0.00089  0.00003   -0.01
 sum  17.1686   3.8635   -1.0421  -0.0149   0.05068 -0.00166   -11.80 v+c  -11.66
 E_band         2.31280364 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7378 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1176   0.6283    0.0006  -0.0024  -0.00000  0.00000   -11.84 s      0.37
  p    1.5247   0.8061   -0.1158  -0.0036   0.00135 -0.00004    -0.02 ns    -0.00
  d   14.6911   3.5029   -0.6923  -0.0332   0.06298 -0.00058    -0.05 cor    0.36
  f    0.3551   0.0687    0.0008   0.0007  -0.00092  0.00003   -0.01
 sum  16.6883   5.0059   -0.8067  -0.0385   0.06341 -0.00059   -11.91 v+c  -11.54
 E_band         3.01717339 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7378 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1166   0.6704    0.0002   0.0032  -0.00000 -0.00000    22.07 s    -52.75
  p    1.4545   0.8675   -0.1099   0.0053   0.00145 -0.00011    -0.19 ns     0.26
  d   13.5638   4.5309   -1.4824   0.2963   0.12322 -0.00312    -2.31 cor  -52.49
  f    0.3461   0.0660    0.0024   0.0009  -0.00087  0.00004   -0.01
 sum  15.4811   6.1349   -1.5897   0.3057   0.12379 -0.00320    19.56 v+c  -32.93
 E_band         3.70017314 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7378 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2348   0.9974    0.0139  -0.0026  -0.00000  0.00000    -6.90 s      0.01
  p    1.1518   1.4873   -0.0083  -0.0082   0.00066 -0.00001     0.03 ns     0.00
  d    1.7561   0.3794   -0.0978   0.0032  -0.00625 -0.00020    -0.03 cor    0.01
  f    0.2953   0.0655   -0.0152   0.0009  -0.00153  0.00001   -0.01
 sum   3.4380   2.9296   -0.1074  -0.0067  -0.00712 -0.00020    -6.91 v+c   -6.90
 E_band         1.34585926 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7378 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1886   0.5631    0.0044  -0.0020  -0.00000  0.00000    -9.52 s      0.26
  p    1.4054   0.7743   -0.0971  -0.0023   0.00060 -0.00003    -0.01 ns    -0.00
  d   10.3581   2.4698   -0.3060  -0.0255   0.01084 -0.00088    -0.10 cor    0.26
  f    0.3313   0.0740   -0.0162   0.0010  -0.00165  0.00001   -0.01
 sum  12.2834   3.8812   -0.4150  -0.0287   0.00979 -0.00090    -9.65 v+c   -9.39
 E_band         2.24350174 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7378 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1909   0.6131    0.0053  -0.0021  -0.00000  0.00000   -10.40 s      0.47
  p    1.3187   0.8513   -0.0765  -0.0033   0.00057 -0.00002     0.01 ns    -0.00
  d   14.9937   3.4714    0.0230  -0.0455   0.00630 -0.00052    -0.00 cor    0.47
  f    0.3205   0.0714   -0.0159   0.0010  -0.00161  0.00001   -0.01
 sum  16.8238   5.0073   -0.0641  -0.0500   0.00526 -0.00053   -10.41 v+c   -9.94
 E_band         2.93090585 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7378 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1958   0.6508    0.0057   0.0036  -0.00000 -0.00000    22.49 s    -53.48
  p    1.2923   0.9024   -0.0748   0.0056   0.00068 -0.00008    -0.16 ns     0.25
  d   19.7399   4.5331    1.1343   0.3770   0.12869 -0.00619    -3.88 cor  -53.23
  f    0.3095   0.0687   -0.0145   0.0012  -0.00156  0.00001   -0.01
 sum  21.5374   6.1551    1.0507   0.3874   0.12781 -0.00627    18.44 v+c  -34.79
 E_band         3.64345982 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.6920   9.0000             0.1321           -0.00314
 E_band         5.13959068 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978496223632490     
 <SCF>:   QEL    21.863514989414202     
 <SCF>:   QEL    23.005928461095017     
 <SCF>:   QEL    24.134852388724909     
 <SCF>:   QEL    12.929601016067073     
 <SCF>:   QEL    21.881241120009651     
 <SCF>:   QEL    23.007273815461481     
 <SCF>:   QEL    24.155074418646276     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97850  -0.02150  -0.00000    1   0.01555  -0.01089
       2   721  22  21.86351  -0.13649   0.00000    1   0.01555  -0.01089
       3   721  23  23.00593   0.00593  -0.00000    1   0.01555  -0.01089
       4   721  24  24.13485   0.13485  -0.00000    1   0.01555  -0.01089
       5   721  13  12.92960  -0.07040  -0.00000    2  -0.01555   0.01089
       6   721  22  21.88124  -0.11876   0.00000    2  -0.01555   0.01089
       7   721  23  23.00727   0.00727  -0.00000    2  -0.01555   0.01089
       8   721  24  24.15507   0.15507  -0.00000    2  -0.01555   0.01089

     total energy       -3090.27568538

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.762665
 *******************************************************************************

     rms-error for type  1:  V =  4.7385D-01     B =  4.1564D-03
     rms-error for type  2:  V =  7.8182D-01     B =  4.1575D-03
     rms-error for type  3:  V =  2.7645D-01     B =  8.6790D-03
     rms-error for type  4:  V =  7.7888D-01     B =  4.6673D-02
     rms-error for type  5:  V =  1.4176D+00     B =  3.4424D-03
     rms-error for type  6:  V =  6.7202D-01     B =  7.7533D-03
     rms-error for type  7:  V =  3.0034D-01     B =  1.0564D-02
     rms-error for type  8:  V =  9.7783D-01     B =  3.5787D-02
     iter.   5     average:  V =  1.4176D+00     B =  4.6673D-02

     execution time for last iteration        11.303 sec


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


 *******************************************************************************
   5 ERR 0.142E+01 0.467E-01 EF  0.73780 -0.00543 D  25.692 M   0.1321  -0.0031
     ETOT      -3090.27568538    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.575

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.298890     2     2    core     -
          Al     1  13   2  s  1/2      -6.652946     2     4    core     -
          Al     1  13   2  p  1/2      -3.897877
          Al     1  13   2  p  3/2      -3.865579     6    10    core     -

          Ti     2  22   1  s  1/2    -355.530727     2     2    core     -
          Ti     2  22   2  s  1/2     -38.027316     2     4    core     -
          Ti     2  22   2  p  1/2     -31.584402
          Ti     2  22   2  p  3/2     -31.161347     6    10    core     -
          Ti     2  22   3  s  1/2      -3.300862     2    12    core     -
          Ti     2  22   3  p  1/2      -1.622289
          Ti     2  22   3  p  3/2      -1.574763     6    18    core     -

          V      3  23   1  s  1/2    -391.947423     2     2    core     -
          V      3  23   2  s  1/2     -42.884452     2     4    core     -
          V      3  23   2  p  1/2     -36.010526
          V      3  23   2  p  3/2     -35.490141     6    10    core     -
          V      3  23   3  s  1/2      -3.868760     2    12    core     -
          V      3  23   3  p  1/2      -2.017672
          V      3  23   3  p  3/2      -1.956907     6    18    core     -

          Cr     4  24   1  s  1/2    -430.218256     2     2    core     -
          Cr     4  24   2  s  1/2     -48.006980     2     4    core     -
          Cr     4  24   2  p  1/2     -40.702124
          Cr     4  24   2  p  3/2     -40.068015     6    10    core     -
          Cr     4  24   3  s  1/2      -4.432748     2    12    core     -
          Cr     4  24   3  p  1/2      -2.406501
          Cr     4  24   3  p  3/2      -2.330243     6    18    core     -

          Al     5  13   1  s  1/2    -109.292525     2     2    core     -
          Al     5  13   2  s  1/2      -6.640868     2     4    core     -
          Al     5  13   2  p  1/2      -3.886040
          Al     5  13   2  p  3/2      -3.853714     6    10    core     -

          Ti     6  22   1  s  1/2    -355.572863     2     2    core     -
          Ti     6  22   2  s  1/2     -38.068515     2     4    core     -
          Ti     6  22   2  p  1/2     -31.625886
          Ti     6  22   2  p  3/2     -31.202805     6    10    core     -
          Ti     6  22   3  s  1/2      -3.324840     2    12    core     -
          Ti     6  22   3  p  1/2      -1.643721
          Ti     6  22   3  p  3/2      -1.595920     6    18    core     -

          V      7  23   1  s  1/2    -391.991584     2     2    core     -
          V      7  23   2  s  1/2     -42.927437     2     4    core     -
          V      7  23   2  p  1/2     -36.053846
          V      7  23   2  p  3/2     -35.533431     6    10    core     -
          V      7  23   3  s  1/2      -3.894630     2    12    core     -
          V      7  23   3  p  1/2      -2.041338
          V      7  23   3  p  3/2      -1.980281     6    18    core     -

          Cr     8  24   1  s  1/2    -430.247287     2     2    core     -
          Cr     8  24   2  s  1/2     -48.034778     2     4    core     -
          Cr     8  24   2  p  1/2     -40.730215
          Cr     8  24   2  p  3/2     -40.096078     6    10    core     -
          Cr     8  24   3  s  1/2      -4.448362     2    12    core     -
          Cr     8  24   3  p  1/2      -2.420659
          Cr     8  24   3  p  3/2      -2.344170     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.29890031      -345267.409    -0.997
   1   1s1/2  1/2  -1   2    -109.29887990       345267.442     0.997
                                                      0.033    -0.000

   1   2s1/2 -1/2  -1  12      -6.65295834       -23322.165    -1.000
   1   2s1/2  1/2  -1   3      -6.65293370        23322.162     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.86559382        -3540.964    -1.000
   1   2p3/2 -1/2  -2   4      -3.86558394        -1181.228    -0.332
   1   2p1/2 -1/2   1   5      -3.89787225        -5999.521     0.332
   1   2p3/2  1/2  -2   3      -3.86557408         1179.418     0.334
   1   2p1/2  1/2   1   3      -3.89788212         6001.328    -0.334
   1   2p3/2  3/2  -2   3      -3.86556421         3540.968     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.53073075     -1761374.744    -0.992
   2   1s1/2  1/2  -1   2    -355.53072400      1761374.748     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.02733970      -154129.143    -0.999
   2   2s1/2  1/2  -1   2     -38.02729187       154129.368     0.999
                                                      0.226    -0.000

   2   2p3/2 -3/2  -2  10     -31.16136693       -25848.944    -0.998
   2   2p3/2 -1/2  -2   4     -31.16135364        -8617.002    -0.333
   2   2p1/2 -1/2   1   5     -31.58439556       -45072.026     0.332
   2   2p3/2  1/2  -2   3     -31.16134035         8615.641     0.333
   2   2p1/2  1/2   1   3     -31.58440864        45073.348    -0.332
   2   2p3/2  3/2  -2   2     -31.16132706        25848.982     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.30092962       -21072.123    -1.000
   2   3s1/2  1/2  -1   3      -3.30079519        21072.076     1.000
                                                     -0.048     0.000

   2   3p3/2 -3/2  -2  14      -1.57482997        -2932.440    -1.000
   2   3p3/2 -1/2  -2   4      -1.57478550         -979.795    -0.331
   2   3p1/2 -1/2   1   5      -1.62226702        -5126.747     0.331
   2   3p3/2  1/2  -2   3      -1.57474112          975.181     0.336
   2   3p1/2  1/2   1   3      -1.62231147         5131.369    -0.336
   2   3p3/2  3/2  -2   3      -1.57469682         2932.430     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.181
                                      (S)             0.183
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000123

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.94742718     -2023759.497    -0.991
   3   1s1/2  1/2  -1   2    -391.94741828      2023759.524     0.991
                                                      0.026    -0.000

   3   2s1/2 -1/2  -1   7     -42.88451552      -180162.368    -0.998
   3   2s1/2  1/2  -1   3     -42.88438883       180163.020     0.998
                                                      0.653    -0.000

   3   2p3/2 -3/2  -2   9     -35.49019262       -30280.303    -0.998
   3   2p3/2 -1/2  -2   3     -35.49015843       -10095.120    -0.333
   3   2p1/2 -1/2   1   5     -36.01050940       -53019.604     0.332
   3   2p3/2  1/2  -2   3     -35.49012426        10091.786     0.333
   3   2p1/2  1/2   1   3     -36.01054294        53022.827    -0.332
   3   2p3/2  3/2  -2   2     -35.49009009        30280.413     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.86892752       -25218.914    -1.000
   3   3s1/2  1/2  -1   3      -3.86859342        25218.745     1.000
                                                     -0.169     0.000

   3   3p3/2 -3/2  -2  14      -1.95707166        -3561.038    -1.000
   3   3p3/2 -1/2  -2   4      -1.95696143        -1192.476    -0.328
   3   3p1/2 -1/2   1   5      -2.01761730        -6251.127     0.328
   3   3p3/2  1/2  -2   3      -1.95685161         1181.623     0.338
   3   3p1/2  1/2   1   3      -2.01772737         6262.015    -0.338
   3   3p3/2  3/2  -2   3      -1.95674218         3561.002     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.507
                                      (S)             0.510
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000129

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21815911     -2312244.645    -0.990
   4   1s1/2  1/2  -1   2    -430.21835293      2312241.811     0.990
                                                     -2.834     0.000

   4   2s1/2 -1/2  -1   7     -47.99969869      -209254.006    -0.998
   4   2s1/2  1/2  -1   3     -48.01426342       209174.178     0.998
                                                    -79.828     0.000

   4   2p3/2 -3/2  -2   9     -40.06228348       -35218.646    -0.998
   4   2p3/2 -1/2  -2   4     -40.06606004       -11564.089    -0.348
   4   2p1/2 -1/2   1   5     -40.70403888       -62093.928     0.347
   4   2p3/2  1/2  -2   3     -40.06988078        11919.966     0.317
   4   2p1/2  1/2   1   3     -40.70030090        61751.746    -0.316
   4   2p3/2  3/2  -2   3     -40.07374732        35205.154     0.998
                                                      0.204     0.000

   4   3s1/2 -1/2  -1  10      -4.41543555       -29826.265    -1.000
   4   3s1/2  1/2  -1   3      -4.45005907        29857.257     1.000
                                                     30.993    -0.000

   4   3p3/2 -3/2  -2  13      -2.31336610        -4255.546    -1.000
   4   3p3/2 -1/2  -2   4      -2.32180542        -1168.698    -0.636
   4   3p1/2 -1/2   1   5      -2.41496369        -7774.236     0.635
   4   3p3/2  1/2  -2   4      -2.33217031         2288.877    -0.116
   4   3p1/2  1/2   1   4      -2.40455317         6647.012     0.116
   4   3p3/2  3/2  -2   3      -2.34712209         4262.637     1.000
                                                      0.046    -0.000

  ---------------------------------------------------------
                                                    -51.419
                                      (S)           -51.669
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004229

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.29253374      -345270.327    -0.997
   5   1s1/2  1/2  -1   2    -109.29251539       345270.349     0.997
                                                      0.022    -0.000

   5   2s1/2 -1/2  -1  12      -6.64087851       -23334.051    -1.000
   5   2s1/2  1/2  -1   3      -6.64085655        23334.049     1.000
                                                     -0.002    -0.000

   5   2p3/2 -3/2  -2  19      -3.85372718        -3543.754    -1.000
   5   2p3/2 -1/2  -2   4      -3.85371846        -1182.051    -0.332
   5   2p1/2 -1/2   1   5      -3.88603539        -6004.309     0.332
   5   2p3/2  1/2  -2   3      -3.85370975         1180.454     0.334
   5   2p1/2  1/2   1   3      -3.88604410         6005.903    -0.334
   5   2p3/2  3/2  -2   3      -3.85370105         3543.757     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.020
                                      (S)             0.020
  *********************************************************


          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    -355.57286568     -1761374.210    -0.992
   6   1s1/2  1/2  -1   2    -355.57286034      1761374.218     0.992
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   8     -38.06855245      -154138.910    -0.999
   6   2s1/2  1/2  -1   3     -38.06847750       154139.293     0.999
                                                      0.382    -0.000

   6   2p3/2 -3/2  -2  10     -31.20283580       -25850.483    -0.998
   6   2p3/2 -1/2  -2   3     -31.20281549        -8617.878    -0.333
   6   2p1/2 -1/2   1   5     -31.62587638       -45074.294     0.332
   6   2p3/2  1/2  -2   3     -31.20279519         8615.799     0.333
   6   2p1/2  1/2   1   3     -31.62589633        45076.307    -0.332
   6   2p3/2  3/2  -2   2     -31.20277489        25850.548     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.32495171       -21138.063    -1.000
   6   3s1/2  1/2  -1   3      -3.32472858        21138.039     1.000
                                                     -0.024     0.000

   6   3p3/2 -3/2  -2  14      -1.59603149        -2947.025    -1.000
   6   3p3/2 -1/2  -2   4      -1.59595716         -986.214    -0.329
   6   3p1/2 -1/2   1   5      -1.64368374        -5150.186     0.329
   6   3p3/2  1/2  -2   3      -1.59588306          978.519     0.337
   6   3p1/2  1/2   1   3      -1.64375790         5157.886    -0.337
   6   3p3/2  3/2  -2   3      -1.59580919         2947.019     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.364
                                      (S)             0.367
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000176

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.99158801     -2023759.155    -0.991
   7   1s1/2  1/2  -1   2    -391.99158054      2023759.183     0.991
                                                      0.028    -0.000

   7   2s1/2 -1/2  -1   7     -42.92751613      -180173.165    -0.998
   7   2s1/2  1/2  -1   3     -42.92735754       180174.003     0.998
                                                      0.838    -0.000

   7   2p3/2 -3/2  -2   9     -35.53349481       -30282.010    -0.998
   7   2p3/2 -1/2  -2   3     -35.53345244       -10096.094    -0.332
   7   2p1/2 -1/2   1   5     -36.05382566       -53022.133     0.332
   7   2p3/2  1/2  -2   3     -35.53341008        10091.962     0.333
   7   2p1/2  1/2   1   3     -36.05386720        53026.121    -0.332
   7   2p3/2  3/2  -2   2     -35.53336772        30282.152     0.998
                                                     -0.002    -0.000

   7   3s1/2 -1/2  -1  11      -3.89484159       -25288.050    -1.000
   7   3s1/2  1/2  -1   3      -3.89441898        25287.851     1.000
                                                     -0.199     0.000

   7   3p3/2 -3/2  -2  14      -1.98048942        -3576.601    -1.000
   7   3p3/2 -1/2  -2   4      -1.98034989        -1199.120    -0.327
   7   3p1/2 -1/2   1   5      -2.04126860        -6276.350     0.327
   7   3p3/2  1/2  -2   3      -1.98021100         1185.402     0.339
   7   3p1/2  1/2   1   3      -2.04140779         6290.113    -0.339
   7   3p3/2  3/2  -2   3      -1.98007274         3576.555     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.664
                                      (S)             0.667
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000130

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.24718806     -2312245.065    -0.990
   8   1s1/2  1/2  -1   2    -430.24738561      2312242.180     0.990
                                                     -2.885     0.000

   8   2s1/2 -1/2  -1   7     -48.02736405      -209263.495    -0.998
   8   2s1/2  1/2  -1   3     -48.04219406       209182.214     0.998
                                                    -81.281     0.000

   8   2p3/2 -3/2  -2   9     -40.09024303       -35220.197    -0.998
   8   2p3/2 -1/2  -2   4     -40.09408749       -11561.500    -0.349
   8   2p1/2 -1/2   1   5     -40.73216504       -62099.296     0.348
   8   2p3/2  1/2  -2   3     -40.09797773        11923.854     0.316
   8   2p1/2  1/2   1   3     -40.72835907        61750.887    -0.315
   8   2p3/2  3/2  -2   3     -40.10191546        35206.460     0.998
                                                      0.208     0.000

   8   3s1/2 -1/2  -1  10      -4.43072931       -29878.497    -1.000
   8   3s1/2  1/2  -1   3      -4.46599495        29909.910     1.000
                                                     31.413    -0.000

   8   3p3/2 -3/2  -2  13      -2.32697286        -4267.453    -1.000
   8   3p3/2 -1/2  -2   4      -2.33553521        -1171.329    -0.639
   8   3p1/2 -1/2   1   5      -2.42931845        -7796.133     0.639
   8   3p3/2  1/2  -2   4      -2.34607082         2313.594    -0.123
   8   3p1/2  1/2   1   4      -2.41873681         6646.735     0.123
   8   3p3/2  3/2  -2   3      -2.36136928         4274.620     1.000
                                                      0.035    -0.000

  ---------------------------------------------------------
                                                    -52.510
                                      (S)           -52.753
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003573


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0361569031
                  INT       -0.0361569031     RAT   1.0000000000
 IT   1  spin     DNS       -0.0011218368
                  INT       -0.0011218368     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000129351
                  INT        0.0000129351     RAT   1.0000000000
 IT   2  charge   DNS       -0.0218456420
                  INT       -0.0218456420     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010558554
                  INT       -0.0010558554     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003414233
                  INT       -0.0003414233     RAT   1.0000000000
 IT   3  charge   DNS       -0.0021696546
                  INT       -0.0021696546     RAT   1.0000000000
 IT   3  spin     DNS       -0.0044448873
                  INT       -0.0044448873     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000744030
                  INT       -0.0000744030     RAT   1.0000000000
 IT   4  charge   DNS        0.0053341847
                  INT        0.0053341847     RAT   1.0000000000
 IT   4  spin     DNS       -0.0058836667
                  INT       -0.0058836667     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001722902
                  INT        0.0001722902     RAT   1.0000000000
 IT   5  charge   DNS       -0.0353738592
                  INT       -0.0353738592     RAT   1.0000000000
 IT   5  spin     DNS       -0.0008830370
                  INT       -0.0008830370     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000262586
                  INT       -0.0000262586     RAT   1.0000000000
 IT   6  charge   DNS       -0.0540414412
                  INT       -0.0540414412     RAT   1.0000000000
 IT   6  spin     DNS       -0.0043583822
                  INT       -0.0043583822     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001027240
                  INT       -0.0001027240     RAT   1.0000000000
 IT   7  charge   DNS       -0.0506065639
                  INT       -0.0506065639     RAT   1.0000000000
 IT   7  spin     DNS       -0.0067890750
                  INT       -0.0067890750     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001032581
                  INT       -0.0001032581     RAT   1.0000000000
 IT   8  charge   DNS       -0.0375906156
                  INT       -0.0375906156     RAT   1.0000000000
 IT   8  spin     DNS        0.0012433738
                  INT        0.0012433738     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007227570
                  INT       -0.0007227570     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1400000848
 <SCF>:     TOTDOSEF    25.9343179790  TOTDOSEFX   25.9343179790

 <CHRDNS>:  TOTNOS       9.1400000848  DQ           0.1400000848
 <CHRDNS>:  TOTDOS      25.9343179790  TOTDOSX     25.9343179790


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.14000008 els.
 E_F CORRECTION     -0.00539826
 NEW FERMI ENERGY    0.73240299


  33 E= 0.7324 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1098   1.0330    0.0033  -0.0022  -0.00000  0.00000    -5.95 s      0.03
  p    1.1431   1.5327   -0.0168  -0.0087   0.00099 -0.00001     0.04 ns     0.00
  d    1.4777   0.3368    0.0319   0.0019  -0.00415 -0.00005    -0.02 cor    0.03
  f    0.3525   0.0622    0.0004   0.0007  -0.00100  0.00003   -0.01
 sum   3.0831   2.9647    0.0188  -0.0084  -0.00416 -0.00003    -5.95 v+c   -5.92
 E_band         1.37073832 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7324 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1232   0.5749   -0.0007  -0.0023   0.00000  0.00000   -11.24 s      0.18
  p    1.7540   0.7150   -0.1683  -0.0020   0.00153 -0.00007    -0.06 ns    -0.00
  d   15.1790   2.5287   -0.8966  -0.0110   0.05141 -0.00166    -0.29 cor    0.18
  f    0.3608   0.0709    0.0006   0.0006  -0.00083  0.00003   -0.01
 sum  17.4170   3.8895   -1.0650  -0.0146   0.05211 -0.00169   -11.61 v+c  -11.43
 E_band         2.31312078 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7324 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1189   0.6264   -0.0000  -0.0024   0.00000  0.00000   -11.70 s      0.51
  p    1.5805   0.7985   -0.1294  -0.0034   0.00142 -0.00005    -0.02 ns    -0.00
  d   14.8250   3.5285   -0.7099  -0.0334   0.06429 -0.00061    -0.06 cor    0.51
  f    0.3537   0.0679    0.0004   0.0007  -0.00086  0.00003   -0.01
 sum  16.8780   5.0213   -0.8388  -0.0384   0.06485 -0.00062   -11.78 v+c  -11.28
 E_band         3.00719726 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7324 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1180   0.6672   -0.0004   0.0032  -0.00000 -0.00000    21.50 s    -51.67
  p    1.5093   0.8570   -0.1237   0.0053   0.00154 -0.00011    -0.19 ns     0.25
  d   13.7029   4.5429   -1.5432   0.2944   0.12676 -0.00312    -2.31 cor  -51.42
  f    0.3443   0.0652    0.0019   0.0009  -0.00081  0.00004   -0.01
 sum  15.6744   6.1323   -1.6654   0.3037   0.12749 -0.00319    18.98 v+c  -32.44
 E_band         3.67618791 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7324 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2322   0.9993    0.0133  -0.0026  -0.00000  0.00000    -6.83 s      0.02
  p    1.1606   1.4866   -0.0126  -0.0081   0.00063 -0.00001     0.03 ns     0.00
  d    1.7653   0.3760   -0.1002   0.0032  -0.00645 -0.00020    -0.03 cor    0.02
  f    0.2965   0.0650   -0.0160   0.0009  -0.00156  0.00001   -0.01
 sum   3.4546   2.9269   -0.1154  -0.0065  -0.00738 -0.00020    -6.84 v+c   -6.82
 E_band         1.33205563 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7324 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1883   0.5623    0.0038  -0.0019  -0.00000  0.00000    -9.44 s      0.37
  p    1.4397   0.7693   -0.1063  -0.0022   0.00061 -0.00003    -0.02 ns    -0.00
  d   10.4651   2.4923   -0.3235  -0.0263   0.01125 -0.00087    -0.10 cor    0.36
  f    0.3319   0.0733   -0.0171   0.0010  -0.00167  0.00001   -0.01
 sum  12.4250   3.8972   -0.4431  -0.0295   0.01018 -0.00089    -9.57 v+c   -9.21
 E_band         2.23810104 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7324 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1906   0.6111    0.0048  -0.0021  -0.00000  0.00000   -10.36 s      0.67
  p    1.3508   0.8438   -0.0851  -0.0032   0.00057 -0.00002     0.01 ns    -0.00
  d   15.1107   3.5016    0.0124  -0.0472   0.00528 -0.00049     0.01 cor    0.66
  f    0.3208   0.0706   -0.0167   0.0010  -0.00163  0.00001   -0.01
 sum  16.9729   5.0271   -0.0847  -0.0516   0.00422 -0.00050   -10.35 v+c   -9.69
 E_band         2.92429744 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7324 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1957   0.6466    0.0051   0.0036  -0.00000 -0.00000    22.06 s    -52.75
  p    1.3265   0.8906   -0.0842   0.0055   0.00069 -0.00008    -0.16 ns     0.24
  d   19.8098   4.5019    1.1249   0.3753   0.12404 -0.00647    -3.99 cor  -52.51
  f    0.3093   0.0679   -0.0152   0.0012  -0.00157  0.00001   -0.01
 sum  21.6413   6.1070    1.0305   0.3855   0.12315 -0.00654    17.90 v+c  -34.61
 E_band         3.59334256 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.9343   9.0000             0.1304           -0.00320
 E_band         5.10725328 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964665479368056     
 <SCF>:   QEL    21.889482812934457     
 <SCF>:   QEL    23.021326184634841     
 <SCF>:   QEL    24.132290786976718     
 <SCF>:   QEL    12.926918709141615     
 <SCF>:   QEL    21.897220397127267     
 <SCF>:   QEL    23.027131643415370     
 <SCF>:   QEL    24.106968080919145     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96467  -0.03533   0.00000    1   0.01469  -0.01029
       2   721  22  21.88948  -0.11052   0.00000    1   0.01469  -0.01029
       3   721  23  23.02133   0.02133  -0.00000    1   0.01469  -0.01029
       4   721  24  24.13229   0.13229   0.00000    1   0.01469  -0.01029
       5   721  13  12.92692  -0.07308   0.00000    2  -0.01469   0.01029
       6   721  22  21.89722  -0.10278   0.00000    2  -0.01469   0.01029
       7   721  23  23.02713   0.02713  -0.00000    2  -0.01469   0.01029
       8   721  24  24.10697   0.10697   0.00000    2  -0.01469   0.01029

     total energy       -3090.28253558

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.761165
 *******************************************************************************

     rms-error for type  1:  V =  6.0235D-01     B =  3.9554D-03
     rms-error for type  2:  V =  4.4449D-01     B =  3.7587D-03
     rms-error for type  3:  V =  3.0251D-01     B =  8.0823D-03
     rms-error for type  4:  V =  7.3503D-01     B =  4.4783D-02
     rms-error for type  5:  V =  1.4002D+00     B =  3.2066D-03
     rms-error for type  6:  V =  4.5818D-01     B =  7.4891D-03
     rms-error for type  7:  V =  3.1771D-01     B =  1.0250D-02
     rms-error for type  8:  V =  4.3983D-01     B =  3.4003D-02
     iter.   6     average:  V =  1.4002D+00     B =  4.4783D-02

     execution time for last iteration        12.098 sec


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


 *******************************************************************************
   6 ERR 0.140E+01 0.448E-01 EF  0.73240 -0.00540 D  25.934 M   0.1304  -0.0032
     ETOT      -3090.28253558    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.593

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.312959     2     2    core     -
          Al     1  13   2  s  1/2      -6.666408     2     4    core     -
          Al     1  13   2  p  1/2      -3.911247
          Al     1  13   2  p  3/2      -3.878940     6    10    core     -

          Ti     2  22   1  s  1/2    -355.562797     2     2    core     -
          Ti     2  22   2  s  1/2     -38.058702     2     4    core     -
          Ti     2  22   2  p  1/2     -31.616011
          Ti     2  22   2  p  3/2     -31.192935     6    10    core     -
          Ti     2  22   3  s  1/2      -3.320185     2    12    core     -
          Ti     2  22   3  p  1/2      -1.640288
          Ti     2  22   3  p  3/2      -1.592611     6    18    core     -

          V      3  23   1  s  1/2    -391.980120     2     2    core     -
          V      3  23   2  s  1/2     -42.916708     2     4    core     -
          V      3  23   2  p  1/2     -36.043025
          V      3  23   2  p  3/2     -35.522616     6    10    core     -
          V      3  23   3  s  1/2      -3.886796     2    12    core     -
          V      3  23   3  p  1/2      -2.034373
          V      3  23   3  p  3/2      -1.973418     6    18    core     -

          Cr     4  24   1  s  1/2    -430.236974     2     2    core     -
          Cr     4  24   2  s  1/2     -48.031125     2     4    core     -
          Cr     4  24   2  p  1/2     -40.725754
          Cr     4  24   2  p  3/2     -40.091679     6    10    core     -
          Cr     4  24   3  s  1/2      -4.448845     2    12    core     -
          Cr     4  24   3  p  1/2      -2.421436
          Cr     4  24   3  p  3/2      -2.344997     6    18    core     -

          Al     5  13   1  s  1/2    -109.316996     2     2    core     -
          Al     5  13   2  s  1/2      -6.663684     2     4    core     -
          Al     5  13   2  p  1/2      -3.908813
          Al     5  13   2  p  3/2      -3.876474     6    10    core     -

          Ti     6  22   1  s  1/2    -355.602795     2     2    core     -
          Ti     6  22   2  s  1/2     -38.098502     2     4    core     -
          Ti     6  22   2  p  1/2     -31.655989
          Ti     6  22   2  p  3/2     -31.232895     6    10    core     -
          Ti     6  22   3  s  1/2      -3.344182     2    12    core     -
          Ti     6  22   3  p  1/2      -1.661818
          Ti     6  22   3  p  3/2      -1.613877     6    18    core     -

          V      7  23   1  s  1/2    -392.020736     2     2    core     -
          V      7  23   2  s  1/2     -42.956890     2     4    core     -
          V      7  23   2  p  1/2     -36.083422
          V      7  23   2  p  3/2     -35.562992     6    10    core     -
          V      7  23   3  s  1/2      -3.912021     2    12    core     -
          V      7  23   3  p  1/2      -2.057529
          V      7  23   3  p  3/2      -1.996304     6    18    core     -

          Cr     8  24   1  s  1/2    -430.266747     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060068     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754919
          Cr     8  24   2  p  3/2     -40.120823     6    10    core     -
          Cr     8  24   3  s  1/2      -4.466808     2    12    core     -
          Cr     8  24   3  p  1/2      -2.437985
          Cr     8  24   3  p  3/2      -2.361326     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.31297453      -345268.660    -0.997
   1   1s1/2  1/2  -1   2    -109.31294419       345268.710     0.997
                                                      0.050    -0.000

   1   2s1/2 -1/2  -1  12      -6.66642644       -23326.452    -1.000
   1   2s1/2  1/2  -1   3      -6.66638968        23326.448     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.87896245        -3541.896    -1.000
   1   2p3/2 -1/2  -2   4      -3.87894769        -1181.988    -0.332
   1   2p1/2 -1/2   1   5      -3.91123985        -6000.629     0.332
   1   2p3/2  1/2  -2   3      -3.87893294         1179.283     0.334
   1   2p1/2  1/2   1   3      -3.91125459         6003.329    -0.334
   1   2p3/2  3/2  -2   3      -3.87891820         3541.902     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    -355.56280234     -1761374.370    -0.992
   2   1s1/2  1/2  -1   2    -355.56279231      1761374.377     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.05873707      -154137.219    -0.999
   2   2s1/2  1/2  -1   3     -38.05866728       154137.547     0.999
                                                      0.329    -0.000

   2   2p3/2 -3/2  -2  10     -31.19296380       -25850.185    -0.998
   2   2p3/2 -1/2  -2   3     -31.19294439        -8617.732    -0.333
   2   2p1/2 -1/2   1   5     -31.61600099       -45073.823     0.332
   2   2p3/2  1/2  -2   3     -31.19292497         8615.744     0.333
   2   2p1/2  1/2   1   3     -31.61602010        45075.755    -0.332
   2   2p3/2  3/2  -2   2     -31.19290556        25850.241     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.32028346       -21112.174    -1.000
   2   3s1/2  1/2  -1   3      -3.32008588        21112.112     1.000
                                                     -0.062     0.000

   2   3p3/2 -3/2  -2  14      -1.59270877        -2941.392    -1.000
   2   3p3/2 -1/2  -2   4      -1.59264321         -983.880    -0.330
   2   3p1/2 -1/2   1   5      -1.64025527        -5140.992     0.329
   2   3p3/2  1/2  -2   3      -1.59257783          977.085     0.337
   2   3p1/2  1/2   1   3      -1.64032074         5147.797    -0.337
   2   3p3/2  3/2  -2   3      -1.59251262         2941.380     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.272
                                      (S)             0.274
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000183

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.98012646     -2023758.375    -0.991
   3   1s1/2  1/2  -1   2    -391.98011307      2023758.416     0.991
                                                      0.041    -0.000

   3   2s1/2 -1/2  -1   7     -42.91680614      -180171.884    -0.998
   3   2s1/2  1/2  -1   3     -42.91660979       180172.898     0.998
                                                      1.014    -0.000

   3   2p3/2 -3/2  -2   9     -35.52269555       -30281.676    -0.998
   3   2p3/2 -1/2  -2   3     -35.52264261       -10096.504    -0.332
   3   2p1/2 -1/2   1   5     -36.04299912       -53021.074     0.331
   3   2p3/2  1/2  -2   3     -35.52258968        10091.340     0.333
   3   2p1/2  1/2   1   3     -36.04305106        53026.065    -0.332
   3   2p3/2  3/2  -2   2     -35.52253676        30281.847     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  11      -3.88705540       -25268.388    -1.000
   3   3s1/2  1/2  -1   3      -3.88653689        25268.130     1.000
                                                     -0.258     0.000

   3   3p3/2 -3/2  -2  14      -1.97367407        -3571.929    -1.000
   3   3p3/2 -1/2  -2   4      -1.97350259        -1199.161    -0.326
   3   3p1/2 -1/2   1   5      -2.03428883        -6266.779     0.326
   3   3p3/2  1/2  -2   3      -1.97333207         1182.312     0.341
   3   3p1/2  1/2   1   3      -2.03445972         6283.681    -0.340
   3   3p3/2  3/2  -2   3      -1.97316250         3571.873     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.792
                                      (S)             0.797
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000197

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.23688880     -2312234.749    -0.990
   4   1s1/2  1/2  -1   2    -430.23705840      2312232.078     0.990
                                                     -2.671     0.000

   4   2s1/2 -1/2  -1   7     -48.02413590      -209248.545    -0.998
   4   2s1/2  1/2  -1   3     -48.03811594       209171.756     0.998
                                                    -76.790     0.000

   4   2p3/2 -3/2  -2   9     -40.08618114       -35216.796    -0.998
   4   2p3/2 -1/2  -2   4     -40.08980553       -11570.435    -0.348
   4   2p1/2 -1/2   1   5     -40.72758834       -62084.450     0.347
   4   2p3/2  1/2  -2   3     -40.09347061        11911.804     0.317
   4   2p1/2  1/2   1   3     -40.72400289        61756.254    -0.316
   4   2p3/2  3/2  -2   3     -40.09717779        35203.819     0.998
                                                      0.196     0.000

   4   3s1/2 -1/2  -1  11      -4.43222538       -29870.906    -1.000
   4   3s1/2  1/2  -1   3      -4.46546565        29900.889     1.000
                                                     29.983    -0.000

   4   3p3/2 -3/2  -2  13      -2.32879566        -4265.658    -1.000
   4   3p3/2 -1/2  -2   4      -2.33699159        -1173.517    -0.626
   4   3p1/2 -1/2   1   5      -2.42946590        -7789.762     0.626
   4   3p3/2  1/2  -2   4      -2.34700574         2245.843    -0.096
   4   3p1/2  1/2   1   4      -2.41940773         6710.632     0.097
   4   3p3/2  3/2  -2   3      -2.36120133         4272.503     1.000
                                                      0.041    -0.000

  ---------------------------------------------------------
                                                    -49.242
                                      (S)           -49.479
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003976

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.31701009      -345272.220    -0.997
   5   1s1/2  1/2  -1   2    -109.31698201       345272.257     0.997
                                                      0.037    -0.000

   5   2s1/2 -1/2  -1  12      -6.66370116       -23340.177    -1.000
   5   2s1/2  1/2  -1   3      -6.66366751        23340.174     1.000
                                                     -0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.87649426        -3545.132    -1.000
   5   2p3/2 -1/2  -2   4      -3.87648086        -1182.941    -0.332
   5   2p1/2 -1/2   1   5      -3.90880620        -6006.184     0.332
   5   2p3/2  1/2  -2   3      -3.87646747         1180.486     0.334
   5   2p1/2  1/2   1   3      -3.90881958         6008.635    -0.334
   5   2p3/2  3/2  -2   3      -3.87645409         3545.137     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.033
                                      (S)             0.033
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.60279942     -1761373.188    -0.992
   6   1s1/2  1/2  -1   2    -355.60279064      1761373.204     0.992
                                                      0.016    -0.000

   6   2s1/2 -1/2  -1   8     -38.09856232      -154144.919    -0.999
   6   2s1/2  1/2  -1   3     -38.09844190       154145.532     0.999
                                                      0.613    -0.000

   6   2p3/2 -3/2  -2  10     -31.23294395       -25851.299    -0.998
   6   2p3/2 -1/2  -2   3     -31.23291128        -8618.790    -0.333
   6   2p1/2 -1/2   1   5     -31.65597327       -45075.070     0.332
   6   2p3/2  1/2  -2   3     -31.23287861         8615.445     0.333
   6   2p1/2  1/2   1   3     -31.65600537        45078.310    -0.332
   6   2p3/2  3/2  -2   2     -31.23284595        25851.403     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.34436098       -21175.108    -1.000
   6   3s1/2  1/2  -1   3      -3.34400376        21175.066     1.000
                                                     -0.042     0.000

   6   3p3/2 -3/2  -2  14      -1.61405488        -2955.396    -1.000
   6   3p3/2 -1/2  -2   4      -1.61393565         -991.356    -0.327
   6   3p1/2 -1/2   1   5      -1.66175943        -5162.166     0.326
   6   3p3/2  1/2  -2   3      -1.61381701          979.037     0.340
   6   3p1/2  1/2   1   3      -1.66187816         5174.492    -0.340
   6   3p3/2  3/2  -2   3      -1.61369895         2955.385     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.583
                                      (S)             0.587
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000280

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.02074185     -2023757.445    -0.991
   7   1s1/2  1/2  -1   2    -392.02072987      2023757.493     0.991
                                                      0.049    -0.000

   7   2s1/2 -1/2  -1   7     -42.95701918      -180180.022    -0.998
   7   2s1/2  1/2  -1   3     -42.95676156       180181.382     0.998
                                                      1.360    -0.000

   7   2p3/2 -3/2  -2   9     -35.56309552       -30282.873    -0.998
   7   2p3/2 -1/2  -2   3     -35.56302668       -10097.688    -0.332
   7   2p1/2 -1/2   1   5     -36.08338861       -53022.386     0.331
   7   2p3/2  1/2  -2   3     -35.56295785        10090.975     0.333
   7   2p1/2  1/2   1   3     -36.08345610        53028.866    -0.332
   7   2p3/2  3/2  -2   3     -35.56288905        30283.103     0.998
                                                     -0.003    -0.000

   7   3s1/2 -1/2  -1  10      -3.91236260       -25331.777    -1.000
   7   3s1/2  1/2  -1   3      -3.91167949        25331.442     1.000
                                                     -0.335     0.000

   7   3p3/2 -3/2  -2  14      -1.99664071        -3586.310    -1.000
   7   3p3/2 -1/2  -2   4      -1.99641463        -1206.684    -0.323
   7   3p1/2 -1/2   1   5      -2.05741865        -6288.663     0.323
   7   3p3/2  1/2  -2   3      -1.99619022         1184.519     0.343
   7   3p1/2  1/2   1   3      -2.05764355         6310.901    -0.343
   7   3p3/2  3/2  -2   3      -1.99596744         3586.234     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.068
                                      (S)             1.074
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000206

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26665880     -2312234.930    -0.990
   8   1s1/2  1/2  -1   2    -430.26683497      2312232.168     0.990
                                                     -2.763     0.000

   8   2s1/2 -1/2  -1   7     -48.05284050      -209257.043    -0.998
   8   2s1/2  1/2  -1   3     -48.06729712       209177.641     0.998
                                                    -79.401     0.000

   8   2p3/2 -3/2  -2   9     -40.11513823       -35218.150    -0.998
   8   2p3/2 -1/2  -2   4     -40.11888474       -11565.294    -0.348
   8   2p1/2 -1/2   1   5     -40.75681782       -62091.666     0.347
   8   2p3/2  1/2  -2   3     -40.12267472        11918.304     0.317
   8   2p1/2  1/2   1   3     -40.75311016        61752.276    -0.316
   8   2p3/2  3/2  -2   3     -40.12650976        35204.732     0.998
                                                      0.203     0.000

   8   3s1/2 -1/2  -1  11      -4.44961951       -29919.991    -1.000
   8   3s1/2  1/2  -1   3      -4.48399800        29950.857     1.000
                                                     30.866    -0.000

   8   3p3/2 -3/2  -2  13      -2.34456278        -4276.971    -1.000
   8   3p3/2 -1/2  -2   4      -2.35297277        -1175.107    -0.633
   8   3p1/2 -1/2   1   5      -2.44636343        -7811.618     0.633
   8   3p3/2  1/2  -2   4      -2.36328687         2286.538    -0.110
   8   3p1/2  1/2   1   4      -2.43600422         6693.191     0.111
   8   3p3/2  3/2  -2   3      -2.37809206         4283.997     1.000
                                                      0.031    -0.000

  ---------------------------------------------------------
                                                    -51.064
                                      (S)           -51.298
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003393


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0365465263
                  INT       -0.0365465263     RAT   1.0000000000
 IT   1  spin     DNS       -0.0010032575
                  INT       -0.0010032575     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000131438
                  INT        0.0000131438     RAT   1.0000000000
 IT   2  charge   DNS       -0.0186481154
                  INT       -0.0186481154     RAT   1.0000000000
 IT   2  spin     DNS       -0.0026124581
                  INT       -0.0026124581     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002408764
                  INT       -0.0002408764     RAT   1.0000000000
 IT   3  charge   DNS       -0.0034370829
                  INT       -0.0034370829     RAT   1.0000000000
 IT   3  spin     DNS       -0.0055091764
                  INT       -0.0055091764     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000243548
                  INT        0.0000243548     RAT   1.0000000000
 IT   4  charge   DNS        0.0016512806
                  INT        0.0016512806     RAT   1.0000000000
 IT   4  spin     DNS       -0.0069787949
                  INT       -0.0069787949     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002481354
                  INT        0.0002481354     RAT   1.0000000000
 IT   5  charge   DNS       -0.0356166279
                  INT       -0.0356166279     RAT   1.0000000000
 IT   5  spin     DNS       -0.0009257378
                  INT       -0.0009257378     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000356870
                  INT       -0.0000356870     RAT   1.0000000000
 IT   6  charge   DNS       -0.0560101263
                  INT       -0.0560101263     RAT   1.0000000000
 IT   6  spin     DNS       -0.0045442429
                  INT       -0.0045442429     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001301467
                  INT       -0.0001301467     RAT   1.0000000000
 IT   7  charge   DNS       -0.0532782751
                  INT       -0.0532782751     RAT   1.0000000000
 IT   7  spin     DNS       -0.0065501977
                  INT       -0.0065501977     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001626674
                  INT       -0.0001626674     RAT   1.0000000000
 IT   8  charge   DNS       -0.0377979880
                  INT       -0.0377979880     RAT   1.0000000000
 IT   8  spin     DNS        0.0031147146
                  INT        0.0031147146     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0008130675
                  INT       -0.0008130675     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.2585545989
 <SCF>:     TOTDOSEF    25.8128571393  TOTDOSEFX   25.8128571393

 <CHRDNS>:  TOTNOS       9.2585545989  DQ           0.2585545989
 <CHRDNS>:  TOTDOS      25.8128571393  TOTDOSX     25.8128571393


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.25855460 els.
 E_F CORRECTION     -0.01001650
 NEW FERMI ENERGY    0.72238649


  33 E= 0.7224 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1095   1.0323    0.0049  -0.0022  -0.00000  0.00000    -5.79 s      0.05
  p    1.1365   1.5201    0.0013  -0.0087   0.00116 -0.00000     0.04 ns     0.00
  d    1.5112   0.3291    0.0522   0.0017  -0.00522 -0.00005    -0.02 cor    0.05
  f    0.3558   0.0612    0.0045   0.0006  -0.00144  0.00003   -0.01
 sum   3.1129   2.9428    0.0629  -0.0085  -0.00549 -0.00003    -5.78 v+c   -5.73
 E_band         1.34043402 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7224 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1209   0.5730    0.0010  -0.0022  -0.00000  0.00000   -11.03 s      0.27
  p    1.6750   0.7041   -0.1330  -0.0020   0.00181 -0.00007    -0.07 ns    -0.00
  d   14.3077   2.5573   -0.9509  -0.0132   0.07767 -0.00173    -0.31 cor    0.27
  f    0.3637   0.0696    0.0047   0.0006  -0.00127  0.00003   -0.01
 sum  16.4672   3.9041   -1.0781  -0.0168   0.07821 -0.00176   -11.41 v+c  -11.14
 E_band         2.29276049 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7224 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1175   0.6221    0.0016  -0.0023  -0.00000  0.00000   -11.58 s      0.80
  p    1.5286   0.7825   -0.1004  -0.0034   0.00165 -0.00005    -0.03 ns    -0.00
  d   13.8604   3.5457   -0.5805  -0.0369   0.07036 -0.00051    -0.02 cor    0.79
  f    0.3553   0.0666    0.0045   0.0006  -0.00128  0.00003   -0.01
 sum  15.8619   5.0168   -0.6748  -0.0420   0.07073 -0.00053   -11.64 v+c  -10.84
 E_band         2.96859704 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7224 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1172   0.6607    0.0012   0.0030  -0.00000 -0.00000    20.18 s    -49.48
  p    1.4717   0.8363   -0.0964   0.0049   0.00176 -0.00011    -0.18 ns     0.24
  d   13.1306   4.5488   -1.1592   0.2866   0.12202 -0.00298    -2.25 cor  -49.24
  f    0.3450   0.0638    0.0058   0.0008  -0.00122  0.00004   -0.01
 sum  15.0646   6.1096   -1.2486   0.2952   0.12257 -0.00305    17.73 v+c  -31.51
 E_band         3.62101266 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7224 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2405   1.0043    0.0169  -0.0025  -0.00000  0.00000    -6.65 s      0.03
  p    1.1452   1.4875    0.0037  -0.0080   0.00074 -0.00001     0.03 ns     0.00
  d    1.7109   0.3698   -0.0956   0.0031  -0.00628 -0.00020    -0.03 cor    0.03
  f    0.2857   0.0639   -0.0123   0.0009  -0.00166  0.00001   -0.01
 sum   3.3824   2.9256   -0.0873  -0.0066  -0.00720 -0.00020    -6.66 v+c   -6.63
 E_band         1.30725361 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7224 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1909   0.5601    0.0068  -0.0019  -0.00000  0.00000    -9.30 s      0.59
  p    1.3826   0.7584   -0.0813  -0.0022   0.00065 -0.00003    -0.02 ns    -0.00
  d   10.5920   2.5190   -0.1712  -0.0280   0.01343 -0.00088    -0.10 cor    0.58
  f    0.3193   0.0718   -0.0129   0.0009  -0.00178  0.00000   -0.01
 sum  12.4848   3.9093   -0.2585  -0.0312   0.01229 -0.00091    -9.43 v+c   -8.85
 E_band         2.21726639 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7224 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1942   0.6063    0.0078  -0.0021  -0.00000  0.00000   -10.26 s      1.07
  p    1.3103   0.8279   -0.0639  -0.0031   0.00062 -0.00002     0.01 ns    -0.01
  d   15.5552   3.5196    0.2470  -0.0505   0.01167 -0.00051     0.01 cor    1.07
  f    0.3076   0.0690   -0.0126   0.0009  -0.00173  0.00001   -0.01
 sum  17.3674   5.0228    0.1783  -0.0549   0.01056 -0.00052   -10.26 v+c   -9.19
 E_band         2.88735017 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7224 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1999   0.6408    0.0082   0.0034  -0.00000 -0.00000    21.34 s    -51.30
  p    1.2927   0.8721   -0.0633   0.0053   0.00075 -0.00008    -0.15 ns     0.23
  d   20.7279   4.5772    1.4862   0.3758   0.17919 -0.00641    -4.01 cor  -51.06
  f    0.2963   0.0663   -0.0114   0.0011  -0.00167  0.00001   -0.01
 sum  22.5168   6.1563    1.4198   0.3857   0.17826 -0.00648    17.16 v+c  -33.90
 E_band         3.58060705 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.8129   9.0000             0.1255           -0.00314
 E_band         5.04555343 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.942750804590128     
 <SCF>:   QEL    21.904071231262904     
 <SCF>:   QEL    23.016835267777516     
 <SCF>:   QEL    24.109621678543995     
 <SCF>:   QEL    12.925623970273094     
 <SCF>:   QEL    21.909276277156877     
 <SCF>:   QEL    23.022836435226449     
 <SCF>:   QEL    24.156299442356534     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.94275  -0.05725  -0.00000    1  -0.00030   0.00021
       2   721  22  21.90407  -0.09593  -0.00000    1  -0.00030   0.00021
       3   721  23  23.01684   0.01684   0.00000    1  -0.00030   0.00021
       4   721  24  24.10962   0.10962  -0.00000    1  -0.00030   0.00021
       5   721  13  12.92562  -0.07438  -0.00000    2   0.00030  -0.00021
       6   721  22  21.90928  -0.09072  -0.00000    2   0.00030  -0.00021
       7   721  23  23.02284   0.02284  -0.00000    2   0.00030  -0.00021
       8   721  24  24.15630   0.15630  -0.00000    2   0.00030  -0.00021

     total energy       -3090.29292272

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.758290
 *******************************************************************************

     rms-error for type  1:  V =  6.5181D-01     B =  3.6961D-03
     rms-error for type  2:  V =  1.5336D-01     B =  4.0595D-03
     rms-error for type  3:  V =  3.4955D-01     B =  8.0095D-03
     rms-error for type  4:  V =  5.8810D-01     B =  4.1793D-02
     rms-error for type  5:  V =  1.4555D+00     B =  2.8794D-03
     rms-error for type  6:  V =  3.9342D-01     B =  7.2108D-03
     rms-error for type  7:  V =  1.7263D-01     B =  9.7932D-03
     rms-error for type  8:  V =  7.6882D-01     B =  3.1639D-02
     iter.   7     average:  V =  1.4555D+00     B =  4.1793D-02

     execution time for last iteration        12.074 sec


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


 *******************************************************************************
   7 ERR 0.146E+01 0.418E-01 EF  0.72239 -0.01002 D  25.813 M   0.1255  -0.0031
     ETOT      -3090.29292272    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.605

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.326237     2     2    core     -
          Al     1  13   2  s  1/2      -6.679227     2     4    core     -
          Al     1  13   2  p  1/2      -3.923978
          Al     1  13   2  p  3/2      -3.891664     6    10    core     -

          Ti     2  22   1  s  1/2    -355.585336     2     2    core     -
          Ti     2  22   2  s  1/2     -38.081116     2     4    core     -
          Ti     2  22   2  p  1/2     -31.638545
          Ti     2  22   2  p  3/2     -31.215457     6    10    core     -
          Ti     2  22   3  s  1/2      -3.333618     2    12    core     -
          Ti     2  22   3  p  1/2      -1.652723
          Ti     2  22   3  p  3/2      -1.604931     6    18    core     -

          V      3  23   1  s  1/2    -392.003673     2     2    core     -
          V      3  23   2  s  1/2     -42.940412     2     4    core     -
          V      3  23   2  p  1/2     -36.066853
          V      3  23   2  p  3/2     -35.546430     6    10    core     -
          V      3  23   3  s  1/2      -3.899896     2    12    core     -
          V      3  23   3  p  1/2      -2.046453
          V      3  23   3  p  3/2      -1.985353     6    18    core     -

          Cr     4  24   1  s  1/2    -430.248802     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048135     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742231
          Cr     4  24   2  p  3/2     -40.108193     6    10    core     -
          Cr     4  24   3  s  1/2      -4.460735     2    12    core     -
          Cr     4  24   3  p  1/2      -2.432443
          Cr     4  24   3  p  3/2      -2.355871     6    18    core     -

          Al     5  13   1  s  1/2    -109.338641     2     2    core     -
          Al     5  13   2  s  1/2      -6.684191     2     4    core     -
          Al     5  13   2  p  1/2      -3.929262
          Al     5  13   2  p  3/2      -3.896913     6    10    core     -

          Ti     6  22   1  s  1/2    -355.624857     2     2    core     -
          Ti     6  22   2  s  1/2     -38.121049     2     4    core     -
          Ti     6  22   2  p  1/2     -31.678569
          Ti     6  22   2  p  3/2     -31.255468     6    10    core     -
          Ti     6  22   3  s  1/2      -3.358925     2    12    core     -
          Ti     6  22   3  p  1/2      -1.675619
          Ti     6  22   3  p  3/2      -1.627572     6    18    core     -

          V      7  23   1  s  1/2    -392.042007     2     2    core     -
          V      7  23   2  s  1/2     -42.978918     2     4    core     -
          V      7  23   2  p  1/2     -36.105474
          V      7  23   2  p  3/2     -35.585038     6    10    core     -
          V      7  23   3  s  1/2      -3.925331     2    12    core     -
          V      7  23   3  p  1/2      -2.069937
          V      7  23   3  p  3/2      -2.008586     6    18    core     -

          Cr     8  24   1  s  1/2    -430.275871     2     2    core     -
          Cr     8  24   2  s  1/2     -48.074795     2     4    core     -
          Cr     8  24   2  p  1/2     -40.769031
          Cr     8  24   2  p  3/2     -40.134979     6    10    core     -
          Cr     8  24   3  s  1/2      -4.478304     2    12    core     -
          Cr     8  24   3  p  1/2      -2.448713
          Cr     8  24   3  p  3/2      -2.371943     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.32625610      -345269.715    -0.997
   1   1s1/2  1/2  -1   2    -109.32621716       345269.780     0.997
                                                      0.066    -0.000

   1   2s1/2 -1/2  -1  12      -6.67925039       -23330.147    -1.000
   1   2s1/2  1/2  -1   3      -6.67920309        23330.142     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.89169242        -3542.700    -1.000
   1   2p3/2 -1/2  -2   4      -3.89167341        -1182.647    -0.332
   1   2p1/2 -1/2   1   5      -3.92396884        -6001.580     0.331
   1   2p3/2  1/2  -2   3      -3.89165442         1179.164     0.335
   1   2p1/2  1/2   1   3      -3.92398783         6005.056    -0.335
   1   2p3/2  3/2  -2   3      -3.89163545         3542.707     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.061
                                      (S)             0.061
  *********************************************************


          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    -355.58534281     -1761373.633    -0.992
   2   1s1/2  1/2  -1   2    -355.58532995      1761373.642     0.992
                                                      0.010    -0.000

   2   2s1/2 -1/2  -1   8     -38.08116113      -154142.671    -0.999
   2   2s1/2  1/2  -1   3     -38.08107023       154143.101     0.999
                                                      0.430    -0.000

   2   2p3/2 -3/2  -2  10     -31.21549445       -25850.960    -0.998
   2   2p3/2 -1/2  -2   3     -31.21546918        -8618.293    -0.333
   2   2p1/2 -1/2   1   5     -31.63853269       -45074.841     0.332
   2   2p3/2  1/2  -2   3     -31.21544391         8615.705     0.333
   2   2p1/2  1/2   1   3     -31.63855757        45077.356    -0.332
   2   2p3/2  3/2  -2   2     -31.21541865        25851.033     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.33374719       -21142.509    -1.000
   2   3s1/2  1/2  -1   3      -3.33348867        21142.434     1.000
                                                     -0.075     0.000

   2   3p3/2 -3/2  -2  14      -1.60505983        -2948.153    -1.000
   2   3p3/2 -1/2  -2   4      -1.60497388         -987.200    -0.328
   2   3p1/2 -1/2   1   5      -1.65268001        -5151.517     0.328
   2   3p3/2  1/2  -2   3      -1.60488824          978.300     0.338
   2   3p1/2  1/2   1   3      -1.65276575         5160.428    -0.338
   2   3p3/2  3/2  -2   3      -1.60480291         2948.139     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.362
                                      (S)             0.365
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000238

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.00368120     -2023756.926    -0.991
   3   1s1/2  1/2  -1   2    -392.00366394      2023756.981     0.991
                                                      0.055    -0.000

   3   2s1/2 -1/2  -1   7     -42.94054312      -180178.206    -0.998
   3   2s1/2  1/2  -1   3     -42.94028060       180179.565     0.998
                                                      1.359    -0.000

   3   2p3/2 -3/2  -2   9     -35.54653638       -30282.501    -0.998
   3   2p3/2 -1/2  -2   3     -35.54646567       -10097.656    -0.332
   3   2p1/2 -1/2   1   5     -36.06681878       -53021.653     0.331
   3   2p3/2  1/2  -2   3     -35.54639497        10090.759     0.333
   3   2p1/2  1/2   1   3     -36.06688815        53028.318    -0.332
   3   2p3/2  3/2  -2   3     -35.54632429        30282.730     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  11      -3.90024272       -25306.125    -1.000
   3   3s1/2  1/2  -1   3      -3.89954969        25305.779     1.000
                                                     -0.345     0.000

   3   3p3/2 -3/2  -2  14      -1.98569486        -3580.237    -1.000
   3   3p3/2 -1/2  -2   4      -1.98546522        -1204.843    -0.323
   3   3p1/2 -1/2   1   5      -2.04634031        -6278.129     0.323
   3   3p3/2  1/2  -2   3      -1.98523731         1182.324     0.343
   3   3p1/2  1/2   1   3      -2.04656871         6300.720    -0.343
   3   3p3/2  3/2  -2   3      -1.98501108         3580.163     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.062
                                      (S)             1.068
  *********************************************************


          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    -430.24872815     -2312225.787    -0.990
   4   1s1/2  1/2  -1   2    -430.24887663      2312223.260     0.990
                                                     -2.527     0.000

   4   2s1/2 -1/2  -1   7     -48.04140818      -209241.737    -0.998
   4   2s1/2  1/2  -1   3     -48.05486290       209167.687     0.998
                                                    -74.051     0.000

   4   2p3/2 -3/2  -2   9     -40.10290555       -35214.815    -0.998
   4   2p3/2 -1/2  -2   4     -40.10639320       -11576.039    -0.347
   4   2p1/2 -1/2   1   5     -40.74399427       -62075.385     0.346
   4   2p3/2  1/2  -2   3     -40.10991851        11904.384     0.318
   4   2p1/2  1/2   1   3     -40.74054574        61759.742    -0.317
   4   2p3/2  3/2  -2   3     -40.11348276        35202.303     0.998
                                                      0.189     0.000

   4   3s1/2 -1/2  -1  11      -4.44474108       -29903.747    -1.000
   4   3s1/2  1/2  -1   3      -4.47673021        29932.844     1.000
                                                     29.097    -0.000

   4   3p3/2 -3/2  -2  13      -2.34028079        -4273.155    -1.000
   4   3p3/2 -1/2  -2   4      -2.34824964        -1177.851    -0.618
   4   3p1/2 -1/2   1   5      -2.44008749        -7800.447     0.618
   4   3p3/2  1/2  -2   4      -2.35793930         2207.005    -0.079
   4   3p1/2  1/2   1   4      -2.43035520         6764.698     0.079
   4   3p3/2  3/2  -2   3      -2.37146330         4279.786     1.000
                                                      0.037    -0.000

  ---------------------------------------------------------
                                                    -47.255
                                      (S)           -47.481
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003764

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.33865918      -345273.701    -0.997
   5   1s1/2  1/2  -1   2    -109.33862265       345273.750     0.997
                                                      0.049    -0.000

   5   2s1/2 -1/2  -1  12      -6.68421321       -23345.097    -1.000
   5   2s1/2  1/2  -1   3      -6.68416941        23345.092     1.000
                                                     -0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.89693870        -3546.233    -1.000
   5   2p3/2 -1/2  -2   4      -3.89692122        -1183.683    -0.332
   5   2p1/2 -1/2   1   5      -3.92925292        -6007.652     0.332
   5   2p3/2  1/2  -2   3      -3.89690377         1180.482     0.335
   5   2p1/2  1/2   1   3      -3.92927036         6010.846    -0.334
   5   2p3/2  3/2  -2   3      -3.89688634         3546.240     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:  0.00000002

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.62486318     -1761371.925    -0.992
   6   1s1/2  1/2  -1   2    -355.62485146      1761371.949     0.992
                                                      0.023    -0.000

   6   2s1/2 -1/2  -1   8     -38.12113017      -154148.650    -0.999
   6   2s1/2  1/2  -1   3     -38.12096718       154149.480     0.999
                                                      0.830    -0.000

   6   2p3/2 -3/2  -2  10     -31.25553418       -25851.722    -0.998
   6   2p3/2 -1/2  -2   3     -31.25548996        -8619.529    -0.332
   6   2p1/2 -1/2   1   5     -31.67854710       -45075.217     0.332
   6   2p3/2  1/2  -2   3     -31.25544575         8615.002     0.333
   6   2p1/2  1/2   1   3     -31.67859054        45079.602    -0.332
   6   2p3/2  3/2  -2   2     -31.25540154        25851.863     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.35916638       -21203.010    -1.000
   6   3s1/2  1/2  -1   3      -3.35868398        21202.949     1.000
                                                     -0.061     0.000

   6   3p3/2 -3/2  -2  14      -1.62781186        -2961.707    -1.000
   6   3p3/2 -1/2  -2   4      -1.62765059         -995.670    -0.324
   6   3p1/2 -1/2   1   5      -1.67554002        -5170.757     0.324
   6   3p3/2  1/2  -2   3      -1.62749040          979.038     0.342
   6   3p1/2  1/2   1   3      -1.67570034         5187.401    -0.342
   6   3p3/2  3/2  -2   3      -1.62733127         2961.692     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.786
                                      (S)             0.792
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000372

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.04201536     -2023755.546    -0.991
   7   1s1/2  1/2  -1   2    -392.04199948      2023755.613     0.991
                                                      0.067    -0.000

   7   2s1/2 -1/2  -1   7     -42.97909371      -180184.091    -0.998
   7   2s1/2  1/2  -1   3     -42.97874266       180185.945     0.998
                                                      1.854    -0.000

   7   2p3/2 -3/2  -2   9     -35.58517832       -30283.269    -0.998
   7   2p3/2 -1/2  -2   3     -35.58508454       -10099.051    -0.332
   7   2p1/2 -1/2   1   5     -36.10542832       -53021.913     0.331
   7   2p3/2  1/2  -2   3     -35.58499079        10089.907     0.333
   7   2p1/2  1/2   1   3     -36.10552025        53030.741    -0.332
   7   2p3/2  3/2  -2   3     -35.58489708        30283.582     0.998
                                                     -0.004    -0.000

   7   3s1/2 -1/2  -1  10      -3.92579475       -25364.382    -1.000
   7   3s1/2  1/2  -1   3      -3.92486689        25363.915     1.000
                                                     -0.467     0.000

   7   3p3/2 -3/2  -2  14      -2.00904291        -3593.565    -1.000
   7   3p3/2 -1/2  -2   4      -2.00873513        -1213.212    -0.320
   7   3p1/2 -1/2   1   5      -2.06978761        -6296.973     0.320
   7   3p3/2  1/2  -2   3      -2.00843043         1183.117     0.346
   7   3p1/2  1/2   1   3      -2.07009300         6327.170    -0.346
   7   3p3/2  3/2  -2   3      -2.00812872         3593.459     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.446
                                      (S)             1.454
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000273

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.27579176     -2312225.788    -0.990
   8   1s1/2  1/2  -1   2    -430.27594945      2312223.131     0.990
                                                     -2.657     0.000

   8   2s1/2 -1/2  -1   7     -48.06772896      -209248.787    -0.998
   8   2s1/2  1/2  -1   3     -48.08186146       209171.024     0.998
                                                    -77.764     0.000

   8   2p3/2 -3/2  -2   9     -40.12942473       -35215.905    -0.998
   8   2p3/2 -1/2  -2   4     -40.13308621       -11568.435    -0.348
   8   2p1/2 -1/2   1   5     -40.77088511       -62084.238     0.347
   8   2p3/2  1/2  -2   3     -40.13678920        11913.338     0.317
   8   2p1/2  1/2   1   3     -40.76726275        61752.673    -0.316
   8   2p3/2  3/2  -2   3     -40.14053519        35202.766     0.998
                                                      0.199     0.000

   8   3s1/2 -1/2  -1  11      -4.46150564       -29946.776    -1.000
   8   3s1/2  1/2  -1   3      -4.49510239        29977.212     1.000
                                                     30.436    -0.000

   8   3p3/2 -3/2  -2  13      -2.35556318        -4283.197    -1.000
   8   3p3/2 -1/2  -2   4      -2.36383494        -1178.002    -0.628
   8   3p1/2 -1/2   1   5      -2.45684593        -7821.273     0.628
   8   3p3/2  1/2  -2   4      -2.37394977         2262.272    -0.099
   8   3p1/2  1/2   1   4      -2.44668672         6730.114     0.100
   8   3p3/2  3/2  -2   3      -2.38832575         4290.114     1.000
                                                      0.028    -0.000

  ---------------------------------------------------------
                                                    -49.759
                                      (S)           -49.985
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003255


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0350044425
                  INT       -0.0350044425     RAT   1.0000000000
 IT   1  spin     DNS       -0.0010392514
                  INT       -0.0010392514     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000119489
                  INT        0.0000119489     RAT   1.0000000000
 IT   2  charge   DNS       -0.0192199005
                  INT       -0.0192199005     RAT   1.0000000000
 IT   2  spin     DNS       -0.0017679752
                  INT       -0.0017679752     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002988229
                  INT       -0.0002988229     RAT   1.0000000000
 IT   3  charge   DNS       -0.0012338208
                  INT       -0.0012338208     RAT   1.0000000000
 IT   3  spin     DNS       -0.0048774605
                  INT       -0.0048774605     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000264326
                  INT       -0.0000264326     RAT   1.0000000000
 IT   4  charge   DNS        0.0059789958
                  INT        0.0059789958     RAT   1.0000000000
 IT   4  spin     DNS       -0.0061241485
                  INT       -0.0061241485     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002201763
                  INT        0.0002201763     RAT   1.0000000000
 IT   5  charge   DNS       -0.0345242955
                  INT       -0.0345242955     RAT   1.0000000000
 IT   5  spin     DNS       -0.0008530642
                  INT       -0.0008530642     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000299499
                  INT       -0.0000299499     RAT   1.0000000000
 IT   6  charge   DNS       -0.0533897934
                  INT       -0.0533897934     RAT   1.0000000000
 IT   6  spin     DNS       -0.0043502739
                  INT       -0.0043502739     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001162703
                  INT       -0.0001162703     RAT   1.0000000000
 IT   7  charge   DNS       -0.0494283359
                  INT       -0.0494283359     RAT   1.0000000000
 IT   7  spin     DNS       -0.0066298838
                  INT       -0.0066298838     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001211627
                  INT       -0.0001211627     RAT   1.0000000000
 IT   8  charge   DNS       -0.0339924731
                  INT       -0.0339924731     RAT   1.0000000000
 IT   8  spin     DNS        0.0023288507
                  INT        0.0023288507     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007320730
                  INT       -0.0007320730     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1851335943
 <SCF>:     TOTDOSEF    26.9529999135  TOTDOSEFX   26.9529999135

 <CHRDNS>:  TOTNOS       9.1851335943  DQ           0.1851335943
 <CHRDNS>:  TOTDOS      26.9529999135  TOTDOSX     26.9529999135


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.18513359 els.
 E_F CORRECTION     -0.00686876
 NEW FERMI ENERGY    0.71551773


  33 E= 0.7155 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1126   1.0334    0.0032  -0.0021  -0.00000  0.00000    -5.56 s      0.06
  p    1.2295   1.5145   -0.0217  -0.0083   0.00124 -0.00000     0.04 ns     0.00
  d    1.4863   0.3253    0.0350   0.0017  -0.00494 -0.00006    -0.02 cor    0.06
  f    0.3577   0.0607    0.0007   0.0006  -0.00127  0.00003   -0.01
 sum   3.1861   2.9339    0.0171  -0.0080  -0.00497 -0.00003    -5.55 v+c   -5.49
 E_band         1.32111148 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7155 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1301   0.5711   -0.0008  -0.0021   0.00000  0.00000   -10.63 s      0.36
  p    1.9427   0.6933   -0.1874  -0.0012   0.00204 -0.00007    -0.08 ns    -0.00
  d   15.1417   2.5615   -0.9150  -0.0139   0.06799 -0.00162    -0.28 cor    0.36
  f    0.3663   0.0689    0.0006   0.0006  -0.00110  0.00003   -0.01
 sum  17.5808   3.8948   -1.1027  -0.0167   0.06893 -0.00166   -11.00 v+c  -10.64
 E_band         2.26603502 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7155 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1262   0.6184   -0.0002  -0.0023   0.00000  0.00000   -11.30 s      1.07
  p    1.7669   0.7685   -0.1495  -0.0027   0.00193 -0.00006    -0.04 ns    -0.01
  d   14.8795   3.5486   -0.6354  -0.0375   0.07014 -0.00047    -0.01 cor    1.06
  f    0.3567   0.0658    0.0005   0.0006  -0.00112  0.00003   -0.01
 sum  17.1293   5.0013   -0.7846  -0.0419   0.07096 -0.00050   -11.35 v+c  -10.29
 E_band         2.93352876 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7155 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1258   0.6556   -0.0007   0.0028  -0.00000 -0.00000    19.18 s    -47.48
  p    1.6989   0.8191   -0.1459   0.0051   0.00209 -0.00011    -0.19 ns     0.23
  d   13.9804   4.5523   -1.3874   0.2825   0.13161 -0.00298    -2.25 cor  -47.25
  f    0.3458   0.0630    0.0019   0.0008  -0.00106  0.00004   -0.01
 sum  16.1509   6.0900   -1.5320   0.2912   0.13264 -0.00306    16.74 v+c  -30.52
 E_band         3.57986485 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7155 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2364   1.0107    0.0133  -0.0024  -0.00000  0.00000    -6.35 s      0.04
  p    1.2203   1.4936   -0.0161  -0.0077   0.00067 -0.00001     0.03 ns     0.00
  d    1.7714   0.3666   -0.0967   0.0030  -0.00681 -0.00019    -0.03 cor    0.05
  f    0.2987   0.0632   -0.0152   0.0008  -0.00166  0.00001   -0.01
 sum   3.5268   2.9341   -0.1146  -0.0062  -0.00780 -0.00019    -6.36 v+c   -6.32
 E_band         1.29173831 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7155 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1954   0.5586    0.0041  -0.0018  -0.00000  0.00000    -8.99 s      0.79
  p    1.5615   0.7494   -0.1182  -0.0017   0.00070 -0.00003    -0.02 ns    -0.01
  d   10.9815   2.5488   -0.2730  -0.0278   0.01420 -0.00085    -0.10 cor    0.79
  f    0.3320   0.0707   -0.0162   0.0009  -0.00177  0.00000   -0.01
 sum  13.0703   3.9275   -0.4034  -0.0305   0.01313 -0.00088    -9.12 v+c   -8.34
 E_band         2.20826038 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7155 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1983   0.6029    0.0050  -0.0020  -0.00000  0.00000   -10.01 s      1.45
  p    1.4754   0.8153   -0.0983  -0.0027   0.00067 -0.00002     0.00 ns    -0.01
  d   15.8641   3.5529    0.0839  -0.0509   0.00961 -0.00041     0.04 cor    1.45
  f    0.3194   0.0678   -0.0158   0.0009  -0.00172  0.00000   -0.01
 sum  17.8572   5.0390   -0.0252  -0.0548   0.00856 -0.00043    -9.98 v+c   -8.54
 E_band         2.87350801 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7155 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2038   0.6356    0.0052   0.0034  -0.00000 -0.00000    20.86 s    -49.99
  p    1.4549   0.8560   -0.0989   0.0055   0.00082 -0.00008    -0.15 ns     0.23
  d   20.7833   4.6019    1.1531   0.3778   0.16237 -0.00607    -3.90 cor  -49.76
  f    0.3074   0.0650   -0.0144   0.0011  -0.00166  0.00001   -0.01
 sum  22.7494   6.1585    1.0450   0.3878   0.16153 -0.00615    16.79 v+c  -32.97
 E_band         3.55488045 [Ry]
 -------------------------------------------------------------------------------
 TOT  26.9530   9.0000             0.1255           -0.00302
 E_band         5.00157220 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.933910917140750     
 <SCF>:   QEL    21.894791840902023     
 <SCF>:   QEL    23.001291634647281     
 <SCF>:   QEL    24.089995434436439     
 <SCF>:   QEL    12.934087534848219     
 <SCF>:   QEL    21.927530296942066     
 <SCF>:   QEL    23.038984090644099     
 <SCF>:   QEL    24.158524864319205     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.93391  -0.06609   0.00000    1  -0.01350   0.00946
       2   721  22  21.89479  -0.10521  -0.00000    1  -0.01350   0.00946
       3   721  23  23.00129   0.00129   0.00000    1  -0.01350   0.00946
       4   721  24  24.09000   0.09000   0.00000    1  -0.01350   0.00946
       5   721  13  12.93409  -0.06591  -0.00000    2   0.01350  -0.00946
       6   721  22  21.92753  -0.07247   0.00000    2   0.01350  -0.00946
       7   721  23  23.03898   0.03898  -0.00000    2   0.01350  -0.00946
       8   721  24  24.15852   0.15852   0.00000    2   0.01350  -0.00946

     total energy       -3090.29713134

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.756131
 *******************************************************************************

     rms-error for type  1:  V =  5.7154D-01     B =  2.9989D-03
     rms-error for type  2:  V =  1.2917D-01     B =  3.3693D-03
     rms-error for type  3:  V =  2.9037D-01     B =  6.8662D-03
     rms-error for type  4:  V =  4.6341D-01     B =  3.7994D-02
     rms-error for type  5:  V =  1.3833D+00     B =  2.3676D-03
     rms-error for type  6:  V =  2.5889D-01     B =  6.0307D-03
     rms-error for type  7:  V =  1.2053D-01     B =  8.4944D-03
     rms-error for type  8:  V =  6.2856D-01     B =  2.8357D-02
     iter.   8     average:  V =  1.3833D+00     B =  3.7994D-02

     execution time for last iteration        12.879 sec


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


 *******************************************************************************
   8 ERR 0.138E+01 0.380E-01 EF  0.71552 -0.00687 D  26.953 M   0.1255  -0.0030
     ETOT      -3090.29713134    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.633

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.360828     2     2    core     -
          Al     1  13   2  s  1/2      -6.713059     2     4    core     -
          Al     1  13   2  p  1/2      -3.957552
          Al     1  13   2  p  3/2      -3.925219     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634604     2     2    core     -
          Ti     2  22   2  s  1/2     -38.131237     2     4    core     -
          Ti     2  22   2  p  1/2     -31.688803
          Ti     2  22   2  p  3/2     -31.265694     6    10    core     -
          Ti     2  22   3  s  1/2      -3.363832     2    12    core     -
          Ti     2  22   3  p  1/2      -1.680645
          Ti     2  22   3  p  3/2      -1.632593     6    18    core     -

          V      3  23   1  s  1/2    -392.054851     2     2    core     -
          V      3  23   2  s  1/2     -42.993398     2     4    core     -
          V      3  23   2  p  1/2     -36.119934
          V      3  23   2  p  3/2     -35.599492     6    10    core     -
          V      3  23   3  s  1/2      -3.929833     2    12    core     -
          V      3  23   3  p  1/2      -2.074068
          V      3  23   3  p  3/2      -2.012641     6    18    core     -

          Cr     4  24   1  s  1/2    -430.268795     2     2    core     -
          Cr     4  24   2  s  1/2     -48.082651     2     4    core     -
          Cr     4  24   2  p  1/2     -40.775160
          Cr     4  24   2  p  3/2     -40.141236     6    10    core     -
          Cr     4  24   3  s  1/2      -4.486986     2    12    core     -
          Cr     4  24   3  p  1/2      -2.456742
          Cr     4  24   3  p  3/2      -2.379888     6    18    core     -

          Al     5  13   1  s  1/2    -109.393633     2     2    core     -
          Al     5  13   2  s  1/2      -6.737388     2     4    core     -
          Al     5  13   2  p  1/2      -3.982236
          Al     5  13   2  p  3/2      -3.949864     6    10    core     -

          Ti     6  22   1  s  1/2    -355.668203     2     2    core     -
          Ti     6  22   2  s  1/2     -38.166927     2     4    core     -
          Ti     6  22   2  p  1/2     -31.724327
          Ti     6  22   2  p  3/2     -31.301224     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389434     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704171
          Ti     6  22   3  p  3/2      -1.655905     6    18    core     -

          V      7  23   1  s  1/2    -392.079932     2     2    core     -
          V      7  23   2  s  1/2     -43.020304     2     4    core     -
          V      7  23   2  p  1/2     -36.146659
          V      7  23   2  p  3/2     -35.626227     6    10    core     -
          V      7  23   3  s  1/2      -3.950526     2    12    core     -
          V      7  23   3  p  1/2      -2.093336
          V      7  23   3  p  3/2      -2.031737     6    18    core     -

          Cr     8  24   1  s  1/2    -430.282681     2     2    core     -
          Cr     8  24   2  s  1/2     -48.097304     2     4    core     -
          Cr     8  24   2  p  1/2     -40.789704
          Cr     8  24   2  p  3/2     -40.155787     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499296     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468232
          Cr     8  24   3  p  3/2      -2.391268     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.36085830      -345272.216    -0.997
   1   1s1/2  1/2  -1   2    -109.36079801       345272.320     0.997
                                                      0.104    -0.000

   1   2s1/2 -1/2  -1  12      -6.71309550       -23339.186    -1.000
   1   2s1/2  1/2  -1   3      -6.71302219        23339.179     1.000
                                                     -0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.92526322        -3544.657    -1.000
   1   2p3/2 -1/2  -2   4      -3.92523368        -1184.269    -0.331
   1   2p1/2 -1/2   1   5      -3.95753686        -6003.877     0.331
   1   2p3/2  1/2  -2   3      -3.92520420         1178.861     0.336
   1   2p1/2  1/2   1   3      -3.95756633         6009.274    -0.335
   1   2p3/2  3/2  -2   3      -3.92517477         3544.668     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:  0.00000004

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63461343     -1761370.640    -0.992
   2   1s1/2  1/2  -1   2    -355.63459478      1761370.651     0.992
                                                      0.011    -0.000

   2   2s1/2 -1/2  -1   8     -38.13131091      -154153.035    -0.999
   2   2s1/2  1/2  -1   3     -38.13116230       154153.750     0.999
                                                      0.715    -0.000

   2   2p3/2 -3/2  -2  10     -31.26575560       -25852.234    -0.998
   2   2p3/2 -1/2  -2   3     -31.26571458        -8619.533    -0.333
   2   2p1/2 -1/2   1   5     -31.68878247       -45076.195     0.332
   2   2p3/2  1/2  -2   3     -31.26567356         8615.332     0.333
   2   2p1/2  1/2   1   3     -31.68882282        45080.273    -0.332
   2   2p3/2  3/2  -2   2     -31.26563255        25852.356     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36404456       -21211.838    -1.000
   2   3s1/2  1/2  -1   3      -3.36361878        21211.731     1.000
                                                     -0.107     0.000

   2   3p3/2 -3/2  -2  14      -1.63280443        -2963.627    -1.000
   2   3p3/2 -1/2  -2   4      -1.63266242         -995.300    -0.325
   2   3p1/2 -1/2   1   5      -1.68057480        -5175.094     0.325
   2   3p3/2  1/2  -2   3      -1.63252124          980.633     0.341
   2   3p1/2  1/2   1   3      -1.68071613         5189.777    -0.341
   2   3p3/2  3/2  -2   3      -1.63238089         2963.607     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.614
                                      (S)             0.619
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000377

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05486376     -2023751.899    -0.991
   3   1s1/2  1/2  -1   2    -392.05483776      2023751.986     0.991
                                                      0.087    -0.000

   3   2s1/2 -1/2  -1   7     -42.99361941      -180189.519    -0.998
   3   2s1/2  1/2  -1   3     -42.99317752       180191.821     0.998
                                                      2.302    -0.000

   3   2p3/2 -3/2  -2   9     -35.59966994       -30283.673    -0.998
   3   2p3/2 -1/2  -2   3     -35.59955125       -10100.415    -0.332
   3   2p1/2 -1/2   1   5     -36.11987595       -53021.414     0.331
   3   2p3/2  1/2  -2   3     -35.59943262        10088.842     0.333
   3   2p1/2  1/2   1   3     -36.11999233        53032.594    -0.332
   3   2p3/2  3/2  -2   3     -35.59931403        30284.061     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93041528       -25391.176    -1.000
   3   3s1/2  1/2  -1   3      -3.92925088        25390.586     1.000
                                                     -0.589     0.000

   3   3p3/2 -3/2  -2  14      -2.01321566        -3599.020    -1.000
   3   3p3/2 -1/2  -2   4      -2.01282802        -1219.078    -0.316
   3   3p1/2 -1/2   1   5      -2.07388124        -6302.366     0.316
   3   3p3/2  1/2  -2   3      -2.01244525         1181.257     0.350
   3   3p1/2  1/2   1   3      -2.07426485         6340.310    -0.350
   3   3p3/2  3/2  -2   3      -2.01206717         3598.892     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      1.790
                                      (S)             1.800
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000411

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.26874732     -2312201.832    -0.990
   4   1s1/2  1/2  -1   2    -430.26884237      2312199.678     0.990
                                                     -2.154     0.000

   4   2s1/2 -1/2  -1   7     -48.07662277      -209218.822    -0.998
   4   2s1/2  1/2  -1   3     -48.08868084       209152.086     0.998
                                                    -66.737     0.000

   4   2p3/2 -3/2  -2   9     -40.13650489       -35208.745    -0.998
   4   2p3/2 -1/2  -2   4     -40.13962883       -11590.712    -0.346
   4   2p1/2 -1/2   1   5     -40.77673327       -62049.879     0.345
   4   2p3/2  1/2  -2   3     -40.14278297        11884.472     0.319
   4   2p1/2  1/2   1   3     -40.77364836        61767.563    -0.318
   4   2p3/2  3/2  -2   3     -40.14596823        35197.471     0.998
                                                      0.170     0.000

   4   3s1/2 -1/2  -1  11      -4.47266495       -29972.865    -1.000
   4   3s1/2  1/2  -1   3      -4.50130667        29999.661     1.000
                                                     26.796    -0.000

   4   3p3/2 -3/2  -2  13      -2.36593548        -4289.134    -1.000
   4   3p3/2 -1/2  -2   4      -2.37326692        -1190.458    -0.594
   4   3p1/2 -1/2   1   5      -2.46338354        -7819.651     0.594
   4   3p3/2  1/2  -2   4      -2.38205850         2104.840    -0.032
   4   3p1/2  1/2   1   4      -2.45455293         6899.214     0.032
   4   3p3/2  3/2  -2   3      -2.39384119         4295.216     1.000
                                                      0.026    -0.000

  ---------------------------------------------------------
                                                    -41.898
                                      (S)           -42.095
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003235

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39366198      -345276.890    -0.997
   5   1s1/2  1/2  -1   2    -109.39360438       345276.971     0.997
                                                      0.082    -0.000

   5   2s1/2 -1/2  -1  12      -6.73742228       -23356.128    -1.000
   5   2s1/2  1/2  -1   3      -6.73735331        23356.120     1.000
                                                     -0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.94990535        -3548.679    -1.000
   5   2p3/2 -1/2  -2   4      -3.94987776        -1185.430    -0.331
   5   2p1/2 -1/2   1   5      -3.98222234        -6010.806     0.331
   5   2p3/2  1/2  -2   3      -3.94985021         1180.378     0.335
   5   2p1/2  1/2   1   3      -3.98224987         6015.848    -0.335
   5   2p3/2  3/2  -2   3      -3.94982272         3548.690     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.074
                                      (S)             0.074
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.66821233     -1761367.635    -0.992
   6   1s1/2  1/2  -1   2    -355.66819412      1761367.674     0.992
                                                      0.039    -0.000

   6   2s1/2 -1/2  -1   8     -38.16706468      -154153.630    -0.999
   6   2s1/2  1/2  -1   3     -38.16678947       154155.038     0.999
                                                      1.408    -0.000

   6   2p3/2 -3/2  -2  10     -31.30133617       -25851.933    -0.998
   6   2p3/2 -1/2  -2   3     -31.30126166        -8621.167    -0.332
   6   2p1/2 -1/2   1   5     -31.72429044       -45074.072     0.331
   6   2p3/2  1/2  -2   3     -31.30118717         8613.541     0.333
   6   2p1/2  1/2   1   3     -31.72436361        45081.457    -0.332
   6   2p3/2  3/2  -2   3     -31.30111271        25852.172     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38983940       -21260.493    -1.000
   6   3s1/2  1/2  -1   3      -3.38902800        21260.377     1.000
                                                     -0.116     0.000

   6   3p3/2 -3/2  -2  14      -1.65630892        -2974.727    -1.000
   6   3p3/2 -1/2  -2   4      -1.65603660        -1005.889    -0.318
   6   3p1/2 -1/2   1   5      -1.70403966        -5187.148     0.318
   6   3p3/2  1/2  -2   3      -1.65576735          977.934     0.348
   6   3p1/2  1/2   1   3      -1.70430915         5215.125    -0.348
   6   3p3/2  3/2  -2   3      -1.65550105         2974.698     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.321
                                      (S)             1.330
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000599

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.07994446     -2023749.516    -0.991
   7   1s1/2  1/2  -1   2    -392.07991952      2023749.629     0.991
                                                      0.113    -0.000

   7   2s1/2 -1/2  -1   7     -43.02060571      -180188.314    -0.998
   7   2s1/2  1/2  -1   3     -43.02000302       180191.505     0.998
                                                      3.190    -0.000

   7   2p3/2 -3/2  -2   9     -35.62646795       -30283.141    -0.998
   7   2p3/2 -1/2  -2   3     -35.62630716       -10102.318    -0.332
   7   2p1/2 -1/2   1   5     -36.14658057       -53018.609     0.331
   7   2p3/2  1/2  -2   3     -35.62614647        10086.644     0.334
   7   2p1/2  1/2   1   3     -36.14673813        53033.738    -0.333
   7   2p3/2  3/2  -2   3     -35.62598587        30283.680     0.998
                                                     -0.007    -0.000

   7   3s1/2 -1/2  -1  10      -3.95131778       -25428.447    -1.000
   7   3s1/2  1/2  -1   3      -3.94973384        25427.610     1.000
                                                     -0.837     0.000

   7   3p3/2 -3/2  -2  14      -2.03251695        -3607.850    -1.000
   7   3p3/2 -1/2  -2   4      -2.03198828        -1229.203    -0.310
   7   3p1/2 -1/2   1   5      -2.09308470        -6310.145     0.310
   7   3p3/2  1/2  -2   4      -2.03146862         1177.862     0.355
   7   3p1/2  1/2   1   4      -2.09360559         6361.669    -0.355
   7   3p3/2  3/2  -2   3      -2.03095752         3607.660     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.454
                                      (S)             2.466
  *********************************************************


          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    -430.28262546     -2312201.539    -0.990
   8   1s1/2  1/2  -1   2    -430.28273673      2312199.147     0.990
                                                     -2.392     0.000

   8   2s1/2 -1/2  -1   7     -48.09064865      -209221.017    -0.998
   8   2s1/2  1/2  -1   3     -48.10395995       209147.416     0.998
                                                    -73.602     0.000

   8   2p3/2 -3/2  -2   9     -40.15056280       -35208.990    -0.998
   8   2p3/2 -1/2  -2   4     -40.15400874       -11575.999    -0.347
   8   2p1/2 -1/2   1   5     -40.79144474       -62063.300     0.346
   8   2p3/2  1/2  -2   3     -40.15749144        11900.374     0.318
   8   2p1/2  1/2   1   3     -40.78803838        61751.546    -0.317
   8   2p3/2  3/2  -2   3     -40.16101214        35196.556     0.998
                                                      0.188     0.000

   8   3s1/2 -1/2  -1  11      -4.48350373       -29992.637    -1.000
   8   3s1/2  1/2  -1   3      -4.51508899        30022.103     1.000
                                                     29.466    -0.000

   8   3p3/2 -3/2  -2  13      -2.37587714        -4294.171    -1.000
   8   3p3/2 -1/2  -2   4      -2.38377959        -1184.781    -0.614
   8   3p1/2 -1/2   1   5      -2.47574334        -7836.451     0.614
   8   3p3/2  1/2  -2   4      -2.39336771         2199.300    -0.071
   8   3p1/2  1/2   1   4      -2.46611248         6815.278     0.071
   8   3p3/2  3/2  -2   3      -2.40666063         4300.845     1.000
                                                      0.020    -0.000

  ---------------------------------------------------------
                                                    -46.319
                                      (S)           -46.527
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002940


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0362738686
                  INT       -0.0362738686     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007766997
                  INT       -0.0007766997     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000122113
                  INT        0.0000122113     RAT   1.0000000000
 IT   2  charge   DNS       -0.0145126309
                  INT       -0.0145126309     RAT   1.0000000000
 IT   2  spin     DNS       -0.0039883695
                  INT       -0.0039883695     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000668628
                  INT       -0.0000668628     RAT   1.0000000000
 IT   3  charge   DNS       -0.0032868987
                  INT       -0.0032868987     RAT   1.0000000000
 IT   3  spin     DNS       -0.0060728426
                  INT       -0.0060728426     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001463460
                  INT        0.0001463460     RAT   1.0000000000
 IT   4  charge   DNS       -0.0006083643
                  INT       -0.0006083643     RAT   1.0000000000
 IT   4  spin     DNS       -0.0075947024
                  INT       -0.0075947024     RAT   1.0000000000
 IT   4  orbital  DNS        0.0003379100
                  INT        0.0003379100     RAT   1.0000000000
 IT   5  charge   DNS       -0.0353483887
                  INT       -0.0353483887     RAT   1.0000000000
 IT   5  spin     DNS       -0.0008884810
                  INT       -0.0008884810     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000466540
                  INT       -0.0000466540     RAT   1.0000000000
 IT   6  charge   DNS       -0.0580853147
                  INT       -0.0580853147     RAT   1.0000000000
 IT   6  spin     DNS       -0.0043321217
                  INT       -0.0043321217     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001519782
                  INT       -0.0001519782     RAT   1.0000000000
 IT   7  charge   DNS       -0.0564382211
                  INT       -0.0564382211     RAT   1.0000000000
 IT   7  spin     DNS       -0.0057023210
                  INT       -0.0057023210     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002046539
                  INT       -0.0002046539     RAT   1.0000000000
 IT   8  charge   DNS       -0.0404560527
                  INT       -0.0404560527     RAT   1.0000000000
 IT   8  spin     DNS        0.0057172435
                  INT        0.0057172435     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0009017698
                  INT       -0.0009017698     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.3902026725
 <SCF>:     TOTDOSEF    26.5137372371  TOTDOSEFX   26.5137372371

 <CHRDNS>:  TOTNOS       9.3902026725  DQ           0.3902026725
 <CHRDNS>:  TOTDOS      26.5137372371  TOTDOSX     26.5137372371


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.39020267 els.
 E_F CORRECTION     -0.01471700
 NEW FERMI ENERGY    0.70080073


  33 E= 0.7008 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1110   1.0388    0.0057  -0.0019  -0.00000  0.00000    -5.16 s      0.10
  p    1.1908   1.5097    0.0124  -0.0080   0.00151 -0.00001     0.04 ns     0.00
  d    1.5598   0.3162    0.0682   0.0011  -0.00679 -0.00003    -0.01 cor    0.10
  f    0.3662   0.0592    0.0088   0.0005  -0.00206  0.00004   -0.01
 sum   3.2278   2.9238    0.0951  -0.0084  -0.00734  0.00000    -5.14 v+c   -5.04
 E_band         1.28098430 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1244   0.5666    0.0020  -0.0020  -0.00000  0.00000    -9.92 s      0.62
  p    1.7373   0.6747   -0.1115  -0.0015   0.00228 -0.00008    -0.09 ns    -0.01
  d   13.5756   2.6215   -0.8776  -0.0157   0.09728 -0.00177    -0.32 cor    0.61
  f    0.3708   0.0667    0.0087   0.0004  -0.00186  0.00004   -0.01
 sum  15.8081   3.9294   -0.9783  -0.0188   0.09770 -0.00181   -10.34 v+c   -9.73
 E_band         2.24545665 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1222   0.6103    0.0025  -0.0022  -0.00000  0.00000   -10.88 s      1.80
  p    1.6140   0.7420   -0.0860  -0.0029   0.00214 -0.00006    -0.04 ns    -0.01
  d   13.0615   3.6282   -0.3687  -0.0436   0.06776 -0.00028     0.06 cor    1.79
  f    0.3595   0.0634    0.0084   0.0004  -0.00183  0.00004   -0.01
 sum  15.1571   5.0440   -0.4438  -0.0482   0.06807 -0.00031   -10.86 v+c   -9.07
 E_band         2.90825293 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1228   0.6440    0.0022   0.0023  -0.00000 -0.00000    16.23 s    -42.09
  p    1.5736   0.7848   -0.0846   0.0040   0.00228 -0.00012    -0.18 ns     0.20
  d   12.7327   4.6114   -0.7138   0.2544   0.10855 -0.00238    -1.93 cor  -41.90
  f    0.3472   0.0606    0.0094   0.0006  -0.00174  0.00004   -0.01
 sum  14.7763   6.1007   -0.7869   0.2614   0.10909 -0.00245    14.12 v+c  -27.78
 E_band         3.52656099 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2533   1.0298    0.0194  -0.0022  -0.00000  0.00000    -5.96 s      0.07
  p    1.1736   1.5218    0.0157  -0.0074   0.00083 -0.00000     0.03 ns     0.00
  d    1.6709   0.3664   -0.0835   0.0024  -0.00497 -0.00021    -0.03 cor    0.07
  f    0.2796   0.0626   -0.0084   0.0007  -0.00161  0.00000   -0.01
 sum   3.3774   2.9806   -0.0568  -0.0065  -0.00574 -0.00021    -5.96 v+c   -5.89
 E_band         1.26546002 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1989   0.5547    0.0094  -0.0018  -0.00000  0.00000    -8.74 s      1.33
  p    1.4155   0.7335   -0.0637  -0.0020   0.00071 -0.00003    -0.02 ns    -0.01
  d   11.1241   2.6116    0.0359  -0.0330   0.01965 -0.00082    -0.09 cor    1.32
  f    0.3083   0.0691   -0.0085   0.0007  -0.00170  0.00000   -0.01
 sum  13.0467   3.9689   -0.0268  -0.0361   0.01866 -0.00085    -8.85 v+c   -7.53
 E_band         2.18755604 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2037   0.5943    0.0103  -0.0020  -0.00000  0.00000    -9.92 s      2.47
  p    1.3626   0.7900   -0.0511  -0.0029   0.00070 -0.00002     0.00 ns    -0.01
  d   16.5741   3.5606    0.4910  -0.0597   0.02507 -0.00048     0.04 cor    2.45
  f    0.2951   0.0659   -0.0084   0.0007  -0.00164  0.00000   -0.01
 sum  18.4354   5.0107    0.4418  -0.0639   0.02413 -0.00050    -9.89 v+c   -7.43
 E_band         2.80238631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.6234    0.0107   0.0031  -0.00000 -0.00000    18.95 s    -46.53
  p    1.3575   0.8231   -0.0523   0.0047   0.00085 -0.00008    -0.14 ns     0.21
  d   22.4218   4.5492    1.8769   0.3614   0.25582 -0.00748    -4.48 cor  -46.32
  f    0.2831   0.0630   -0.0074   0.0008  -0.00158  0.00000   -0.01
 sum  24.2730   6.0586    1.8279   0.3700   0.25508 -0.00756    14.32 v+c  -32.00
 E_band         3.43200516 [Ry]
 -------------------------------------------------------------------------------
 TOT  26.5137   9.0000             0.1068           -0.00315
 E_band         4.90364615 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.923843670540901     
 <SCF>:   QEL    21.929443414301581     
 <SCF>:   QEL    23.044008198593531     
 <SCF>:   QEL    24.100699201571874     
 <SCF>:   QEL    12.980598404564088     
 <SCF>:   QEL    21.968911765947691     
 <SCF>:   QEL    23.010732516958981     
 <SCF>:   QEL    24.058640779926439     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.92384  -0.07616   0.00000    1  -0.00257   0.00180
       2   721  22  21.92944  -0.07056   0.00000    1  -0.00257   0.00180
       3   721  23  23.04401   0.04401  -0.00000    1  -0.00257   0.00180
       4   721  24  24.10070   0.10070  -0.00000    1  -0.00257   0.00180
       5   721  13  12.98060  -0.01940   0.00000    2   0.00257  -0.00180
       6   721  22  21.96891  -0.03109   0.00000    2   0.00257  -0.00180
       7   721  23  23.01073   0.01073   0.00000    2   0.00257  -0.00180
       8   721  24  24.05864   0.05864  -0.00000    2   0.00257  -0.00180

     total energy       -3090.30302109

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751773
 *******************************************************************************

     rms-error for type  1:  V =  6.5816D-01     B =  2.5091D-03
     rms-error for type  2:  V =  3.5109D-01     B =  3.2203D-03
     rms-error for type  3:  V =  6.1612D-01     B =  6.1286D-03
     rms-error for type  4:  V =  3.7849D-01     B =  3.2335D-02
     rms-error for type  5:  V =  4.0878D-01     B =  1.8388D-03
     rms-error for type  6:  V =  4.5784D-01     B =  5.9265D-03
     rms-error for type  7:  V =  1.6177D-01     B =  7.8619D-03
     rms-error for type  8:  V =  5.4362D-01     B =  2.2622D-02
     iter.   9     average:  V =  6.5816D-01     B =  3.2335D-02

     execution time for last iteration        13.715 sec


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


 *******************************************************************************
   9 ERR 0.658E+00 0.323E-01 EF  0.70080 -0.01472 D  26.514 M   0.1068  -0.0031
     ETOT      -3090.30302109    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.361924     2     2    core     -
          Al     1  13   2  s  1/2      -6.714485     2     4    core     -
          Al     1  13   2  p  1/2      -3.958950
          Al     1  13   2  p  3/2      -3.926618     6    10    core     -

          Ti     2  22   1  s  1/2    -355.626246     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123760     2     4    core     -
          Ti     2  22   2  p  1/2     -31.681193
          Ti     2  22   2  p  3/2     -31.258094     6    10    core     -
          Ti     2  22   3  s  1/2      -3.358971     2    12    core     -
          Ti     2  22   3  p  1/2      -1.676017
          Ti     2  22   3  p  3/2      -1.627993     6    18    core     -

          V      3  23   1  s  1/2    -392.044622     2     2    core     -
          V      3  23   2  s  1/2     -42.984248     2     4    core     -
          V      3  23   2  p  1/2     -36.110607
          V      3  23   2  p  3/2     -35.590179     6    10    core     -
          V      3  23   3  s  1/2      -3.924282     2    12    core     -
          V      3  23   3  p  1/2      -2.068786
          V      3  23   3  p  3/2      -2.007401     6    18    core     -

          Cr     4  24   1  s  1/2    -430.259944     2     2    core     -
          Cr     4  24   2  s  1/2     -48.074739     2     4    core     -
          Cr     4  24   2  p  1/2     -40.767078
          Cr     4  24   2  p  3/2     -40.133168     6    10    core     -
          Cr     4  24   3  s  1/2      -4.482810     2    12    core     -
          Cr     4  24   3  p  1/2      -2.452803
          Cr     4  24   3  p  3/2      -2.375995     6    18    core     -

          Al     5  13   1  s  1/2    -109.391693     2     2    core     -
          Al     5  13   2  s  1/2      -6.736269     2     4    core     -
          Al     5  13   2  p  1/2      -3.981062
          Al     5  13   2  p  3/2      -3.948692     6    10    core     -

          Ti     6  22   1  s  1/2    -355.659138     2     2    core     -
          Ti     6  22   2  s  1/2     -38.158709     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715976
          Ti     6  22   2  p  3/2     -31.292883     6    10    core     -
          Ti     6  22   3  s  1/2      -3.384092     2    12    core     -
          Ti     6  22   3  p  1/2      -1.699099
          Ti     6  22   3  p  3/2      -1.650865     6    18    core     -

          V      7  23   1  s  1/2    -392.073820     2     2    core     -
          V      7  23   2  s  1/2     -43.015059     2     4    core     -
          V      7  23   2  p  1/2     -36.141272
          V      7  23   2  p  3/2     -35.620851     6    10    core     -
          V      7  23   3  s  1/2      -3.948138     2    12    core     -
          V      7  23   3  p  1/2      -2.091151
          V      7  23   3  p  3/2      -2.029584     6    18    core     -

          Cr     8  24   1  s  1/2    -430.276200     2     2    core     -
          Cr     8  24   2  s  1/2     -48.091597     2     4    core     -
          Cr     8  24   2  p  1/2     -40.783854
          Cr     8  24   2  p  3/2     -40.149949     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496864     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466007
          Cr     8  24   3  p  3/2      -2.389084     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.36195362      -345272.060    -0.997
   1   1s1/2  1/2  -1   2    -109.36189341       345272.164     0.997
                                                      0.104    -0.000

   1   2s1/2 -1/2  -1  12      -6.71452200       -23338.856    -1.000
   1   2s1/2  1/2  -1   3      -6.71444874        23338.850     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.92666203        -3544.579    -1.000
   1   2p3/2 -1/2  -2   4      -3.92663251        -1184.242    -0.331
   1   2p1/2 -1/2   1   5      -3.95893490        -6003.747     0.331
   1   2p3/2  1/2  -2   3      -3.92660303         1178.836     0.336
   1   2p1/2  1/2   1   3      -3.95896436         6009.141    -0.335
   1   2p3/2  3/2  -2   3      -3.92657362         3544.591     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.098
                                      (S)             0.098
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62625491     -1761369.851    -0.992
   2   1s1/2  1/2  -1   2    -355.62623644      1761369.862     0.992
                                                      0.011    -0.000

   2   2s1/2 -1/2  -1   8     -38.12383676      -154150.184    -0.999
   2   2s1/2  1/2  -1   3     -38.12368417       154150.921     0.999
                                                      0.738    -0.000

   2   2p3/2 -3/2  -2  10     -31.25815712       -25851.678    -0.998
   2   2p3/2 -1/2  -2   3     -31.25811507        -8619.401    -0.333
   2   2p1/2 -1/2   1   5     -31.68117215       -45075.195     0.332
   2   2p3/2  1/2  -2   3     -31.25807303         8615.095     0.333
   2   2p1/2  1/2   1   3     -31.68121351        45079.374    -0.332
   2   2p3/2  3/2  -2   2     -31.25803099        25851.803     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.35918948       -21204.359    -1.000
   2   3s1/2  1/2  -1   3      -3.35875196        21204.251     1.000
                                                     -0.108     0.000

   2   3p3/2 -3/2  -2  14      -1.62821105        -2961.960    -1.000
   2   3p3/2 -1/2  -2   4      -1.62806510         -994.952    -0.325
   2   3p1/2 -1/2   1   5      -1.67594535        -5172.026     0.325
   2   3p3/2  1/2  -2   3      -1.62792003          979.880     0.341
   2   3p1/2  1/2   1   3      -1.67609056         5187.114    -0.341
   2   3p3/2  3/2  -2   3      -1.62777584         2961.940     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.635
                                      (S)             0.640
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000389

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04463507     -2023750.969    -0.991
   3   1s1/2  1/2  -1   2    -392.04460923      2023751.057     0.991
                                                      0.088    -0.000

   3   2s1/2 -1/2  -1   7     -42.98447585      -180185.540    -0.998
   3   2s1/2  1/2  -1   3     -42.98402106       180187.913     0.998
                                                      2.373    -0.000

   3   2p3/2 -3/2  -2   9     -35.59036209       -30282.921    -0.998
   3   2p3/2 -1/2  -2   3     -35.59024004       -10100.330    -0.332
   3   2p1/2 -1/2   1   5     -36.11054765       -53019.976     0.331
   3   2p3/2  1/2  -2   3     -35.59011805        10088.429     0.333
   3   2p1/2  1/2   1   3     -36.11066732        53031.471    -0.332
   3   2p3/2  3/2  -2   3     -35.58999611        30283.321     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.92487987       -25380.390    -1.000
   3   3s1/2  1/2  -1   3      -3.92368321        25379.777     1.000
                                                     -0.614     0.000

   3   3p3/2 -3/2  -2  14      -2.00799095        -3596.666    -1.000
   3   3p3/2 -1/2  -2   4      -2.00759256        -1218.839    -0.316
   3   3p1/2 -1/2   1   5      -2.06859449        -6297.755     0.316
   3   3p3/2  1/2  -2   3      -2.00719933         1179.982     0.350
   3   3p1/2  1/2   1   3      -2.06898860         6336.741    -0.350
   3   3p3/2  3/2  -2   3      -2.00681104         3596.532     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      1.837
                                      (S)             1.848
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000422

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25989685     -2312201.093    -0.990
   4   1s1/2  1/2  -1   2    -430.25999147      2312198.948     0.990
                                                     -2.144     0.000

   4   2s1/2 -1/2  -1   7     -48.06874053      -209214.607    -0.998
   4   2s1/2  1/2  -1   3     -48.08073817       209148.211     0.998
                                                    -66.396     0.000

   4   2p3/2 -3/2  -2   9     -40.12846066       -35207.981    -0.998
   4   2p3/2 -1/2  -2   4     -40.13156914       -11591.169    -0.346
   4   2p1/2 -1/2   1   5     -40.76864328       -62047.945     0.345
   4   2p3/2  1/2  -2   3     -40.13470752        11883.461     0.320
   4   2p1/2  1/2   1   3     -40.76557378        61767.038    -0.318
   4   2p3/2  3/2  -2   3     -40.13787671        35196.765     0.998
                                                      0.169     0.000

   4   3s1/2 -1/2  -1  11      -4.46856791       -29961.190    -1.000
   4   3s1/2  1/2  -1   3      -4.49705157        29987.905     1.000
                                                     26.715    -0.000

   4   3p3/2 -3/2  -2  13      -2.36212088        -4286.631    -1.000
   4   3p3/2 -1/2  -2   4      -2.36941953        -1190.174    -0.593
   4   3p1/2 -1/2   1   5      -2.45939922        -7814.743     0.593
   4   3p3/2  1/2  -2   4      -2.37816646         2099.162    -0.030
   4   3p1/2  1/2   1   4      -2.45061337         6899.716     0.031
   4   3p3/2  3/2  -2   3      -2.38986987         4292.696     1.000
                                                      0.026    -0.000

  ---------------------------------------------------------
                                                    -41.629
                                      (S)           -41.825
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003234

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39172180      -345276.455    -0.997
   5   1s1/2  1/2  -1   2    -109.39166423       345276.536     0.997
                                                      0.082    -0.000

   5   2s1/2 -1/2  -1  12      -6.73630339       -23354.993    -1.000
   5   2s1/2  1/2  -1   3      -6.73623447        23354.986     1.000
                                                     -0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.94873366        -3548.410    -1.000
   5   2p3/2 -1/2  -2   4      -3.94870608        -1185.340    -0.331
   5   2p1/2 -1/2   1   5      -3.98104799        -6010.354     0.331
   5   2p3/2  1/2  -2   3      -3.94867854         1180.289     0.335
   5   2p1/2  1/2   1   3      -3.98107551         6015.394    -0.335
   5   2p3/2  3/2  -2   3      -3.94865104         3548.421     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.075
                                      (S)             0.074
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65914732     -1761366.933    -0.992
   6   1s1/2  1/2  -1   2    -355.65912926      1761366.972     0.992
                                                      0.039    -0.000

   6   2s1/2 -1/2  -1   8     -38.15884982      -154150.694    -0.999
   6   2s1/2  1/2  -1   3     -38.15856759       154152.141     0.999
                                                      1.447    -0.000

   6   2p3/2 -3/2  -2  10     -31.29299771       -25851.371    -0.998
   6   2p3/2 -1/2  -2   3     -31.29292136        -8621.075    -0.332
   6   2p1/2 -1/2   1   5     -31.71593849       -45073.024     0.331
   6   2p3/2  1/2  -2   3     -31.29284504         8613.261     0.333
   6   2p1/2  1/2   1   3     -31.71601345        45080.590    -0.332
   6   2p3/2  3/2  -2   3     -31.29276875        25851.616     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38450743       -21251.932    -1.000
   6   3s1/2  1/2  -1   3      -3.38367623        21251.808     1.000
                                                     -0.123     0.000

   6   3p3/2 -3/2  -2  14      -1.65127825        -2972.811    -1.000
   6   3p3/2 -1/2  -2   4      -1.65099929        -1005.604    -0.318
   6   3p1/2 -1/2   1   5      -1.69896373        -5183.505     0.318
   6   3p3/2  1/2  -2   3      -1.65072355          976.974     0.348
   6   3p1/2  1/2   1   3      -1.69923972         5212.159    -0.348
   6   3p3/2  3/2  -2   3      -1.65045090         2972.780     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.353
                                      (S)             1.362
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000615

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.07383217     -2023748.779    -0.991
   7   1s1/2  1/2  -1   2    -392.07380737      2023748.894     0.991
                                                      0.115    -0.000

   7   2s1/2 -1/2  -1   7     -43.01536911      -180185.107    -0.998
   7   2s1/2  1/2  -1   3     -43.01474953       180188.391     0.998
                                                      3.284    -0.000

   7   2p3/2 -3/2  -2   9     -35.62109838       -30282.534    -0.998
   7   2p3/2 -1/2  -2   3     -35.62093318       -10102.334    -0.332
   7   2p1/2 -1/2   1   5     -36.14119118       -53017.374     0.331
   7   2p3/2  1/2  -2   3     -35.62076808        10086.230     0.334
   7   2p1/2  1/2   1   3     -36.14135305        53032.916    -0.333
   7   2p3/2  3/2  -2   3     -35.62060308        30283.089     0.998
                                                     -0.007    -0.000

   7   3s1/2 -1/2  -1  10      -3.94895085       -25420.036    -1.000
   7   3s1/2  1/2  -1   3      -3.94732486        25419.165     1.000
                                                     -0.871     0.000

   7   3p3/2 -3/2  -2  14      -2.03038369        -3606.040    -1.000
   7   3p3/2 -1/2  -2   4      -2.02984091        -1229.323    -0.310
   7   3p1/2 -1/2   1   5      -2.09089296        -6306.286     0.310
   7   3p3/2  1/2  -2   4      -2.02930762         1176.634     0.356
   7   3p1/2  1/2   1   4      -2.09142752         6359.167    -0.356
   7   3p3/2  3/2  -2   3      -2.02878335         3605.842     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.514
                                      (S)             2.527
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000456

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.27614421     -2312200.972    -0.990
   8   1s1/2  1/2  -1   2    -430.27625531      2312198.584     0.990
                                                     -2.388     0.000

   8   2s1/2 -1/2  -1   7     -48.08495197      -209217.496    -0.998
   8   2s1/2  1/2  -1   3     -48.09824278       209144.014     0.998
                                                    -73.482     0.000

   8   2p3/2 -3/2  -2   9     -40.14473277       -35208.356    -0.998
   8   2p3/2 -1/2  -2   4     -40.14817349       -11576.027    -0.347
   8   2p1/2 -1/2   1   5     -40.78559205       -62062.004     0.346
   8   2p3/2  1/2  -2   3     -40.15165087        11899.907     0.318
   8   2p1/2  1/2   1   3     -40.78219090        61750.726    -0.317
   8   2p3/2  3/2  -2   3     -40.15516612        35195.942     0.998
                                                      0.188     0.000

   8   3s1/2 -1/2  -1  11      -4.48110352       -29982.285    -1.000
   8   3s1/2  1/2  -1   3      -4.51262414        30011.766     1.000
                                                     29.481    -0.000

   8   3p3/2 -3/2  -2  13      -2.37372571        -4291.957    -1.000
   8   3p3/2 -1/2  -2   4      -2.38161443        -1184.276    -0.614
   8   3p1/2 -1/2   1   5      -2.47349966        -7832.395     0.614
   8   3p3/2  1/2  -2   4      -2.39118402         2196.536    -0.071
   8   3p1/2  1/2   1   4      -2.46388729         6813.475     0.071
   8   3p3/2  3/2  -2   3      -2.40444337         4298.636     1.000
                                                      0.020    -0.000

  ---------------------------------------------------------
                                                    -46.182
                                      (S)           -46.390
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002945


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318869112
                  INT       -0.0318869112     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007281682
                  INT       -0.0007281682     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000120596
                  INT        0.0000120596     RAT   1.0000000000
 IT   2  charge   DNS       -0.0280079959
                  INT       -0.0280079959     RAT   1.0000000000
 IT   2  spin     DNS        0.0005582351
                  INT        0.0005582351     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003711100
                  INT       -0.0003711100     RAT   1.0000000000
 IT   3  charge   DNS       -0.0011050715
                  INT       -0.0011050715     RAT   1.0000000000
 IT   3  spin     DNS       -0.0023842463
                  INT       -0.0023842463     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001740770
                  INT       -0.0001740770     RAT   1.0000000000
 IT   4  charge   DNS        0.0145536659
                  INT        0.0145536659     RAT   1.0000000000
 IT   4  spin     DNS       -0.0020169476
                  INT       -0.0020169476     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000928024
                  INT        0.0000928024     RAT   1.0000000000
 IT   5  charge   DNS       -0.0327137799
                  INT       -0.0327137799     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004364965
                  INT       -0.0004364965     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000121027
                  INT       -0.0000121027     RAT   1.0000000000
 IT   6  charge   DNS       -0.0495231892
                  INT       -0.0495231892     RAT   1.0000000000
 IT   6  spin     DNS       -0.0026864232
                  INT       -0.0026864232     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001150868
                  INT       -0.0001150868     RAT   1.0000000000
 IT   7  charge   DNS       -0.0420525569
                  INT       -0.0420525569     RAT   1.0000000000
 IT   7  spin     DNS       -0.0052434268
                  INT       -0.0052434268     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000624937
                  INT       -0.0000624937     RAT   1.0000000000
 IT   8  charge   DNS       -0.0258052347
                  INT       -0.0258052347     RAT   1.0000000000
 IT   8  spin     DNS        0.0031117469
                  INT        0.0031117469     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005489696
                  INT       -0.0005489696     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9142187760
 <SCF>:     TOTDOSEF    31.0892220402  TOTDOSEFX   31.0892220402

 <CHRDNS>:  TOTNOS       8.9142187760  DQ          -0.0857812240
 <CHRDNS>:  TOTDOS      31.0892220402  TOTDOSX     31.0892220402


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.08578122 els.
 E_F CORRECTION      0.00275919
 NEW FERMI ENERGY    0.70355992


  33 E= 0.7036 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1303   1.0412    0.0002  -0.0018  -0.00000  0.00000    -4.95 s      0.10
  p    1.6302   1.5176   -0.0654  -0.0074   0.00140 -0.00000     0.03 ns     0.00
  d    1.4700   0.3211   -0.0034   0.0016  -0.00447 -0.00006    -0.02 cor    0.10
  f    0.3747   0.0599   -0.0073   0.0006  -0.00099  0.00002   -0.01
 sum   3.6052   2.9397   -0.0759  -0.0070  -0.00405 -0.00003    -4.95 v+c   -4.85
 E_band         1.29167751 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7036 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1687   0.5663   -0.0041  -0.0020   0.00000  0.00000    -9.61 s      0.64
  p    2.7912   0.6711   -0.2216  -0.0003   0.00127 -0.00008    -0.09 ns    -0.01
  d   17.3941   2.5763   -0.6265  -0.0150   0.02371 -0.00145    -0.25 cor    0.64
  f    0.3871   0.0673   -0.0079   0.0006  -0.00078  0.00003   -0.01
 sum  20.7412   3.8811   -0.8600  -0.0167   0.02420 -0.00150    -9.96 v+c   -9.33
 E_band         2.22173755 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7036 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1630   0.6102   -0.0034  -0.0021   0.00000  0.00000   -10.58 s      1.85
  p    2.5897   0.7396   -0.2027  -0.0017   0.00166 -0.00006    -0.05 ns    -0.01
  d   18.3889   3.5643   -0.6215  -0.0399   0.05479 -0.00038     0.03 cor    1.84
  f    0.3735   0.0641   -0.0075   0.0006  -0.00080  0.00003   -0.01
 sum  21.5151   4.9781   -0.8351  -0.0432   0.05565 -0.00041   -10.61 v+c   -8.78
 E_band         2.87668420 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7036 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1619   0.6447   -0.0042   0.0024   0.00000 -0.00000    16.39 s    -41.82
  p    2.5106   0.7843   -0.2104   0.0051   0.00204 -0.00011    -0.18 ns     0.20
  d   17.0910   4.5790   -1.9304   0.2614   0.15510 -0.00277    -2.10 cor  -41.63
  f    0.3606   0.0612   -0.0061   0.0007  -0.00075  0.00003   -0.01
 sum  20.1242   6.0693   -2.1512   0.2697   0.15639 -0.00285    14.10 v+c  -27.53
 E_band         3.51817670 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7036 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2385   1.0316    0.0049  -0.0020  -0.00000  0.00000    -5.60 s      0.07
  p    1.5459   1.5266   -0.0513  -0.0069   0.00087  0.00000     0.03 ns     0.00
  d    1.9376   0.3673   -0.0796   0.0025  -0.00737 -0.00018    -0.03 cor    0.07
  f    0.3480   0.0626   -0.0191   0.0008  -0.00156  0.00000   -0.01
 sum   4.0701   2.9881   -0.1450  -0.0056  -0.00807 -0.00017    -5.61 v+c   -5.53
 E_band         1.27274119 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7036 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2202   0.5548   -0.0022  -0.0017   0.00000  0.00000    -8.29 s      1.36
  p    2.1807   0.7317   -0.1578  -0.0011   0.00123 -0.00003    -0.03 ns    -0.01
  d   12.1668   2.5937   -0.4571  -0.0280   0.01481 -0.00075    -0.08 cor    1.35
  f    0.3816   0.0690   -0.0207   0.0008  -0.00164  0.00000   -0.01
 sum  14.9493   3.9492   -0.6377  -0.0300   0.01440 -0.00078    -8.41 v+c   -7.05
 E_band         2.18475349 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7036 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2220   0.5960   -0.0015  -0.0019   0.00000  0.00000    -9.49 s      2.53
  p    2.0727   0.7914   -0.1433  -0.0021   0.00122 -0.00002    -0.00 ns    -0.01
  d   17.0680   3.6014   -0.3121  -0.0537   0.01274 -0.00022     0.11 cor    2.51
  f    0.3663   0.0659   -0.0199   0.0008  -0.00159  0.00000   -0.01
 sum  19.7291   5.0547   -0.4769  -0.0570   0.01237 -0.00024    -9.40 v+c   -6.89
 E_band         2.83977268 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7036 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2274   0.6254   -0.0019   0.0032   0.00000 -0.00000    19.43 s    -46.39
  p    2.0517   0.8254   -0.1504   0.0056   0.00144 -0.00008    -0.15 ns     0.21
  d   21.5010   4.6098    0.2358   0.3707   0.14548 -0.00581    -3.79 cor  -46.18
  f    0.3519   0.0630   -0.0182   0.0009  -0.00151  0.00001   -0.01
 sum  24.1321   6.1237    0.0652   0.3804   0.14541 -0.00588    15.47 v+c  -30.71
 E_band         3.48540071 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.0892   9.0000             0.1178           -0.00277
 E_band         4.91950259 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.939720993493586     
 <SCF>:   QEL    21.881061444671030     
 <SCF>:   QEL    22.978109573401042     
 <SCF>:   QEL    24.069271150294401     
 <SCF>:   QEL    12.988113645636618     
 <SCF>:   QEL    21.949206738321205     
 <SCF>:   QEL    23.054699487152433     
 <SCF>:   QEL    24.123723759784106     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.93972  -0.06028   0.00000    1  -0.02282   0.01599
       2   721  22  21.88106  -0.11894   0.00000    1  -0.02282   0.01599
       3   721  23  22.97811  -0.02189  -0.00000    1  -0.02282   0.01599
       4   721  24  24.06927   0.06927   0.00000    1  -0.02282   0.01599
       5   721  13  12.98811  -0.01189  -0.00000    2   0.02282  -0.01599
       6   721  22  21.94921  -0.05079  -0.00000    2   0.02282  -0.01599
       7   721  23  23.05470   0.05470   0.00000    2   0.02282  -0.01599
       8   721  24  24.12372   0.12372  -0.00000    2   0.02282  -0.01599

     total energy       -3090.30115777

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.752206
 *******************************************************************************

     rms-error for type  1:  V =  2.7040D-01     B =  1.5171D-03
     rms-error for type  2:  V =  6.3947D-02     B =  1.9982D-03
     rms-error for type  3:  V =  7.6301D-02     B =  4.4865D-03
     rms-error for type  4:  V =  2.2380D-01     B =  2.9507D-02
     rms-error for type  5:  V =  5.3892D-01     B =  1.2624D-03
     rms-error for type  6:  V =  2.4459D-02     B =  3.7165D-03
     rms-error for type  7:  V =  1.6701D-01     B =  5.8509D-03
     rms-error for type  8:  V =  5.9759D-02     B =  2.0859D-02
     iter.  10     average:  V =  5.3892D-01     B =  2.9507D-02

     execution time for last iteration        13.719 sec


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


 *******************************************************************************
  10 ERR 0.539E+00 0.295E-01 EF  0.70356  0.00276 D  31.089 M   0.1178  -0.0028
     ETOT      -3090.30115777    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.634

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.372184     2     2    core     -
          Al     1  13   2  s  1/2      -6.724963     2     4    core     -
          Al     1  13   2  p  1/2      -3.969312
          Al     1  13   2  p  3/2      -3.936976     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636392     2     2    core     -
          Ti     2  22   2  s  1/2     -38.134910     2     4    core     -
          Ti     2  22   2  p  1/2     -31.692275
          Ti     2  22   2  p  3/2     -31.269178     6    10    core     -
          Ti     2  22   3  s  1/2      -3.365907     2    12    core     -
          Ti     2  22   3  p  1/2      -1.682402
          Ti     2  22   3  p  3/2      -1.634317     6    18    core     -

          V      3  23   1  s  1/2    -392.054204     2     2    core     -
          V      3  23   2  s  1/2     -42.995285     2     4    core     -
          V      3  23   2  p  1/2     -36.121530
          V      3  23   2  p  3/2     -35.601107     6    10    core     -
          V      3  23   3  s  1/2      -3.930880     2    12    core     -
          V      3  23   3  p  1/2      -2.074853
          V      3  23   3  p  3/2      -2.013395     6    18    core     -

          Cr     4  24   1  s  1/2    -430.259269     2     2    core     -
          Cr     4  24   2  s  1/2     -48.079337     2     4    core     -
          Cr     4  24   2  p  1/2     -40.771043
          Cr     4  24   2  p  3/2     -40.137180     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487974     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457559
          Cr     4  24   3  p  3/2      -2.380701     6    18    core     -

          Al     5  13   1  s  1/2    -109.405640     2     2    core     -
          Al     5  13   2  s  1/2      -6.750568     2     4    core     -
          Al     5  13   2  p  1/2      -3.995233
          Al     5  13   2  p  3/2      -3.962859     6    10    core     -

          Ti     6  22   1  s  1/2    -355.665637     2     2    core     -
          Ti     6  22   2  s  1/2     -38.166699     2     4    core     -
          Ti     6  22   2  p  1/2     -31.723818
          Ti     6  22   2  p  3/2     -31.300733     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389722     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704345
          Ti     6  22   3  p  3/2      -1.656070     6    18    core     -

          V      7  23   1  s  1/2    -392.078254     2     2    core     -
          V      7  23   2  s  1/2     -43.021358     2     4    core     -
          V      7  23   2  p  1/2     -36.147374
          V      7  23   2  p  3/2     -35.626965     6    10    core     -
          V      7  23   3  s  1/2      -3.952362     2    12    core     -
          V      7  23   3  p  1/2      -2.095046
          V      7  23   3  p  3/2      -2.033436     6    18    core     -

          Cr     8  24   1  s  1/2    -430.271888     2     2    core     -
          Cr     8  24   2  s  1/2     -48.092788     2     4    core     -
          Cr     8  24   2  p  1/2     -40.784353
          Cr     8  24   2  p  3/2     -40.150500     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500630     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469520
          Cr     8  24   3  p  3/2      -2.392575     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.37221743      -345272.616    -0.997
   1   1s1/2  1/2  -1   2    -109.37215094       345272.731     0.997
                                                      0.115    -0.000

   1   2s1/2 -1/2  -1  12      -6.72500298       -23341.112    -1.000
   1   2s1/2  1/2  -1   3      -6.72492211        23341.106     1.000
                                                     -0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.93702482        -3545.056    -1.000
   1   2p3/2 -1/2  -2   4      -3.93699220        -1184.685    -0.331
   1   2p1/2 -1/2   1   5      -3.96929587        -6004.256     0.330
   1   2p3/2  1/2  -2   3      -3.93695965         1178.715     0.336
   1   2p1/2  1/2   1   3      -3.96932840         6010.213    -0.336
   1   2p3/2  3/2  -2   3      -3.93692717         3545.069     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.109
                                      (S)             0.109
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63640153     -1761368.241    -0.992
   2   1s1/2  1/2  -1   2    -355.63638186      1761368.251     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13499674      -154151.121    -0.999
   2   2s1/2  1/2  -1   3     -38.13482335       154151.966     0.999
                                                      0.845    -0.000

   2   2p3/2 -3/2  -2  10     -31.26924943       -25851.623    -0.998
   2   2p3/2 -1/2  -2   3     -31.26920181        -8619.671    -0.332
   2   2p1/2 -1/2   1   5     -31.69225161       -45074.812     0.332
   2   2p3/2  1/2  -2   3     -31.26915419         8614.795     0.333
   2   2p1/2  1/2   1   3     -31.69229844        45079.542    -0.332
   2   2p3/2  3/2  -2   2     -31.26910659        25851.767     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36615628       -21220.569    -1.000
   2   3s1/2  1/2  -1   3      -3.36565811        21220.451     1.000
                                                     -0.118     0.000

   2   3p3/2 -3/2  -2  14      -1.63456444        -2965.606    -1.000
   2   3p3/2 -1/2  -2   4      -1.63439812         -997.240    -0.324
   2   3p1/2 -1/2   1   5      -1.68232009        -5177.194     0.324
   2   3p3/2  1/2  -2   3      -1.63423295          980.080     0.342
   2   3p1/2  1/2   1   3      -1.68248543         5194.372    -0.342
   2   3p3/2  3/2  -2   3      -1.63406890         2965.583     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.730
                                      (S)             0.736
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000436

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05421822     -2023748.613    -0.991
   3   1s1/2  1/2  -1   2    -392.05419020      2023748.710     0.991
                                                      0.098    -0.000

   3   2s1/2 -1/2  -1   7     -42.99554519      -180185.895    -0.998
   3   2s1/2  1/2  -1   3     -42.99502482       180188.618     0.998
                                                      2.723    -0.000

   3   2p3/2 -3/2  -2   9     -35.60131572       -30282.681    -0.998
   3   2p3/2 -1/2  -2   3     -35.60117625       -10101.111    -0.332
   3   2p1/2 -1/2   1   5     -36.12146146       -53018.754     0.331
   3   2p3/2  1/2  -2   3     -35.60103684        10087.512     0.333
   3   2p1/2  1/2   1   3     -36.12159819        53031.887    -0.332
   3   2p3/2  3/2  -2   3     -35.60089751        30283.141     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93156341       -25399.006    -1.000
   3   3s1/2  1/2  -1   3      -3.93019564        25398.297     1.000
                                                     -0.709     0.000

   3   3p3/2 -3/2  -2  14      -2.01406928        -3600.823    -1.000
   3   3p3/2 -1/2  -2   4      -2.01361322        -1223.160    -0.313
   3   3p1/2 -1/2   1   5      -2.07463421        -6301.923     0.313
   3   3p3/2  1/2  -2   3      -2.01316390         1178.757     0.353
   3   3p1/2  1/2   1   3      -2.07508455         6346.475    -0.352
   3   3p3/2  3/2  -2   3      -2.01272101         3600.667     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.100
                                      (S)             2.111
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000474

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25923045     -2312193.078    -0.990
   4   1s1/2  1/2  -1   2    -430.25930840      2312191.059     0.990
                                                     -2.019     0.000

   4   2s1/2 -1/2  -1   7     -48.07358659      -209203.955    -0.998
   4   2s1/2  1/2  -1   3     -48.08508796       209140.184     0.998
                                                    -63.771     0.000

   4   2p3/2 -3/2  -2   9     -40.13267027       -35205.459    -0.998
   4   2p3/2 -1/2  -2   4     -40.13564963       -11596.269    -0.345
   4   2p1/2 -1/2   1   5     -40.77254158       -62038.266     0.344
   4   2p3/2  1/2  -2   3     -40.13865647        11876.304     0.320
   4   2p1/2  1/2   1   3     -40.76960091        61769.165    -0.319
   4   2p3/2  3/2  -2   3     -40.14169156        35194.687     0.998
                                                      0.163     0.000

   4   3s1/2 -1/2  -1  11      -4.47433254       -29972.914    -1.000
   4   3s1/2  1/2  -1   3      -4.50161569        29998.823     1.000
                                                     25.909    -0.000

   4   3p3/2 -3/2  -2  13      -2.36741575        -4289.509    -1.000
   4   3p3/2 -1/2  -2   4      -2.37447386        -1194.723    -0.585
   4   3p1/2 -1/2   1   5      -2.46380668        -7815.744     0.584
   4   3p3/2  1/2  -2   4      -2.38288774         2062.892    -0.014
   4   3p1/2  1/2   1   4      -2.45535513         6941.721     0.014
   4   3p3/2  3/2  -2   3      -2.39398777         4295.386     1.000
                                                      0.023    -0.000

  ---------------------------------------------------------
                                                    -39.696
                                      (S)           -39.881
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003066

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40567202      -345276.964    -0.997
   5   1s1/2  1/2  -1   2    -109.40560821       345277.056     0.997
                                                      0.092    -0.000

   5   2s1/2 -1/2  -1  12      -6.75060620       -23357.105    -1.000
   5   2s1/2  1/2  -1   3      -6.75052986        23357.097     1.000
                                                     -0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.96290512        -3548.857    -1.000
   5   2p3/2 -1/2  -2   4      -3.96287454        -1185.765    -0.331
   5   2p1/2 -1/2   1   5      -3.99521751        -6010.820     0.330
   5   2p3/2  1/2  -2   3      -3.96284402         1180.167     0.336
   5   2p1/2  1/2   1   3      -3.99524801         6016.406    -0.335
   5   2p3/2  3/2  -2   3      -3.96281356         3548.869     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    -355.66564650     -1761365.025    -0.992
   6   1s1/2  1/2  -1   2    -355.66562689      1761365.068     0.992
                                                      0.043    -0.000

   6   2s1/2 -1/2  -1   8     -38.16685923      -154149.787    -0.999
   6   2s1/2  1/2  -1   3     -38.16653845       154151.435     0.999
                                                      1.649    -0.000

   6   2p3/2 -3/2  -2  10     -31.30086268       -25850.967    -0.998
   6   2p3/2 -1/2  -2   3     -31.30077601        -8621.475    -0.332
   6   2p1/2 -1/2   1   5     -31.72377519       -45071.822     0.331
   6   2p3/2  1/2  -2   3     -31.30068937         8612.604     0.333
   6   2p1/2  1/2   1   3     -31.72386029        45080.409    -0.332
   6   2p3/2  3/2  -2   3     -31.30060277        25851.247     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.39019376       -21262.634    -1.000
   6   3s1/2  1/2  -1   3      -3.38925003        21262.489     1.000
                                                     -0.145     0.000

   6   3p3/2 -3/2  -2  14      -1.65653966        -2975.262    -1.000
   6   3p3/2 -1/2  -2   4      -1.65622254        -1008.456    -0.316
   6   3p1/2 -1/2   1   5      -1.70419259        -5185.651     0.316
   6   3p3/2  1/2  -2   3      -1.65590956          975.959     0.350
   6   3p1/2  1/2   1   3      -1.70450585         5218.177    -0.350
   6   3p3/2  3/2  -2   3      -1.65560057         2975.226     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.535
                                      (S)             1.546
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000690

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.07826716     -2023746.289    -0.991
   7   1s1/2  1/2  -1   2    -392.07823997      2023746.418     0.991
                                                      0.129    -0.000

   7   2s1/2 -1/2  -1   7     -43.02171352      -180183.307    -0.998
   7   2s1/2  1/2  -1   3     -43.02100333       180187.076     0.998
                                                      3.769    -0.000

   7   2p3/2 -3/2  -2   9     -35.62724870       -30281.915    -0.998
   7   2p3/2 -1/2  -2   3     -35.62705946       -10103.315    -0.332
   7   2p1/2 -1/2   1   5     -36.14728193       -53015.214     0.331
   7   2p3/2  1/2  -2   3     -35.62687037        10084.870     0.334
   7   2p1/2  1/2   1   3     -36.14746732        53033.014    -0.333
   7   2p3/2  3/2  -2   3     -35.62668140        30282.552     0.998
                                                     -0.008    -0.000

   7   3s1/2 -1/2  -1  10      -3.95329265       -25430.871    -1.000
   7   3s1/2  1/2  -1   3      -3.95143221        25429.858     1.000
                                                     -1.013     0.000

   7   3p3/2 -3/2  -2  14      -2.03435099        -3608.499    -1.000
   7   3p3/2 -1/2  -2   4      -2.03372859        -1234.236    -0.306
   7   3p1/2 -1/2   1   5      -2.09475192        -6306.356     0.306
   7   3p3/2  1/2  -2   4      -2.03311866         1173.964     0.359
   7   3p1/2  1/2   1   4      -2.09536333         6366.852    -0.359
   7   3p3/2  3/2  -2   3      -2.03252047         3608.269     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.870
                                      (S)             2.885
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000515

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.27183937     -2312193.052    -0.990
   8   1s1/2  1/2  -1   2    -430.27193616      2312190.749     0.990
                                                     -2.303     0.000

   8   2s1/2 -1/2  -1   7     -48.08628055      -209205.764    -0.998
   8   2s1/2  1/2  -1   3     -48.09929681       209133.688     0.998
                                                    -72.075     0.000

   8   2p3/2 -3/2  -2   9     -40.14539434       -35205.659    -0.998
   8   2p3/2 -1/2  -2   4     -40.14876312       -11578.427    -0.347
   8   2p1/2 -1/2   1   5     -40.78605362       -62054.356     0.346
   8   2p3/2  1/2  -2   3     -40.15216703        11895.462     0.318
   8   2p1/2  1/2   1   3     -40.78272449        61749.682    -0.317
   8   2p3/2  3/2  -2   3     -40.15560723        35193.484     0.998
                                                      0.184     0.000

   8   3s1/2 -1/2  -1  11      -4.48521265       -29986.619    -1.000
   8   3s1/2  1/2  -1   3      -4.51604776        30015.812     1.000
                                                     29.194    -0.000

   8   3p3/2 -3/2  -2  13      -2.37755558        -4293.231    -1.000
   8   3p3/2 -1/2  -2   4      -2.38531351        -1186.141    -0.609
   8   3p1/2 -1/2   1   5      -2.47680492        -7832.955     0.609
   8   3p3/2  1/2  -2   4      -2.39469883         2174.697    -0.061
   8   3p1/2  1/2   1   4      -2.46737731         6837.808     0.061
   8   3p3/2  3/2  -2   3      -2.40759654         4299.840     1.000
                                                      0.017    -0.000

  ---------------------------------------------------------
                                                    -44.984
                                      (S)           -45.185
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002853


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330155092
                  INT       -0.0330155092     RAT   1.0000000000
 IT   1  spin     DNS       -0.0008063192
                  INT       -0.0008063192     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000107491
                  INT        0.0000107491     RAT   1.0000000000
 IT   2  charge   DNS       -0.0213210686
                  INT       -0.0213210686     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004841097
                  INT       -0.0004841097     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003369701
                  INT       -0.0003369701     RAT   1.0000000000
 IT   3  charge   DNS        0.0011194375
                  INT        0.0011194375     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035122800
                  INT       -0.0035122800     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000839360
                  INT       -0.0000839360     RAT   1.0000000000
 IT   4  charge   DNS        0.0120468300
                  INT        0.0120468300     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041255655
                  INT       -0.0041255655     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001796473
                  INT        0.0001796473     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332607239
                  INT       -0.0332607239     RAT   1.0000000000
 IT   5  spin     DNS       -0.0005610496
                  INT       -0.0005610496     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000215446
                  INT       -0.0000215446     RAT   1.0000000000
 IT   6  charge   DNS       -0.0507893883
                  INT       -0.0507893883     RAT   1.0000000000
 IT   6  spin     DNS       -0.0033761538
                  INT       -0.0033761538     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001014760
                  INT       -0.0001014760     RAT   1.0000000000
 IT   7  charge   DNS       -0.0451960144
                  INT       -0.0451960144     RAT   1.0000000000
 IT   7  spin     DNS       -0.0057113610
                  INT       -0.0057113610     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000692910
                  INT       -0.0000692910     RAT   1.0000000000
 IT   8  charge   DNS       -0.0298068438
                  INT       -0.0298068438     RAT   1.0000000000
 IT   8  spin     DNS        0.0026920325
                  INT        0.0026920325     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006190443
                  INT       -0.0006190443     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0790383148
 <SCF>:     TOTDOSEF    29.4501892613  TOTDOSEFX   29.4501892613

 <CHRDNS>:  TOTNOS       9.0790383148  DQ           0.0790383148
 <CHRDNS>:  TOTDOS      29.4501892613  TOTDOSX     29.4501892613


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.07903831 els.
 E_F CORRECTION     -0.00268380
 NEW FERMI ENERGY    0.70087613


  33 E= 0.7009 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1238   1.0440    0.0011  -0.0018  -0.00000  0.00000    -4.78 s      0.11
  p    1.4730   1.5201   -0.0467  -0.0072   0.00130 -0.00000     0.03 ns     0.00
  d    1.4797   0.3203    0.0136   0.0015  -0.00477 -0.00006    -0.02 cor    0.11
  f    0.3676   0.0597   -0.0032   0.0006  -0.00110  0.00002   -0.01
 sum   3.4442   2.9441   -0.0352  -0.0069  -0.00457 -0.00003    -4.77 v+c   -4.66
 E_band         1.28528829 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1550   0.5652   -0.0030  -0.0019   0.00000  0.00000    -9.32 s      0.74
  p    2.4768   0.6667   -0.2094  -0.0004   0.00167 -0.00008    -0.09 ns    -0.01
  d   16.5823   2.5960   -0.7697  -0.0158   0.05148 -0.00140    -0.24 cor    0.73
  f    0.3765   0.0669   -0.0037   0.0005  -0.00091  0.00003   -0.01
 sum  19.5906   3.8948   -0.9858  -0.0175   0.05224 -0.00145    -9.66 v+c   -8.93
 E_band         2.22229713 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1506   0.6082   -0.0024  -0.0021   0.00000  0.00000   -10.39 s      2.11
  p    2.2914   0.7332   -0.1834  -0.0018   0.00186 -0.00006    -0.05 ns    -0.01
  d   16.7470   3.5872   -0.5979  -0.0414   0.06381 -0.00029     0.06 cor    2.10
  f    0.3635   0.0636   -0.0036   0.0005  -0.00092  0.00003   -0.01
 sum  19.5525   4.9923   -0.7873  -0.0448   0.06474 -0.00032   -10.39 v+c   -8.29
 E_band         2.87569167 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1503   0.6419   -0.0031   0.0022   0.00000 -0.00000    15.42 s    -39.88
  p    2.2239   0.7760   -0.1866   0.0048   0.00215 -0.00011    -0.18 ns     0.19
  d   15.6069   4.5890   -1.5615   0.2512   0.13902 -0.00261    -2.01 cor  -39.70
  f    0.3508   0.0607   -0.0023   0.0007  -0.00086  0.00003   -0.01
 sum  18.3319   6.0676   -1.7536   0.2589   0.14031 -0.00269    13.23 v+c  -26.47
 E_band         3.50655836 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2387   1.0376    0.0081  -0.0020  -0.00000  0.00000    -5.37 s      0.08
  p    1.4089   1.5372   -0.0358  -0.0067   0.00069  0.00000     0.03 ns     0.00
  d    1.8787   0.3690   -0.0842   0.0023  -0.00687 -0.00018    -0.02 cor    0.08
  f    0.3271   0.0626   -0.0169   0.0007  -0.00159  0.00000   -0.01
 sum   3.8534   3.0063   -0.1287  -0.0056  -0.00777 -0.00017    -5.37 v+c   -5.29
 E_band         1.26931931 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2109   0.5538    0.0004  -0.0017  -0.00000  0.00000    -8.09 s      1.55
  p    1.9379   0.7280   -0.1394  -0.0012   0.00103 -0.00003    -0.02 ns    -0.01
  d   11.7663   2.6040   -0.3453  -0.0285   0.01551 -0.00070    -0.07 cor    1.54
  f    0.3575   0.0687   -0.0180   0.0007  -0.00167  0.00000   -0.01
 sum  14.2727   3.9544   -0.5023  -0.0306   0.01487 -0.00073    -8.19 v+c   -6.66
 E_band         2.17904697 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2138   0.5939    0.0011  -0.0019  -0.00000  0.00000    -9.36 s      2.88
  p    1.8463   0.7857   -0.1242  -0.0021   0.00100 -0.00002    -0.00 ns    -0.01
  d   16.6735   3.5935   -0.1087  -0.0549   0.01019 -0.00016     0.13 cor    2.87
  f    0.3429   0.0656   -0.0174   0.0007  -0.00161  0.00000   -0.01
 sum  19.0765   5.0387   -0.2492  -0.0583   0.00957 -0.00018    -9.24 v+c   -6.37
 E_band         2.82006940 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7009 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2197   0.6229    0.0010   0.0031  -0.00000 -0.00000    18.92 s    -45.18
  p    1.8307   0.8185   -0.1292   0.0054   0.00119 -0.00008    -0.14 ns     0.20
  d   21.3837   4.5997    0.6775   0.3650   0.15270 -0.00583    -3.79 cor  -44.98
  f    0.3293   0.0627   -0.0160   0.0009  -0.00154  0.00000   -0.01
 sum  23.7634   6.1039    0.5333   0.3743   0.15234 -0.00591    14.97 v+c  -30.01
 E_band         3.46178273 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.4502   9.0000             0.1125           -0.00267
 E_band         4.89980807 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.944110611379783     
 <SCF>:   QEL    21.894794550063004     
 <SCF>:   QEL    22.992257700460186     
 <SCF>:   QEL    24.067565120307105     
 <SCF>:   QEL    13.006321530036697     
 <SCF>:   QEL    21.954440476690817     
 <SCF>:   QEL    23.038655607052906     
 <SCF>:   QEL    24.103893890134813     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.94411  -0.05589   0.00000    1  -0.01711   0.01199
       2   721  22  21.89479  -0.10521  -0.00000    1  -0.01711   0.01199
       3   721  23  22.99226  -0.00774  -0.00000    1  -0.01711   0.01199
       4   721  24  24.06757   0.06757  -0.00000    1  -0.01711   0.01199
       5   721  13  13.00632   0.00632   0.00000    2   0.01711  -0.01199
       6   721  22  21.95444  -0.04556   0.00000    2   0.01711  -0.01199
       7   721  23  23.03866   0.03866  -0.00000    2   0.01711  -0.01199
       8   721  24  24.10389   0.10389  -0.00000    2   0.01711  -0.01199

     total energy       -3090.30162415

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751307
 *******************************************************************************

     rms-error for type  1:  V =  2.3495D-01     B =  1.2021D-03
     rms-error for type  2:  V =  9.2808D-02     B =  1.9633D-03
     rms-error for type  3:  V =  1.3914D-01     B =  4.1357D-03
     rms-error for type  4:  V =  1.1931D-01     B =  2.7367D-02
     rms-error for type  5:  V =  1.8020D-01     B =  1.0247D-03
     rms-error for type  6:  V =  1.2159D-01     B =  3.3438D-03
     rms-error for type  7:  V =  3.2756D-02     B =  5.2814D-03
     rms-error for type  8:  V =  1.3742D-01     B =  1.8947D-02
     iter.  11     average:  V =  2.3495D-01     B =  2.7367D-02

     execution time for last iteration        13.684 sec


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


 *******************************************************************************
  11 ERR 0.235E+00 0.274E-01 EF  0.70088 -0.00268 D  29.450 M   0.1125  -0.0027
     ETOT      -3090.30162415    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.635

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.376758     2     2    core     -
          Al     1  13   2  s  1/2      -6.730089     2     4    core     -
          Al     1  13   2  p  1/2      -3.974346
          Al     1  13   2  p  3/2      -3.942009     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636900     2     2    core     -
          Ti     2  22   2  s  1/2     -38.136579     2     4    core     -
          Ti     2  22   2  p  1/2     -31.693813
          Ti     2  22   2  p  3/2     -31.270724     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367158     2    12    core     -
          Ti     2  22   3  p  1/2      -1.683510
          Ti     2  22   3  p  3/2      -1.635411     6    18    core     -

          V      3  23   1  s  1/2    -392.053560     2     2    core     -
          V      3  23   2  s  1/2     -42.996156     2     4    core     -
          V      3  23   2  p  1/2     -36.122218
          V      3  23   2  p  3/2     -35.601807     6    10    core     -
          V      3  23   3  s  1/2      -3.931831     2    12    core     -
          V      3  23   3  p  1/2      -2.075693
          V      3  23   3  p  3/2      -2.014224     6    18    core     -

          Cr     4  24   1  s  1/2    -430.253634     2     2    core     -
          Cr     4  24   2  s  1/2     -48.077044     2     4    core     -
          Cr     4  24   2  p  1/2     -40.768310
          Cr     4  24   2  p  3/2     -40.134481     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488531     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458062
          Cr     4  24   3  p  3/2      -2.381209     6    18    core     -

          Al     5  13   1  s  1/2    -109.409604     2     2    core     -
          Al     5  13   2  s  1/2      -6.755531     2     4    core     -
          Al     5  13   2  p  1/2      -4.000076
          Al     5  13   2  p  3/2      -3.967703     6    10    core     -

          Ti     6  22   1  s  1/2    -355.663397     2     2    core     -
          Ti     6  22   2  s  1/2     -38.165802     2     4    core     -
          Ti     6  22   2  p  1/2     -31.722754
          Ti     6  22   2  p  3/2     -31.299680     6    10    core     -
          Ti     6  22   3  s  1/2      -3.389547     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704149
          Ti     6  22   3  p  3/2      -1.655874     6    18    core     -

          V      7  23   1  s  1/2    -392.075159     2     2    core     -
          V      7  23   2  s  1/2     -43.019852     2     4    core     -
          V      7  23   2  p  1/2     -36.145661
          V      7  23   2  p  3/2     -35.625266     6    10    core     -
          V      7  23   3  s  1/2      -3.952064     2    12    core     -
          V      7  23   3  p  1/2      -2.094746
          V      7  23   3  p  3/2      -2.033140     6    18    core     -

          Cr     8  24   1  s  1/2    -430.264501     2     2    core     -
          Cr     8  24   2  s  1/2     -48.088734     2     4    core     -
          Cr     8  24   2  p  1/2     -40.779844
          Cr     8  24   2  p  3/2     -40.146027     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500354     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469276
          Cr     8  24   3  p  3/2      -2.392351     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.37679284      -345272.690    -0.997
   1   1s1/2  1/2  -1   2    -109.37672348       345272.811     0.997
                                                      0.121    -0.000

   1   2s1/2 -1/2  -1  12      -6.73013095       -23341.730    -1.000
   1   2s1/2  1/2  -1   3      -6.73004666        23341.723     1.000
                                                     -0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.94205985        -3545.173    -1.000
   1   2p3/2 -1/2  -2   4      -3.94202584        -1184.854    -0.330
   1   2p1/2 -1/2   1   5      -3.97432905        -6004.317     0.330
   1   2p3/2  1/2  -2   3      -3.94199189         1178.627     0.336
   1   2p1/2  1/2   1   3      -3.97436298         6010.530    -0.336
   1   2p3/2  3/2  -2   3      -3.94195801         3545.186     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.114
                                      (S)             0.114
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63691025     -1761366.829    -0.992
   2   1s1/2  1/2  -1   2    -355.63689049      1761366.836     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.13667225      -154149.595    -0.999
   2   2s1/2  1/2  -1   3     -38.13648529       154150.514     0.999
                                                      0.919    -0.000

   2   2p3/2 -3/2  -2  10     -31.27080050       -25851.199    -0.998
   2   2p3/2 -1/2  -2   3     -31.27074932        -8619.714    -0.332
   2   2p1/2 -1/2   1   5     -31.69378772       -45073.905     0.332
   2   2p3/2  1/2  -2   3     -31.27069815         8614.474     0.333
   2   2p1/2  1/2   1   3     -31.69383803        45078.986    -0.332
   2   2p3/2  3/2  -2   3     -31.27064699        25851.355     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36742747       -21224.147    -1.000
   2   3s1/2  1/2  -1   3      -3.36688944        21224.023     1.000
                                                     -0.124     0.000

   2   3p3/2 -3/2  -2  14      -1.63567872        -2966.444    -1.000
   2   3p3/2 -1/2  -2   4      -1.63549902         -998.225    -0.323
   2   3p1/2 -1/2   1   5      -1.68342213        -5177.912     0.323
   2   3p3/2  1/2  -2   3      -1.63532066          979.695     0.343
   2   3p1/2  1/2   1   3      -1.68360068         5196.463    -0.343
   2   3p3/2  3/2  -2   3      -1.63514361         2966.419     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.795
                                      (S)             0.802
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000466

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05357423     -2023746.727    -0.991
   3   1s1/2  1/2  -1   2    -392.05354557      2023746.829     0.991
                                                      0.102    -0.000

   3   2s1/2 -1/2  -1   7     -42.99643730      -180183.347    -0.998
   3   2s1/2  1/2  -1   3     -42.99587411       180186.302     0.998
                                                      2.955    -0.000

   3   2p3/2 -3/2  -2   9     -35.60203309       -30282.036    -0.998
   3   2p3/2 -1/2  -2   3     -35.60188234       -10101.453    -0.332
   3   2p1/2 -1/2   1   5     -36.12214418       -53017.129     0.331
   3   2p3/2  1/2  -2   3     -35.60173167        10086.756     0.333
   3   2p1/2  1/2   1   3     -36.12229195        53031.321    -0.333
   3   2p3/2  3/2  -2   3     -35.60158108        30282.535     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93257001       -25401.789    -1.000
   3   3s1/2  1/2  -1   3      -3.93109155        25401.012     1.000
                                                     -0.776     0.000

   3   3p3/2 -3/2  -2  14      -2.01495212        -3601.503    -1.000
   3   3p3/2 -1/2  -2   4      -2.01445876        -1225.292    -0.312
   3   3p1/2 -1/2   1   5      -2.07545728        -6301.148     0.312
   3   3p3/2  1/2  -2   3      -2.01397326         1177.311     0.354
   3   3p1/2  1/2   1   3      -2.07594388         6349.293    -0.354
   3   3p3/2  3/2  -2   3      -2.01349527         3601.332     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.268
                                      (S)             2.280
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000507

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25359951     -2312188.476    -0.990
   4   1s1/2  1/2  -1   2    -430.25366872      2312186.531     0.990
                                                     -1.945     0.000

   4   2s1/2 -1/2  -1   7     -48.07145396      -209195.532    -0.998
   4   2s1/2  1/2  -1   3     -48.08263572       209133.474     0.998
                                                    -62.059     0.000

   4   2p3/2 -3/2  -2   9     -40.13009759       -35203.630    -0.998
   4   2p3/2 -1/2  -2   4     -40.13299404       -11599.478    -0.345
   4   2p1/2 -1/2   1   5     -40.76976558       -62031.707     0.344
   4   2p3/2  1/2  -2   3     -40.13591646        11871.649     0.320
   4   2p1/2  1/2   1   3     -40.76690756        61770.178    -0.319
   4   2p3/2  3/2  -2   3     -40.13886555        35193.148     0.998
                                                      0.158     0.000

   4   3s1/2 -1/2  -1  11      -4.47527984       -29971.111    -1.000
   4   3s1/2  1/2  -1   3      -4.50178277        29996.499     1.000
                                                     25.388    -0.000

   4   3p3/2 -3/2  -2  13      -2.36830608        -4289.327    -1.000
   4   3p3/2 -1/2  -2   4      -2.37520418        -1197.305    -0.579
   4   3p1/2 -1/2   1   5      -2.46408597        -7812.545     0.579
   4   3p3/2  1/2  -2   4      -2.38339851         2039.055    -0.003
   4   3p1/2  1/2   1   4      -2.45585475         6965.060     0.003
   4   3p3/2  3/2  -2   3      -2.39411238         4295.083     1.000
                                                      0.021    -0.000

  ---------------------------------------------------------
                                                    -38.437
                                      (S)           -38.616
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002971

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40963756      -345276.801    -0.997
   5   1s1/2  1/2  -1   2    -109.40957089       345276.898     0.997
                                                      0.096    -0.000

   5   2s1/2 -1/2  -1  12      -6.75557038       -23357.016    -1.000
   5   2s1/2  1/2  -1   3      -6.75549066        23357.007     1.000
                                                     -0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.96775077        -3548.808    -1.000
   5   2p3/2 -1/2  -2   4      -3.96771881        -1185.875    -0.331
   5   2p1/2 -1/2   1   5      -4.00005970        -6010.604     0.330
   5   2p3/2  1/2  -2   3      -3.96768692         1180.026     0.336
   5   2p1/2  1/2   1   3      -4.00009158         6016.441    -0.336
   5   2p3/2  3/2  -2   3      -3.96765509         3548.820     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.088
                                      (S)             0.088
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.66340716     -1761363.577    -0.992
   6   1s1/2  1/2  -1   2    -355.66338722      1761363.621     0.992
                                                      0.044    -0.000

   6   2s1/2 -1/2  -1   8     -38.16597402      -154147.334    -0.999
   6   2s1/2  1/2  -1   3     -38.16563078       154149.103     0.999
                                                      1.769    -0.000

   6   2p3/2 -3/2  -2  10     -31.29981904       -25850.377    -0.998
   6   2p3/2 -1/2  -2   3     -31.29972642        -8621.586    -0.332
   6   2p1/2 -1/2   1   5     -31.72270906       -45070.522     0.331
   6   2p3/2  1/2  -2   3     -31.29963384         8612.108     0.333
   6   2p1/2  1/2   1   3     -31.72279998        45079.697    -0.333
   6   2p3/2  3/2  -2   3     -31.29954130        25850.678     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.39005197       -21262.450    -1.000
   6   3s1/2  1/2  -1   3      -3.38904301        21262.289     1.000
                                                     -0.160     0.000

   6   3p3/2 -3/2  -2  14      -1.65637605        -2975.260    -1.000
   6   3p3/2 -1/2  -2   4      -1.65603681        -1009.638    -0.315
   6   3p1/2 -1/2   1   5      -1.70398627        -5184.450     0.314
   6   3p3/2  1/2  -2   3      -1.65570231          974.905     0.352
   6   3p1/2  1/2   1   3      -1.70432108         5219.216    -0.351
   6   3p3/2  3/2  -2   3      -1.65537236         2975.220     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.641
                                      (S)             1.653
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000735

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.07517267     -2023744.515    -0.991
   7   1s1/2  1/2  -1   2    -392.07514469      2023744.652     0.991
                                                      0.137    -0.000

   7   2s1/2 -1/2  -1   7     -43.02023522      -180179.943    -0.998
   7   2s1/2  1/2  -1   3     -43.01946824       180184.021     0.998
                                                      4.077    -0.000

   7   2p3/2 -3/2  -2   9     -35.62557163       -30281.141    -0.998
   7   2p3/2 -1/2  -2   3     -35.62536742       -10103.798    -0.332
   7   2p1/2 -1/2   1   5     -36.14556073       -53013.207     0.331
   7   2p3/2  1/2  -2   3     -35.62516337        10083.894     0.334
   7   2p1/2  1/2   1   3     -36.14576077        53032.413    -0.333
   7   2p3/2  3/2  -2   3     -35.62495947        30281.830     0.998
                                                     -0.009    -0.000

   7   3s1/2 -1/2  -1  10      -3.95306664       -25429.565    -1.000
   7   3s1/2  1/2  -1   3      -3.95106047        25428.455     1.000
                                                     -1.110     0.000

   7   3p3/2 -3/2  -2  14      -2.03412701        -3608.274    -1.000
   7   3p3/2 -1/2  -2   4      -2.03345504        -1236.720    -0.304
   7   3p1/2 -1/2   1   5      -2.09443040        -6303.360     0.304
   7   3p3/2  1/2  -2   4      -2.03279760         1171.744     0.361
   7   3p1/2  1/2   1   4      -2.09508946         6368.581    -0.361
   7   3p3/2  3/2  -2   3      -2.03215377         3608.021     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.088
                                      (S)             3.104
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000552

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26445662     -2312188.674    -0.990
   8   1s1/2  1/2  -1   2    -430.26454608      2312186.417     0.990
                                                     -2.257     0.000

   8   2s1/2 -1/2  -1   7     -48.08230791      -209197.213    -0.998
   8   2s1/2  1/2  -1   3     -48.09516043       209125.991     0.998
                                                    -71.222     0.000

   8   2p3/2 -3/2  -2   9     -40.14098663       -35203.828    -0.998
   8   2p3/2 -1/2  -2   4     -40.14431266       -11579.778    -0.346
   8   2p1/2 -1/2   1   5     -40.78152306       -62049.432     0.345
   8   2p3/2  1/2  -2   3     -40.14767295        11892.747     0.319
   8   2p1/2  1/2   1   3     -40.77823668        61748.675    -0.318
   8   2p3/2  3/2  -2   3     -40.15106858        35191.797     0.998
                                                      0.182     0.000

   8   3s1/2 -1/2  -1  11      -4.48514599       -29980.914    -1.000
   8   3s1/2  1/2  -1   3      -4.51556315        30009.959     1.000
                                                     29.045    -0.000

   8   3p3/2 -3/2  -2  13      -2.37753825        -4292.185    -1.000
   8   3p3/2 -1/2  -2   4      -2.38521456        -1186.811    -0.606
   8   3p1/2 -1/2   1   5      -2.47643524        -7830.023     0.606
   8   3p3/2  1/2  -2   4      -2.39448586         2160.925    -0.056
   8   3p1/2  1/2   1   4      -2.46712189         6849.350     0.056
   8   3p3/2  3/2  -2   3      -2.40716519         4298.758     1.000
                                                      0.016    -0.000

  ---------------------------------------------------------
                                                    -44.236
                                      (S)           -44.433
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002809


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324481208
                  INT       -0.0324481208     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007328693
                  INT       -0.0007328693     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000108972
                  INT        0.0000108972     RAT   1.0000000000
 IT   2  charge   DNS       -0.0242054978
                  INT       -0.0242054978     RAT   1.0000000000
 IT   2  spin     DNS        0.0000443444
                  INT        0.0000443444     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003502037
                  INT       -0.0003502037     RAT   1.0000000000
 IT   3  charge   DNS        0.0008262470
                  INT        0.0008262470     RAT   1.0000000000
 IT   3  spin     DNS       -0.0029168432
                  INT       -0.0029168432     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001216962
                  INT       -0.0001216962     RAT   1.0000000000
 IT   4  charge   DNS        0.0140963940
                  INT        0.0140963940     RAT   1.0000000000
 IT   4  spin     DNS       -0.0030709955
                  INT       -0.0030709955     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001414641
                  INT        0.0001414641     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329845290
                  INT       -0.0329845290     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004691637
                  INT       -0.0004691637     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000169903
                  INT       -0.0000169903     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499851196
                  INT       -0.0499851196     RAT   1.0000000000
 IT   6  spin     DNS       -0.0029453249
                  INT       -0.0029453249     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001008337
                  INT       -0.0001008337     RAT   1.0000000000
 IT   7  charge   DNS       -0.0437129503
                  INT       -0.0437129503     RAT   1.0000000000
 IT   7  spin     DNS       -0.0053044575
                  INT       -0.0053044575     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000557884
                  INT       -0.0000557884     RAT   1.0000000000
 IT   8  charge   DNS       -0.0280669832
                  INT       -0.0280669832     RAT   1.0000000000
 IT   8  spin     DNS        0.0028553210
                  INT        0.0028553210     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005672741
                  INT       -0.0005672741     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0016893907
 <SCF>:     TOTDOSEF    30.3192508653  TOTDOSEFX   30.3192508653

 <CHRDNS>:  TOTNOS       9.0016893907  DQ           0.0016893907
 <CHRDNS>:  TOTDOS      30.3192508653  TOTDOSX     30.3192508653


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00168939 els.
 E_F CORRECTION     -0.00005572
 NEW FERMI ENERGY    0.70082041


  33 E= 0.7008 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1279   1.0462    0.0006  -0.0017  -0.00000  0.00000    -4.65 s      0.11
  p    1.5549   1.5250   -0.0518  -0.0070   0.00129 -0.00000     0.03 ns     0.00
  d    1.4760   0.3212    0.0045   0.0014  -0.00451 -0.00006    -0.02 cor    0.11
  f    0.3705   0.0597   -0.0049   0.0006  -0.00101  0.00002   -0.01
 sum   3.5291   2.9520   -0.0515  -0.0068  -0.00424 -0.00003    -4.64 v+c   -4.53
 E_band         1.28689312 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1638   0.5649   -0.0034  -0.0019   0.00000  0.00000    -9.12 s      0.80
  p    2.6471   0.6656   -0.2056  -0.0004   0.00141 -0.00007    -0.09 ns    -0.01
  d   17.1740   2.6005   -0.6836  -0.0159   0.03782 -0.00135    -0.23 cor    0.80
  f    0.3802   0.0668   -0.0054   0.0005  -0.00081  0.00003   -0.01
 sum  20.3651   3.8977   -0.8980  -0.0176   0.03841 -0.00140    -9.44 v+c   -8.65
 E_band         2.22393942 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1589   0.6077   -0.0028  -0.0021   0.00000  0.00000   -10.25 s      2.28
  p    2.4584   0.7317   -0.1843  -0.0018   0.00170 -0.00006    -0.05 ns    -0.01
  d   17.6794   3.5931   -0.5825  -0.0419   0.05806 -0.00026     0.06 cor    2.27
  f    0.3667   0.0635   -0.0052   0.0005  -0.00083  0.00003   -0.01
 sum  20.6634   4.9961   -0.7748  -0.0452   0.05893 -0.00030   -10.24 v+c   -7.97
 E_band         2.87815784 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1584   0.6413   -0.0035   0.0021   0.00000 -0.00000    14.83 s    -38.62
  p    2.3888   0.7742   -0.1898   0.0046   0.00202 -0.00011    -0.17 ns     0.18
  d   16.4120   4.5957   -1.6861   0.2445   0.14257 -0.00253    -1.95 cor  -38.44
  f    0.3538   0.0607   -0.0040   0.0007  -0.00077  0.00003   -0.01
 sum  19.3130   6.0718   -1.8834   0.2519   0.14381 -0.00261    12.70 v+c  -25.74
 E_band         3.50953999 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2384   1.0402    0.0063  -0.0019  -0.00000  0.00000    -5.19 s      0.09
  p    1.4761   1.5431   -0.0398  -0.0065   0.00074  0.00000     0.03 ns     0.00
  d    1.9203   0.3707   -0.0790   0.0022  -0.00687 -0.00017    -0.02 cor    0.09
  f    0.3394   0.0627   -0.0174   0.0007  -0.00153  0.00000   -0.01
 sum   3.9742   3.0167   -0.1298  -0.0055  -0.00766 -0.00017    -5.20 v+c   -5.11
 E_band         1.27120148 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2160   0.5534   -0.0008  -0.0016   0.00000  0.00000    -7.93 s      1.65
  p    2.0644   0.7273   -0.1403  -0.0012   0.00112 -0.00003    -0.02 ns    -0.01
  d   11.9600   2.5994   -0.3841  -0.0281   0.01517 -0.00067    -0.06 cor    1.64
  f    0.3702   0.0688   -0.0186   0.0007  -0.00161  0.00000   -0.01
 sum  14.6106   3.9489   -0.5438  -0.0303   0.01468 -0.00070    -8.03 v+c   -6.39
 E_band         2.17530190 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2184   0.5935   -0.0002  -0.0019   0.00000  0.00000    -9.25 s      3.10
  p    1.9675   0.7850   -0.1264  -0.0021   0.00110 -0.00002    -0.00 ns    -0.02
  d   16.8208   3.5855   -0.2040  -0.0550   0.01096 -0.00011     0.14 cor    3.09
  f    0.3551   0.0657   -0.0180   0.0007  -0.00155  0.00000   -0.01
 sum  19.3619   5.0296   -0.3486  -0.0584   0.01051 -0.00013    -9.12 v+c   -6.03
 E_band         2.81426393 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7008 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2241   0.6226   -0.0005   0.0030  -0.00000 -0.00000    18.65 s    -44.43
  p    1.9504   0.8180   -0.1325   0.0052   0.00130 -0.00008    -0.14 ns     0.20
  d   21.3872   4.5940    0.4560   0.3604   0.14472 -0.00575    -3.73 cor  -44.24
  f    0.3411   0.0628   -0.0164   0.0008  -0.00148  0.00000   -0.01
 sum  23.9028   6.0974    0.3066   0.3695   0.14453 -0.00582    14.77 v+c  -29.47
 E_band         3.45738116 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.3193   9.0000             0.1095           -0.00259
 E_band         4.89790279 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.951991435786868     
 <SCF>:   QEL    21.897703059280207     
 <SCF>:   QEL    22.996122904567436     
 <SCF>:   QEL    24.071842919957735     
 <SCF>:   QEL    13.016689896948026     
 <SCF>:   QEL    21.948850363184274     
 <SCF>:   QEL    23.029618661042672     
 <SCF>:   QEL    24.097396272232455     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95199  -0.04801  -0.00000    1  -0.01152   0.00807
       2   721  22  21.89770  -0.10230   0.00000    1  -0.01152   0.00807
       3   721  23  22.99612  -0.00388  -0.00000    1  -0.01152   0.00807
       4   721  24  24.07184   0.07184   0.00000    1  -0.01152   0.00807
       5   721  13  13.01669   0.01669  -0.00000    2   0.01152  -0.00807
       6   721  22  21.94885  -0.05115  -0.00000    2   0.01152  -0.00807
       7   721  23  23.02962   0.02962  -0.00000    2   0.01152  -0.00807
       8   721  24  24.09740   0.09740   0.00000    2   0.01152  -0.00807

     total energy       -3090.30161655

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751241
 *******************************************************************************

     rms-error for type  1:  V =  1.8147D-01     B =  9.9797D-04
     rms-error for type  2:  V =  6.2055D-02     B =  1.8153D-03
     rms-error for type  3:  V =  1.1782D-01     B =  3.8060D-03
     rms-error for type  4:  V =  9.9902D-02     B =  2.5999D-02
     rms-error for type  5:  V =  4.1891D-02     B =  8.8299D-04
     rms-error for type  6:  V =  1.0915D-01     B =  2.9687D-03
     rms-error for type  7:  V =  2.6374D-02     B =  4.8299D-03
     rms-error for type  8:  V =  1.6012D-01     B =  1.7901D-02
     iter.  12     average:  V =  1.8147D-01     B =  2.5999D-02

     execution time for last iteration        13.678 sec


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


 *******************************************************************************
  12 ERR 0.181E+00 0.260E-01 EF  0.70082 -0.00006 D  30.319 M   0.1095  -0.0026
     ETOT      -3090.30161655    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.637

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.380071     2     2    core     -
          Al     1  13   2  s  1/2      -6.733865     2     4    core     -
          Al     1  13   2  p  1/2      -3.978046
          Al     1  13   2  p  3/2      -3.945709     6    10    core     -

          Ti     2  22   1  s  1/2    -355.638821     2     2    core     -
          Ti     2  22   2  s  1/2     -38.139297     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696447
          Ti     2  22   2  p  3/2     -31.273362     6    10    core     -
          Ti     2  22   3  s  1/2      -3.369085     2    12    core     -
          Ti     2  22   3  p  1/2      -1.685281
          Ti     2  22   3  p  3/2      -1.637166     6    18    core     -

          V      3  23   1  s  1/2    -392.054557     2     2    core     -
          V      3  23   2  s  1/2     -42.998202     2     4    core     -
          V      3  23   2  p  1/2     -36.124145
          V      3  23   2  p  3/2     -35.603742     6    10    core     -
          V      3  23   3  s  1/2      -3.933358     2    12    core     -
          V      3  23   3  p  1/2      -2.077089
          V      3  23   3  p  3/2      -2.015604     6    18    core     -

          Cr     4  24   1  s  1/2    -430.250500     2     2    core     -
          Cr     4  24   2  s  1/2     -48.076476     2     4    core     -
          Cr     4  24   2  p  1/2     -40.767412
          Cr     4  24   2  p  3/2     -40.133608     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489640     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459086
          Cr     4  24   3  p  3/2      -2.382229     6    18    core     -

          Al     5  13   1  s  1/2    -109.412466     2     2    core     -
          Al     5  13   2  s  1/2      -6.759100     2     4    core     -
          Al     5  13   2  p  1/2      -4.003554
          Al     5  13   2  p  3/2      -3.971182     6    10    core     -

          Ti     6  22   1  s  1/2    -355.663928     2     2    core     -
          Ti     6  22   2  s  1/2     -38.167235     2     4    core     -
          Ti     6  22   2  p  1/2     -31.724082
          Ti     6  22   2  p  3/2     -31.301014     6    10    core     -
          Ti     6  22   3  s  1/2      -3.390805     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705313
          Ti     6  22   3  p  3/2      -1.657029     6    18    core     -

          V      7  23   1  s  1/2    -392.075241     2     2    core     -
          V      7  23   2  s  1/2     -43.021004     2     4    core     -
          V      7  23   2  p  1/2     -36.146683
          V      7  23   2  p  3/2     -35.626297     6    10    core     -
          V      7  23   3  s  1/2      -3.953251     2    12    core     -
          V      7  23   3  p  1/2      -2.095854
          V      7  23   3  p  3/2      -2.034241     6    18    core     -

          Cr     8  24   1  s  1/2    -430.260787     2     2    core     -
          Cr     8  24   2  s  1/2     -48.087542     2     4    core     -
          Cr     8  24   2  p  1/2     -40.778321
          Cr     8  24   2  p  3/2     -40.144529     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501263     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470139
          Cr     8  24   3  p  3/2      -2.393217     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38010695      -345272.751    -0.997
   1   1s1/2  1/2  -1   2    -109.38003523       345272.876     0.997
                                                      0.125    -0.000

   1   2s1/2 -1/2  -1  12      -6.73390852       -23342.201    -1.000
   1   2s1/2  1/2  -1   3      -6.73382141        23342.194     1.000
                                                     -0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.94576142        -3545.259    -1.000
   1   2p3/2 -1/2  -2   4      -3.94572625        -1184.989    -0.330
   1   2p1/2 -1/2   1   5      -3.97802899        -6004.351     0.330
   1   2p3/2  1/2  -2   3      -3.94569115         1178.552     0.336
   1   2p1/2  1/2   1   3      -3.97806407         6010.775    -0.336
   1   2p3/2  3/2  -2   3      -3.94565613         3545.273     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.119
                                      (S)             0.118
  *********************************************************


          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    -355.63883142     -1761365.815    -0.992
   2   1s1/2  1/2  -1   2    -355.63881151      1761365.820     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13939545      -154148.842    -0.999
   2   2s1/2  1/2  -1   3     -38.13919768       154149.818     0.999
                                                      0.977    -0.000

   2   2p3/2 -3/2  -2  10     -31.27344321       -25850.948    -0.998
   2   2p3/2 -1/2  -2   3     -31.27338919        -8619.777    -0.332
   2   2p1/2 -1/2   1   5     -31.69642002       -45073.330     0.332
   2   2p3/2  1/2  -2   3     -31.27333518         8614.247     0.333
   2   2p1/2  1/2   1   3     -31.69647312        45078.692    -0.332
   2   2p3/2  3/2  -2   3     -31.27328119        25851.114     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36937005       -21228.340    -1.000
   2   3s1/2  1/2  -1   3      -3.36880031        21228.211     1.000
                                                     -0.128     0.000

   2   3p3/2 -3/2  -2  14      -1.63744903        -2967.410    -1.000
   2   3p3/2 -1/2  -2   4      -1.63725867         -999.110    -0.323
   2   3p1/2 -1/2   1   5      -1.68518782        -5178.998     0.323
   2   3p3/2  1/2  -2   3      -1.63706982          979.490     0.344
   2   3p1/2  1/2   1   3      -1.68537687         5198.639    -0.343
   2   3p3/2  3/2  -2   3      -1.63688243         2967.384     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.847
                                      (S)             0.854
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000490

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05457116     -2023745.362    -0.991
   3   1s1/2  1/2  -1   2    -392.05454192      2023745.467     0.991
                                                      0.105    -0.000

   3   2s1/2 -1/2  -1   7     -42.99850029      -180181.937    -0.998
   3   2s1/2  1/2  -1   3     -42.99790280       180185.078     0.998
                                                      3.141    -0.000

   3   2p3/2 -3/2  -2   9     -35.60398129       -30281.637    -0.998
   3   2p3/2 -1/2  -2   3     -35.60382149       -10101.767    -0.332
   3   2p1/2 -1/2   1   5     -36.12406677       -53016.028     0.331
   3   2p3/2  1/2  -2   3     -35.60366179        10086.188     0.334
   3   2p1/2  1/2   1   3     -36.12422340        53031.069    -0.333
   3   2p3/2  3/2  -2   3     -35.60350218        30282.167     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93414188       -25405.742    -1.000
   3   3s1/2  1/2  -1   3      -3.93257452        25404.912     1.000
                                                     -0.830     0.000

   3   3p3/2 -3/2  -2  14      -2.01637619        -3602.420    -1.000
   3   3p3/2 -1/2  -2   4      -2.01585278        -1227.135    -0.311
   3   3p1/2 -1/2   1   5      -2.07683987        -6301.158     0.310
   3   3p3/2  1/2  -2   4      -2.01533823         1176.279     0.355
   3   3p1/2  1/2   1   4      -2.07735561         6352.190    -0.355
   3   3p3/2  3/2  -2   3      -2.01483208         3602.237     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.403
                                      (S)             2.416
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000534

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25046939     -2312184.845    -0.990
   4   1s1/2  1/2  -1   2    -430.25053130      2312182.962     0.990
                                                     -1.883     0.000

   4   2s1/2 -1/2  -1   7     -48.07102025      -209189.347    -0.998
   4   2s1/2  1/2  -1   3     -48.08193335       209128.726     0.998
                                                    -60.620     0.000

   4   2p3/2 -3/2  -2   9     -40.12933100       -35202.263    -0.998
   4   2p3/2 -1/2  -2   4     -40.13215772       -11602.237    -0.344
   4   2p1/2 -1/2   1   5     -40.76883138       -62026.481     0.343
   4   2p3/2  1/2  -2   3     -40.13500916        11867.795     0.321
   4   2p1/2  1/2   1   3     -40.76604285        61771.317    -0.320
   4   2p3/2  3/2  -2   3     -40.13788599        35192.024     0.998
                                                      0.155     0.000

   4   3s1/2 -1/2  -1  11      -4.47671512       -29971.673    -1.000
   4   3s1/2  1/2  -1   3      -4.50256553        29996.613     1.000
                                                     24.939    -0.000

   4   3p3/2 -3/2  -2  13      -2.36964589        -4289.612    -1.000
   4   3p3/2 -1/2  -2   4      -2.37640873        -1199.741    -0.574
   4   3p1/2 -1/2   1   5      -2.46492460        -7810.494     0.574
   4   3p3/2  1/2  -2   4      -2.38441825         2019.467     0.006
   4   3p1/2  1/2   1   4      -2.45687887         6985.135    -0.005
   4   3p3/2  3/2  -2   3      -2.39481227         4295.264     1.000
                                                      0.019    -0.000

  ---------------------------------------------------------
                                                    -37.391
                                      (S)           -37.565
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002889

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41250032      -345276.738    -0.997
   5   1s1/2  1/2  -1   2    -109.41243131       345276.839     0.997
                                                      0.100    -0.000

   5   2s1/2 -1/2  -1  12      -6.75914168       -23357.095    -1.000
   5   2s1/2  1/2  -1   3      -6.75905921        23357.087     1.000
                                                     -0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97123152        -3548.803    -1.000
   5   2p3/2 -1/2  -2   4      -3.97119845        -1185.976    -0.330
   5   2p1/2 -1/2   1   5      -4.00353801        -6010.488     0.330
   5   2p3/2  1/2  -2   3      -3.97116544         1179.923     0.336
   5   2p1/2  1/2   1   3      -4.00357100         6016.529    -0.336
   5   2p3/2  3/2  -2   3      -3.97113250         3548.816     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.66393768     -1761362.553    -0.992
   6   1s1/2  1/2  -1   2    -355.66391743      1761362.597     0.992
                                                      0.045    -0.000

   6   2s1/2 -1/2  -1   8     -38.16741497      -154146.061    -0.999
   6   2s1/2  1/2  -1   3     -38.16705441       154147.924     0.999
                                                      1.862    -0.000

   6   2p3/2 -3/2  -2  10     -31.30115983       -25850.033    -0.998
   6   2p3/2 -1/2  -2   3     -31.30106262        -8621.710    -0.332
   6   2p1/2 -1/2   1   5     -31.72403441       -45069.707     0.331
   6   2p3/2  1/2  -2   3     -31.30096545         8611.761     0.333
   6   2p1/2  1/2   1   3     -31.72412983        45079.336    -0.333
   6   2p3/2  3/2  -2   3     -31.30086833        25850.349     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.39133458       -21264.657    -1.000
   6   3s1/2  1/2  -1   3      -3.39027511        21264.485     1.000
                                                     -0.171     0.000

   6   3p3/2 -3/2  -2  15      -1.65755627        -2975.789    -1.000
   6   3p3/2 -1/2  -2   4      -1.65719986        -1010.735    -0.314
   6   3p1/2 -1/2   1   5      -1.70514236        -5184.425     0.313
   6   3p3/2  1/2  -2   3      -1.65684868          974.267     0.352
   6   3p1/2  1/2   1   3      -1.70549387         5220.927    -0.352
   6   3p3/2  3/2  -2   3      -1.65650249         2975.745     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.723
                                      (S)             1.736
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000768

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.07525523     -2023743.242    -0.991
   7   1s1/2  1/2  -1   2    -392.07522659      2023743.385     0.991
                                                      0.143    -0.000

   7   2s1/2 -1/2  -1   7     -43.02140987      -180178.145    -0.998
   7   2s1/2  1/2  -1   3     -43.02059808       180182.465     0.998
                                                      4.320    -0.000

   7   2p3/2 -3/2  -2   9     -35.62662048       -30280.682    -0.998
   7   2p3/2 -1/2  -2   3     -35.62640444       -10104.229    -0.332
   7   2p1/2 -1/2   1   5     -36.14657751       -53011.882     0.331
   7   2p3/2  1/2  -2   3     -35.62618858        10083.174     0.334
   7   2p1/2  1/2   1   3     -36.14678912        53032.198    -0.333
   7   2p3/2  3/2  -2   3     -35.62597289        30281.412     0.998
                                                     -0.009    -0.000

   7   3s1/2 -1/2  -1  10      -3.95431139       -25431.523    -1.000
   7   3s1/2  1/2  -1   3      -3.95218978        25430.339     1.000
                                                     -1.185     0.000

   7   3p3/2 -3/2  -2  14      -2.03528399        -3608.756    -1.000
   7   3p3/2 -1/2  -2   4      -2.03457263        -1238.921    -0.303
   7   3p1/2 -1/2   1   5      -2.09552173        -6302.111     0.302
   7   3p3/2  1/2  -2   4      -2.03387753         1170.216     0.363
   7   3p1/2  1/2   1   4      -2.09621855         6371.078    -0.363
   7   3p3/2  3/2  -2   3      -2.03319762         3608.486     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.262
                                      (S)             3.279
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000581

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26074536     -2312185.222    -0.990
   8   1s1/2  1/2  -1   2    -430.26082862      2312183.006     0.990
                                                     -2.216     0.000

   8   2s1/2 -1/2  -1   7     -48.08118811      -209191.181    -0.998
   8   2s1/2  1/2  -1   3     -48.09389741       209120.705     0.998
                                                    -70.476     0.000

   8   2p3/2 -3/2  -2   9     -40.13954583       -35202.500    -0.998
   8   2p3/2 -1/2  -2   4     -40.14283448       -11581.051    -0.346
   8   2p1/2 -1/2   1   5     -40.77998015       -62045.595     0.345
   8   2p3/2  1/2  -2   3     -40.14615662        11890.466     0.319
   8   2p1/2  1/2   1   3     -40.77673114        61748.265    -0.318
   8   2p3/2  3/2  -2   3     -40.14951330        35190.595     0.998
                                                      0.180     0.000

   8   3s1/2 -1/2  -1  11      -4.48623400       -29979.578    -1.000
   8   3s1/2  1/2  -1   3      -4.51629153        30008.469     1.000
                                                     28.891    -0.000

   8   3p3/2 -3/2  -2  13      -2.37858221        -4292.053    -1.000
   8   3p3/2 -1/2  -2   4      -2.38618837        -1187.648    -0.604
   8   3p1/2 -1/2   1   5      -2.47719085        -7828.816     0.604
   8   3p3/2  1/2  -2   4      -2.39536158         2149.369    -0.051
   8   3p1/2  1/2   1   4      -2.46797584         6860.573     0.051
   8   3p3/2  3/2  -2   3      -2.40785390         4298.590     1.000
                                                      0.014    -0.000

  ---------------------------------------------------------
                                                    -43.606
                                      (S)           -43.801
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002767


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0325782128
                  INT       -0.0325782128     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007238989
                  INT       -0.0007238989     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000105948
                  INT        0.0000105948     RAT   1.0000000000
 IT   2  charge   DNS       -0.0233606287
                  INT       -0.0233606287     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001149860
                  INT       -0.0001149860     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003391640
                  INT       -0.0003391640     RAT   1.0000000000
 IT   3  charge   DNS        0.0010364932
                  INT        0.0010364932     RAT   1.0000000000
 IT   3  spin     DNS       -0.0030351649
                  INT       -0.0030351649     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001085526
                  INT       -0.0001085526     RAT   1.0000000000
 IT   4  charge   DNS        0.0138199591
                  INT        0.0138199591     RAT   1.0000000000
 IT   4  spin     DNS       -0.0032536815
                  INT       -0.0032536815     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001483728
                  INT        0.0001483728     RAT   1.0000000000
 IT   5  charge   DNS       -0.0330439998
                  INT       -0.0330439998     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004733407
                  INT       -0.0004733407     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000177709
                  INT       -0.0000177709     RAT   1.0000000000
 IT   6  charge   DNS       -0.0501603899
                  INT       -0.0501603899     RAT   1.0000000000
 IT   6  spin     DNS       -0.0029675312
                  INT       -0.0029675312     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000979267
                  INT       -0.0000979267     RAT   1.0000000000
 IT   7  charge   DNS       -0.0440283337
                  INT       -0.0440283337     RAT   1.0000000000
 IT   7  spin     DNS       -0.0052680493
                  INT       -0.0052680493     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000554202
                  INT       -0.0000554202     RAT   1.0000000000
 IT   8  charge   DNS       -0.0284825959
                  INT       -0.0284825959     RAT   1.0000000000
 IT   8  spin     DNS        0.0028824823
                  INT        0.0028824823     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005708998
                  INT       -0.0005708998     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0205461259
 <SCF>:     TOTDOSEF    30.1694534217  TOTDOSEFX   30.1694534217

 <CHRDNS>:  TOTNOS       9.0205461259  DQ           0.0205461259
 <CHRDNS>:  TOTDOS      30.1694534217  TOTDOSX     30.1694534217


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.02054613 els.
 E_F CORRECTION     -0.00068102
 NEW FERMI ENERGY    0.70013938


  33 E= 0.7001 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1273   1.0473    0.0008  -0.0017  -0.00000  0.00000    -4.55 s      0.12
  p    1.5403   1.5266   -0.0480  -0.0069   0.00126 -0.00000     0.03 ns     0.00
  d    1.4787   0.3211    0.0067   0.0014  -0.00450 -0.00006    -0.01 cor    0.12
  f    0.3699   0.0596   -0.0043   0.0005  -0.00102  0.00002   -0.01
 sum   3.5163   2.9547   -0.0449  -0.0067  -0.00426 -0.00003    -4.54 v+c   -4.42
 E_band         1.28565314 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1627   0.5645   -0.0032  -0.0018   0.00000  0.00000    -8.96 s      0.85
  p    2.6157   0.6644   -0.1993  -0.0004   0.00143 -0.00007    -0.09 ns    -0.01
  d   17.0878   2.6064   -0.6914  -0.0162   0.04090 -0.00131    -0.22 cor    0.85
  f    0.3791   0.0667   -0.0048   0.0005  -0.00082  0.00003   -0.01
 sum  20.2454   3.9020   -0.8986  -0.0180   0.04151 -0.00136    -9.27 v+c   -8.43
 E_band         2.22453397 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1580   0.6071   -0.0026  -0.0021   0.00000  0.00000   -10.14 s      2.42
  p    2.4307   0.7299   -0.1780  -0.0018   0.00169 -0.00006    -0.05 ns    -0.01
  d   17.5118   3.5960   -0.5651  -0.0425   0.05800 -0.00023     0.08 cor    2.40
  f    0.3656   0.0634   -0.0046   0.0005  -0.00084  0.00003   -0.01
 sum  20.4661   4.9964   -0.7502  -0.0458   0.05885 -0.00026   -10.12 v+c   -7.71
 E_band         2.87599717 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1576   0.6405   -0.0033   0.0021   0.00000 -0.00000    14.33 s    -37.56
  p    2.3632   0.7719   -0.1829   0.0044   0.00200 -0.00011    -0.17 ns     0.17
  d   16.2675   4.5954   -1.6122   0.2385   0.13878 -0.00247    -1.90 cor  -37.39
  f    0.3526   0.0605   -0.0034   0.0006  -0.00078  0.00003   -0.01
 sum  19.1410   6.0684   -1.8018   0.2456   0.14000 -0.00255    12.25 v+c  -25.14
 E_band         3.50496098 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2387   1.0414    0.0066  -0.0018  -0.00000  0.00000    -5.06 s      0.09
  p    1.4642   1.5450   -0.0368  -0.0064   0.00071  0.00000     0.03 ns     0.00
  d    1.9142   0.3709   -0.0780   0.0021  -0.00669 -0.00017    -0.02 cor    0.09
  f    0.3373   0.0627   -0.0168   0.0007  -0.00151  0.00000   -0.01
 sum   3.9544   3.0200   -0.1249  -0.0054  -0.00749 -0.00017    -5.06 v+c   -4.97
 E_band         1.26994037 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2153   0.5530   -0.0004  -0.0016   0.00000  0.00000    -7.81 s      1.74
  p    2.0406   0.7262   -0.1348  -0.0012   0.00108 -0.00003    -0.02 ns    -0.01
  d   11.9251   2.6001   -0.3619  -0.0280   0.01493 -0.00065    -0.06 cor    1.72
  f    0.3676   0.0687   -0.0179   0.0007  -0.00158  0.00000   -0.01
 sum  14.5487   3.9481   -0.5151  -0.0302   0.01443 -0.00068    -7.90 v+c   -6.18
 E_band         2.17264058 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2179   0.5931    0.0002  -0.0019  -0.00000  0.00000    -9.16 s      3.28
  p    1.9459   0.7836   -0.1212  -0.0021   0.00106 -0.00002     0.00 ns    -0.02
  d   16.7986   3.5874   -0.1739  -0.0554   0.01037 -0.00008     0.15 cor    3.26
  f    0.3526   0.0656   -0.0173   0.0006  -0.00153  0.00000   -0.01
 sum  19.3150   5.0297   -0.3122  -0.0587   0.00990 -0.00010    -9.02 v+c   -5.76
 E_band         2.81161321 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2237   0.6220   -0.0001   0.0030  -0.00000 -0.00000    18.42 s    -43.80
  p    1.9298   0.8163   -0.1271   0.0051   0.00125 -0.00007    -0.14 ns     0.19
  d   21.3896   4.5937    0.5015   0.3570   0.14503 -0.00570    -3.70 cor  -43.61
  f    0.3387   0.0627   -0.0158   0.0008  -0.00146  0.00000   -0.01
 sum  23.8818   6.0947    0.3585   0.3660   0.14482 -0.00577    14.57 v+c  -29.04
 E_band         3.45269411 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.1695   9.0000             0.1069           -0.00253
 E_band         4.89271990 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.954661728459300     
 <SCF>:   QEL    21.902025704910116     
 <SCF>:   QEL    22.996431413603887     
 <SCF>:   QEL    24.068373732480424     
 <SCF>:   QEL    13.019956913556836     
 <SCF>:   QEL    21.948071746921613     
 <SCF>:   QEL    23.029709558676448     
 <SCF>:   QEL    24.094680783382145     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95466  -0.04534   0.00000    1  -0.01085   0.00760
       2   721  22  21.90203  -0.09797   0.00000    1  -0.01085   0.00760
       3   721  23  22.99643  -0.00357  -0.00000    1  -0.01085   0.00760
       4   721  24  24.06837   0.06837   0.00000    1  -0.01085   0.00760
       5   721  13  13.01996   0.01996   0.00000    2   0.01085  -0.00760
       6   721  22  21.94807  -0.05193  -0.00000    2   0.01085  -0.00760
       7   721  23  23.02971   0.02971   0.00000    2   0.01085  -0.00760
       8   721  24  24.09468   0.09468   0.00000    2   0.01085  -0.00760

     total energy       -3090.30166894

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751022
 *******************************************************************************

     rms-error for type  1:  V =  1.4433D-01     B =  8.4879D-04
     rms-error for type  2:  V =  1.0351D-01     B =  1.7720D-03
     rms-error for type  3:  V =  1.1036D-01     B =  3.6081D-03
     rms-error for type  4:  V =  4.6659D-02     B =  2.4917D-02
     rms-error for type  5:  V =  9.7497D-02     B =  7.8320D-04
     rms-error for type  6:  V =  1.0916D-01     B =  2.7244D-03
     rms-error for type  7:  V =  1.8323D-02     B =  4.5080D-03
     rms-error for type  8:  V =  1.8714D-01     B =  1.7026D-02
     iter.  13     average:  V =  1.8714D-01     B =  2.4917D-02

     execution time for last iteration        13.698 sec


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


 *******************************************************************************
  13 ERR 0.187E+00 0.249E-01 EF  0.70014 -0.00068 D  30.169 M   0.1069  -0.0025
     ETOT      -3090.30166894    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.637

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.379680     2     2    core     -
          Al     1  13   2  s  1/2      -6.733671     2     4    core     -
          Al     1  13   2  p  1/2      -3.977837
          Al     1  13   2  p  3/2      -3.945499     6    10    core     -

          Ti     2  22   1  s  1/2    -355.637405     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138106     2     4    core     -
          Ti     2  22   2  p  1/2     -31.695223
          Ti     2  22   2  p  3/2     -31.272141     6    10    core     -
          Ti     2  22   3  s  1/2      -3.368439     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684676
          Ti     2  22   3  p  3/2      -1.636566     6    18    core     -

          V      3  23   1  s  1/2    -392.052992     2     2    core     -
          V      3  23   2  s  1/2     -42.996897     2     4    core     -
          V      3  23   2  p  1/2     -36.122800
          V      3  23   2  p  3/2     -35.602399     6    10    core     -
          V      3  23   3  s  1/2      -3.932762     2    12    core     -
          V      3  23   3  p  1/2      -2.076538
          V      3  23   3  p  3/2      -2.015060     6    18    core     -

          Cr     4  24   1  s  1/2    -430.248917     2     2    core     -
          Cr     4  24   2  s  1/2     -48.075135     2     4    core     -
          Cr     4  24   2  p  1/2     -40.766029
          Cr     4  24   2  p  3/2     -40.132229     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489109     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458599
          Cr     4  24   3  p  3/2      -2.381751     6    18    core     -

          Al     5  13   1  s  1/2    -109.411187     2     2    core     -
          Al     5  13   2  s  1/2      -6.758119     2     4    core     -
          Al     5  13   2  p  1/2      -4.002552
          Al     5  13   2  p  3/2      -3.970180     6    10    core     -

          Ti     6  22   1  s  1/2    -355.662619     2     2    core     -
          Ti     6  22   2  s  1/2     -38.166105     2     4    core     -
          Ti     6  22   2  p  1/2     -31.722925
          Ti     6  22   2  p  3/2     -31.299859     6    10    core     -
          Ti     6  22   3  s  1/2      -3.390163     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704711
          Ti     6  22   3  p  3/2      -1.656432     6    18    core     -

          V      7  23   1  s  1/2    -392.073829     2     2    core     -
          V      7  23   2  s  1/2     -43.019791     2     4    core     -
          V      7  23   2  p  1/2     -36.145438
          V      7  23   2  p  3/2     -35.625054     6    10    core     -
          V      7  23   3  s  1/2      -3.952647     2    12    core     -
          V      7  23   3  p  1/2      -2.095293
          V      7  23   3  p  3/2      -2.033686     6    18    core     -

          Cr     8  24   1  s  1/2    -430.259503     2     2    core     -
          Cr     8  24   2  s  1/2     -48.086436     2     4    core     -
          Cr     8  24   2  p  1/2     -40.777183
          Cr     8  24   2  p  3/2     -40.143394     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500823     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469738
          Cr     8  24   3  p  3/2      -2.392824     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.37971575      -345272.667    -0.997
   1   1s1/2  1/2  -1   2    -109.37964413       345272.792     0.997
                                                      0.125    -0.000

   1   2s1/2 -1/2  -1  12      -6.73371416       -23341.974    -1.000
   1   2s1/2  1/2  -1   3      -6.73362719        23341.967     1.000
                                                     -0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.94555196        -3545.205    -1.000
   1   2p3/2 -1/2  -2   4      -3.94551685        -1184.966    -0.330
   1   2p1/2 -1/2   1   5      -3.97781910        -6004.264     0.330
   1   2p3/2  1/2  -2   3      -3.94548181         1178.539     0.336
   1   2p1/2  1/2   1   3      -3.97785412         6010.678    -0.336
   1   2p3/2  3/2  -2   3      -3.94544684         3545.219     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.118
                                      (S)             0.118
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63741512     -1761365.607    -0.992
   2   1s1/2  1/2  -1   2    -355.63739539      1761365.612     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13820551      -154148.178    -0.999
   2   2s1/2  1/2  -1   3     -38.13800636       154149.163     0.999
                                                      0.985    -0.000

   2   2p3/2 -3/2  -2  10     -31.27222244       -25850.814    -0.998
   2   2p3/2 -1/2  -2   3     -31.27216808        -8619.750    -0.332
   2   2p1/2 -1/2   1   5     -31.69519623       -45073.086     0.332
   2   2p3/2  1/2  -2   3     -31.27211374         8614.185     0.333
   2   2p1/2  1/2   1   3     -31.69524965        45078.481    -0.332
   2   2p3/2  3/2  -2   3     -31.27205941        25850.982     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36872625       -21226.908    -1.000
   2   3s1/2  1/2  -1   3      -3.36815238        21226.779     1.000
                                                     -0.129     0.000

   2   3p3/2 -3/2  -2  14      -1.63685172        -2967.101    -1.000
   2   3p3/2 -1/2  -2   4      -1.63665999         -999.080    -0.323
   2   3p1/2 -1/2   1   5      -1.68458257        -5178.391     0.322
   2   3p3/2  1/2  -2   3      -1.63646978          979.319     0.344
   2   3p1/2  1/2   1   3      -1.68477298         5198.174    -0.344
   2   3p3/2  3/2  -2   3      -1.63628105         2967.074     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.854
                                      (S)             0.861
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000493

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05300674     -2023745.128    -0.991
   3   1s1/2  1/2  -1   2    -392.05297767      2023745.233     0.991
                                                      0.105    -0.000

   3   2s1/2 -1/2  -1   7     -42.99719789      -180181.067    -0.998
   3   2s1/2  1/2  -1   3     -42.99659594       180184.233     0.998
                                                      3.166    -0.000

   3   2p3/2 -3/2  -2   9     -35.60264069       -30281.467    -0.998
   3   2p3/2 -1/2  -2   3     -35.60247974       -10101.768    -0.332
   3   2p1/2 -1/2   1   5     -36.12272078       -53015.686     0.331
   3   2p3/2  1/2  -2   3     -35.60231889        10086.077     0.334
   3   2p1/2  1/2   1   3     -36.12287853        53030.835    -0.333
   3   2p3/2  3/2  -2   3     -35.60215813        30282.002     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93355110       -25403.780    -1.000
   3   3s1/2  1/2  -1   3      -3.93197242        25402.941     1.000
                                                     -0.839     0.000

   3   3p3/2 -3/2  -2  14      -2.01583793        -3602.002    -1.000
   3   3p3/2 -1/2  -2   4      -2.01531072        -1227.190    -0.310
   3   3p1/2 -1/2   1   5      -2.07628705        -6300.239     0.310
   3   3p3/2  1/2  -2   4      -2.01479250         1175.972     0.355
   3   3p1/2  1/2   1   4      -2.07680648         6351.636    -0.355
   3   3p3/2  3/2  -2   3      -2.01428281         3601.817     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.420
                                      (S)             2.433
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000537

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.24888640     -2312184.628    -0.990
   4   1s1/2  1/2  -1   2    -430.24894800      2312182.751     0.990
                                                     -1.877     0.000

   4   2s1/2 -1/2  -1   7     -48.06969851      -209188.294    -0.998
   4   2s1/2  1/2  -1   3     -48.08057295       209127.888     0.998
                                                    -60.406     0.000

   4   2p3/2 -3/2  -2   9     -40.12796694       -35202.068    -0.998
   4   2p3/2 -1/2  -2   4     -40.13078373       -11602.630    -0.344
   4   2p1/2 -1/2   1   5     -40.76744364       -62025.744     0.343
   4   2p3/2  1/2  -2   3     -40.13362507        11867.247     0.321
   4   2p1/2  1/2   1   3     -40.76466499        61771.484    -0.320
   4   2p3/2  3/2  -2   3     -40.13649161        35191.865     0.998
                                                      0.154     0.000

   4   3s1/2 -1/2  -1  11      -4.47623167       -29969.345    -1.000
   4   3s1/2  1/2  -1   3      -4.50198711        29994.213     1.000
                                                     24.868    -0.000

   4   3p3/2 -3/2  -2  13      -2.36921478        -4289.124    -1.000
   4   3p3/2 -1/2  -2   4      -2.37595762        -1199.946    -0.573
   4   3p1/2 -1/2   1   5      -2.46441122        -7809.254     0.573
   4   3p3/2  1/2  -2   4      -2.38394003         2016.479     0.007
   4   3p1/2  1/2   1   4      -2.45639270         6987.105    -0.007
   4   3p3/2  3/2  -2   3      -2.39428799         4294.760     1.000
                                                      0.019    -0.000

  ---------------------------------------------------------
                                                    -37.241
                                      (S)           -37.414
  *********************************************************


          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    -109.41122149      -345276.598    -0.997
   5   1s1/2  1/2  -1   2    -109.41115260       345276.698     0.997
                                                      0.100    -0.000

   5   2s1/2 -1/2  -1  12      -6.75815996       -23356.694    -1.000
   5   2s1/2  1/2  -1   3      -6.75807764        23356.685     1.000
                                                     -0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97022983        -3548.707    -1.000
   5   2p3/2 -1/2  -2   4      -3.97019681        -1185.939    -0.330
   5   2p1/2 -1/2   1   5      -4.00253546        -6010.331     0.330
   5   2p3/2  1/2  -2   3      -3.97016385         1179.896     0.336
   5   2p1/2  1/2   1   3      -4.00256839         6016.362    -0.336
   5   2p3/2  3/2  -2   3      -3.97013097         3548.720     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.66262856     -1761362.401    -0.992
   6   1s1/2  1/2  -1   2    -355.66260847      1761362.446     0.992
                                                      0.044    -0.000

   6   2s1/2 -1/2  -1   8     -38.16628577      -154145.507    -0.999
   6   2s1/2  1/2  -1   3     -38.16592413       154147.376     0.999
                                                      1.869    -0.000

   6   2p3/2 -3/2  -2  10     -31.30000540       -25849.923    -0.998
   6   2p3/2 -1/2  -2   3     -31.29990793        -8621.687    -0.332
   6   2p1/2 -1/2   1   5     -31.72287751       -45069.506     0.331
   6   2p3/2  1/2  -2   3     -31.29981050         8611.711     0.333
   6   2p1/2  1/2   1   3     -31.72297319        45079.160    -0.333
   6   2p3/2  3/2  -2   3     -31.29971311        25850.240     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.39069428       -21263.309    -1.000
   6   3s1/2  1/2  -1   3      -3.38963169        21263.136     1.000
                                                     -0.173     0.000

   6   3p3/2 -3/2  -2  14      -1.65696075        -2975.494    -1.000
   6   3p3/2 -1/2  -2   4      -1.65660329        -1010.693    -0.314
   6   3p1/2 -1/2   1   5      -1.70453987        -5183.862     0.313
   6   3p3/2  1/2  -2   3      -1.65625109          974.119     0.352
   6   3p1/2  1/2   1   3      -1.70489240         5220.470    -0.352
   6   3p3/2  3/2  -2   3      -1.65590392         2975.451     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.728
                                      (S)             1.741
  *********************************************************


          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   8    -392.07384373     -2023743.081    -0.991
   7   1s1/2  1/2  -1   2    -392.07381524      2023743.224     0.991
                                                      0.143    -0.000

   7   2s1/2 -1/2  -1   7     -43.02019884      -180177.439    -0.998
   7   2s1/2  1/2  -1   3     -43.01938220       180181.787     0.998
                                                      4.348    -0.000

   7   2p3/2 -3/2  -2   9     -35.62537919       -30280.546    -0.998
   7   2p3/2 -1/2  -2   3     -35.62516190       -10104.246    -0.332
   7   2p1/2 -1/2   1   5     -36.14533127       -53011.594     0.331
   7   2p3/2  1/2  -2   3     -35.62494479        10083.069     0.334
   7   2p1/2  1/2   1   3     -36.14554410        53032.027    -0.333
   7   2p3/2  3/2  -2   3     -35.62472785        30281.282     0.998
                                                     -0.009    -0.000

   7   3s1/2 -1/2  -1  10      -3.95371405       -25429.753    -1.000
   7   3s1/2  1/2  -1   3      -3.95158023        25428.558     1.000
                                                     -1.195     0.000

   7   3p3/2 -3/2  -2  14      -2.03473521        -3608.376    -1.000
   7   3p3/2 -1/2  -2   4      -2.03401971        -1239.009    -0.302
   7   3p1/2 -1/2   1   5      -2.09495856        -6301.237     0.302
   7   3p3/2  1/2  -2   4      -2.03332067         1169.913     0.363
   7   3p1/2  1/2   1   4      -2.09565934         6370.597    -0.363
   7   3p3/2  3/2  -2   3      -2.03263699         3608.103     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.279
                                      (S)             3.296
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000584

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.25946110     -2312185.078    -0.990
   8   1s1/2  1/2  -1   2    -430.25954414      2312182.865     0.990
                                                     -2.213     0.000

   8   2s1/2 -1/2  -1   7     -48.08009120      -209190.392    -0.998
   8   2s1/2  1/2  -1   3     -48.09278243       209120.016     0.998
                                                    -70.376     0.000

   8   2p3/2 -3/2  -2   9     -40.13841788       -35202.356    -0.998
   8   2p3/2 -1/2  -2   4     -40.14170189       -11581.216    -0.346
   8   2p1/2 -1/2   1   5     -40.77884007       -62045.160     0.345
   8   2p3/2  1/2  -2   3     -40.14501930        11890.190     0.319
   8   2p1/2  1/2   1   3     -40.77559569        61748.254    -0.318
   8   2p3/2  3/2  -2   3     -40.14837115        35190.468     0.998
                                                      0.180     0.000

   8   3s1/2 -1/2  -1  11      -4.48581815       -29977.588    -1.000
   8   3s1/2  1/2  -1   3      -4.51582919        30006.458     1.000
                                                     28.870    -0.000

   8   3p3/2 -3/2  -2  13      -2.37821172        -4291.634    -1.000
   8   3p3/2 -1/2  -2   4      -2.38580858        -1187.641    -0.604
   8   3p1/2 -1/2   1   5      -2.47677592        -7827.950     0.603
   8   3p3/2  1/2  -2   4      -2.39496895         2147.764    -0.050
   8   3p1/2  1/2   1   4      -2.46757379         6861.309     0.050
   8   3p3/2  3/2  -2   3      -2.40743735         4298.167     1.000
                                                      0.014    -0.000

  ---------------------------------------------------------
                                                    -43.525
                                      (S)           -43.719
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002765


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0323806976
                  INT       -0.0323806976     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007030115
                  INT       -0.0007030115     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000107266
                  INT        0.0000107266     RAT   1.0000000000
 IT   2  charge   DNS       -0.0245846281
                  INT       -0.0245846281     RAT   1.0000000000
 IT   2  spin     DNS        0.0000510350
                  INT        0.0000510350     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003429903
                  INT       -0.0003429903     RAT   1.0000000000
 IT   3  charge   DNS        0.0007059607
                  INT        0.0007059607     RAT   1.0000000000
 IT   3  spin     DNS       -0.0028485490
                  INT       -0.0028485490     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001218627
                  INT       -0.0001218627     RAT   1.0000000000
 IT   4  charge   DNS        0.0143616724
                  INT        0.0143616724     RAT   1.0000000000
 IT   4  spin     DNS       -0.0028873029
                  INT       -0.0028873029     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001335840
                  INT        0.0001335840     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329512170
                  INT       -0.0329512170     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004476600
                  INT       -0.0004476600     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000161248
                  INT       -0.0000161248     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499261626
                  INT       -0.0499261626     RAT   1.0000000000
 IT   6  spin     DNS       -0.0028305562
                  INT       -0.0028305562     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000990561
                  INT       -0.0000990561     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435151600
                  INT       -0.0435151600     RAT   1.0000000000
 IT   7  spin     DNS       -0.0051439781
                  INT       -0.0051439781     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000530499
                  INT       -0.0000530499     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277632187
                  INT       -0.0277632187     RAT   1.0000000000
 IT   8  spin     DNS        0.0029735447
                  INT        0.0029735447     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005554993
                  INT       -0.0005554993     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9912064430
 <SCF>:     TOTDOSEF    30.4776748357  TOTDOSEFX   30.4776748357

 <CHRDNS>:  TOTNOS       8.9912064430  DQ          -0.0087935570
 <CHRDNS>:  TOTDOS      30.4776748357  TOTDOSX     30.4776748357


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00879356 els.
 E_F CORRECTION      0.00028852
 NEW FERMI ENERGY    0.70042791


  33 E= 0.7004 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   1.0474    0.0007  -0.0017  -0.00000  0.00000    -4.53 s      0.12
  p    1.5692   1.5271   -0.0500  -0.0069   0.00127 -0.00000     0.03 ns     0.00
  d    1.4775   0.3213    0.0038   0.0014  -0.00442 -0.00006    -0.01 cor    0.12
  f    0.3711   0.0597   -0.0049   0.0005  -0.00100  0.00002   -0.01
 sum   3.5465   2.9555   -0.0505  -0.0066  -0.00415 -0.00003    -4.52 v+c   -4.41
 E_band         1.28665058 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5646   -0.0033  -0.0018   0.00000  0.00000    -8.93 s      0.86
  p    2.6732   0.6646   -0.1987  -0.0004   0.00136 -0.00007    -0.09 ns    -0.01
  d   17.2608   2.6041   -0.6630  -0.0162   0.03605 -0.00131    -0.22 cor    0.85
  f    0.3809   0.0667   -0.0054   0.0005  -0.00080  0.00003   -0.01
 sum  20.4804   3.9000   -0.8704  -0.0179   0.03661 -0.00136    -9.25 v+c   -8.40
 E_band         2.22420223 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6073   -0.0027  -0.0020   0.00000  0.00000   -10.12 s      2.43
  p    2.4864   0.7304   -0.1788  -0.0018   0.00165 -0.00006    -0.05 ns    -0.01
  d   17.8279   3.5946   -0.5615  -0.0425   0.05603 -0.00023     0.08 cor    2.42
  f    0.3672   0.0634   -0.0052   0.0005  -0.00081  0.00003   -0.01
 sum  20.8421   4.9957   -0.7482  -0.0458   0.05686 -0.00026   -10.10 v+c   -7.68
 E_band         2.87664716 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6407   -0.0034   0.0021   0.00000 -0.00000    14.27 s    -37.41
  p    2.4177   0.7726   -0.1844   0.0044   0.00196 -0.00011    -0.17 ns     0.17
  d   16.5506   4.5952   -1.6584   0.2375   0.14041 -0.00247    -1.90 cor  -37.24
  f    0.3542   0.0606   -0.0040   0.0006  -0.00076  0.00003   -0.01
 sum  19.4826   6.0691   -1.8502   0.2445   0.14162 -0.00254    12.20 v+c  -25.04
 E_band         3.50667440 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2388   1.0410    0.0061  -0.0018  -0.00000  0.00000    -5.03 s      0.09
  p    1.4891   1.5442   -0.0385  -0.0064   0.00073  0.00000     0.03 ns     0.00
  d    1.9261   0.3708   -0.0764   0.0021  -0.00672 -0.00017    -0.02 cor    0.09
  f    0.3413   0.0627   -0.0170   0.0007  -0.00149  0.00000   -0.01
 sum   3.9952   3.0187   -0.1258  -0.0054  -0.00748 -0.00016    -5.04 v+c   -4.94
 E_band         1.27043719 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2172   0.5531   -0.0008  -0.0016   0.00000  0.00000    -7.79 s      1.74
  p    2.0845   0.7266   -0.1358  -0.0012   0.00111 -0.00003    -0.02 ns    -0.01
  d   11.9997   2.5985   -0.3756  -0.0279   0.01474 -0.00064    -0.06 cor    1.73
  f    0.3721   0.0687   -0.0181   0.0007  -0.00157  0.00000   -0.01
 sum  14.6734   3.9469   -0.5304  -0.0300   0.01428 -0.00067    -7.87 v+c   -6.15
 E_band         2.17284253 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2196   0.5932   -0.0002  -0.0019   0.00000  0.00000    -9.14 s      3.30
  p    1.9875   0.7842   -0.1225  -0.0021   0.00109 -0.00002     0.00 ns    -0.02
  d   16.8650   3.5858   -0.2054  -0.0553   0.01072 -0.00007     0.15 cor    3.28
  f    0.3569   0.0656   -0.0175   0.0006  -0.00151  0.00000   -0.01
 sum  19.4290   5.0288   -0.3456  -0.0586   0.01029 -0.00009    -9.00 v+c   -5.72
 E_band         2.81210940 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2252   0.6223   -0.0005   0.0030  -0.00000 -0.00000    18.41 s    -43.72
  p    1.9707   0.8170   -0.1287   0.0051   0.00129 -0.00007    -0.14 ns     0.19
  d   21.4084   4.5952    0.4260   0.3563   0.14327 -0.00567    -3.68 cor  -43.52
  f    0.3429   0.0627   -0.0160   0.0008  -0.00145  0.00000   -0.01
 sum  23.9472   6.0973    0.2808   0.3653   0.14311 -0.00574    14.57 v+c  -28.95
 E_band         3.45539692 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.4777   9.0000             0.1065           -0.00252
 E_band         4.89459868 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955523841884789     
 <SCF>:   QEL    21.900019090427936     
 <SCF>:   QEL    22.995722054440645     
 <SCF>:   QEL    24.069139595111491     
 <SCF>:   QEL    13.018749795893665     
 <SCF>:   QEL    21.946902319835928     
 <SCF>:   QEL    23.028752169266600     
 <SCF>:   QEL    24.097304874037690     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95552  -0.04448  -0.00000    1  -0.01061   0.00744
       2   721  22  21.90002  -0.09998   0.00000    1  -0.01061   0.00744
       3   721  23  22.99572  -0.00428   0.00000    1  -0.01061   0.00744
       4   721  24  24.06914   0.06914   0.00000    1  -0.01061   0.00744
       5   721  13  13.01875   0.01875   0.00000    2   0.01061  -0.00744
       6   721  22  21.94690  -0.05310  -0.00000    2   0.01061  -0.00744
       7   721  23  23.02875   0.02875   0.00000    2   0.01061  -0.00744
       8   721  24  24.09730   0.09730  -0.00000    2   0.01061  -0.00744

     total energy       -3090.30168137

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751115
 *******************************************************************************

     rms-error for type  1:  V =  1.3843D-01     B =  8.3907D-04
     rms-error for type  2:  V =  7.6614D-02     B =  1.7487D-03
     rms-error for type  3:  V =  9.9815D-02     B =  3.5815D-03
     rms-error for type  4:  V =  5.4232D-02     B =  2.4810D-02
     rms-error for type  5:  V =  7.9134D-02     B =  7.7631D-04
     rms-error for type  6:  V =  9.5564D-02     B =  2.6827D-03
     rms-error for type  7:  V =  2.6348D-02     B =  4.4584D-03
     rms-error for type  8:  V =  1.5151D-01     B =  1.6980D-02
     iter.  14     average:  V =  1.5151D-01     B =  2.4810D-02

     execution time for last iteration        13.702 sec


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


 *******************************************************************************
  14 ERR 0.152E+00 0.248E-01 EF  0.70043  0.00029 D  30.478 M   0.1065  -0.0025
     ETOT      -3090.30168137    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.637

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.382854     2     2    core     -
          Al     1  13   2  s  1/2      -6.738376     2     4    core     -
          Al     1  13   2  p  1/2      -3.982361
          Al     1  13   2  p  3/2      -3.950025     6    10    core     -

          Ti     2  22   1  s  1/2    -355.635208     2     2    core     -
          Ti     2  22   2  s  1/2     -38.137971     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694835
          Ti     2  22   2  p  3/2     -31.271770     6    10    core     -
          Ti     2  22   3  s  1/2      -3.369130     2    12    core     -
          Ti     2  22   3  p  1/2      -1.685281
          Ti     2  22   3  p  3/2      -1.637166     6    18    core     -

          V      3  23   1  s  1/2    -392.048858     2     2    core     -
          V      3  23   2  s  1/2     -42.995317     2     4    core     -
          V      3  23   2  p  1/2     -36.120888
          V      3  23   2  p  3/2     -35.600511     6    10    core     -
          V      3  23   3  s  1/2      -3.933004     2    12    core     -
          V      3  23   3  p  1/2      -2.076747
          V      3  23   3  p  3/2      -2.015272     6    18    core     -

          Cr     4  24   1  s  1/2    -430.238735     2     2    core     -
          Cr     4  24   2  s  1/2     -48.069717     2     4    core     -
          Cr     4  24   2  p  1/2     -40.759961
          Cr     4  24   2  p  3/2     -40.126211     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489146     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458660
          Cr     4  24   3  p  3/2      -2.381839     6    18    core     -

          Al     5  13   1  s  1/2    -109.410592     2     2    core     -
          Al     5  13   2  s  1/2      -6.759711     2     4    core     -
          Al     5  13   2  p  1/2      -4.003925
          Al     5  13   2  p  3/2      -3.971558     6    10    core     -

          Ti     6  22   1  s  1/2    -355.659178     2     2    core     -
          Ti     6  22   2  s  1/2     -38.164672     2     4    core     -
          Ti     6  22   2  p  1/2     -31.721238
          Ti     6  22   2  p  3/2     -31.298189     6    10    core     -
          Ti     6  22   3  s  1/2      -3.390099     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704632
          Ti     6  22   3  p  3/2      -1.656356     6    18    core     -

          V      7  23   1  s  1/2    -392.069524     2     2    core     -
          V      7  23   2  s  1/2     -43.017799     2     4    core     -
          V      7  23   2  p  1/2     -36.143138
          V      7  23   2  p  3/2     -35.622775     6    10    core     -
          V      7  23   3  s  1/2      -3.952720     2    12    core     -
          V      7  23   3  p  1/2      -2.095380
          V      7  23   3  p  3/2      -2.033782     6    18    core     -

          Cr     8  24   1  s  1/2    -430.249680     2     2    core     -
          Cr     8  24   2  s  1/2     -48.081050     2     4    core     -
          Cr     8  24   2  p  1/2     -40.771185
          Cr     8  24   2  p  3/2     -40.137443     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500866     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469834
          Cr     8  24   3  p  3/2      -2.392949     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38289138      -345272.414    -0.997
   1   1s1/2  1/2  -1   2    -109.38281668       345272.545     0.997
                                                      0.131    -0.000

   1   2s1/2 -1/2  -1  12      -6.73842125       -23341.725    -1.000
   1   2s1/2  1/2  -1   3      -6.73833070        23341.718     1.000
                                                     -0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.95008008        -3545.104    -1.000
   1   2p3/2 -1/2  -2   4      -3.95004348        -1185.069    -0.330
   1   2p1/2 -1/2   1   5      -3.98234294        -6003.948     0.330
   1   2p3/2  1/2  -2   3      -3.95000696         1178.370     0.336
   1   2p1/2  1/2   1   3      -3.98237944         6010.633    -0.336
   1   2p3/2  3/2  -2   3      -3.94997052         3545.119     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.125
                                      (S)             0.124
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63521797     -1761363.289    -0.992
   2   1s1/2  1/2  -1   2    -355.63519872      1761363.290     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13808151      -154144.545    -0.999
   2   2s1/2  1/2  -1   3     -38.13786006       154145.654     0.999
                                                      1.109    -0.000

   2   2p3/2 -3/2  -2  10     -31.27185978       -25849.932    -0.998
   2   2p3/2 -1/2  -2   3     -31.27179964        -8619.755    -0.332
   2   2p1/2 -1/2   1   5     -31.69480597       -45071.285     0.332
   2   2p3/2  1/2  -2   3     -31.27173952         8613.599     0.333
   2   2p1/2  1/2   1   3     -31.69486505        45077.250    -0.332
   2   2p3/2  3/2  -2   3     -31.27167941        25850.121     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36944984       -21227.985    -1.000
   2   3s1/2  1/2  -1   3      -3.36881005        21227.847     1.000
                                                     -0.138     0.000

   2   3p3/2 -3/2  -2  14      -1.63748401        -2967.427    -1.000
   2   3p3/2 -1/2  -2   4      -1.63727012        -1000.362    -0.321
   2   3p1/2 -1/2   1   5      -1.68517693        -5177.756     0.321
   2   3p3/2  1/2  -2   3      -1.63705812          978.336     0.345
   2   3p1/2  1/2   1   3      -1.68538916         5199.806    -0.345
   2   3p3/2  3/2  -2   3      -1.63684797         2967.397     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      0.965
                                      (S)             0.972
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000543

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04887216     -2023742.200    -0.991
   3   1s1/2  1/2  -1   2    -392.04884288      2023742.311     0.991
                                                      0.111    -0.000

   3   2s1/2 -1/2  -1   7     -42.99565417      -180175.705    -0.998
   3   2s1/2  1/2  -1   3     -42.99498037       180179.267     0.998
                                                      3.561    -0.000

   3   2p3/2 -3/2  -2   9     -35.60078065       -30280.232    -0.998
   3   2p3/2 -1/2  -2   3     -35.60060087       -10102.287    -0.332
   3   2p1/2 -1/2   1   5     -36.12080024       -53012.710     0.331
   3   2p3/2  1/2  -2   3     -35.60042121        10084.762     0.334
   3   2p1/2  1/2   1   3     -36.12097640        53029.626    -0.333
   3   2p3/2  3/2  -2   3     -35.60024167        30280.835     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93388606       -25402.574    -1.000
   3   3s1/2  1/2  -1   3      -3.93212211        25401.616     1.000
                                                     -0.958     0.000

   3   3p3/2 -3/2  -2  14      -2.01614040        -3601.864    -1.000
   3   3p3/2 -1/2  -2   4      -2.01555053        -1230.362    -0.308
   3   3p1/2 -1/2   1   5      -2.07646774        -6296.711     0.308
   3   3p3/2  1/2  -2   4      -2.01497189         1173.164     0.358
   3   3p1/2  1/2   1   4      -2.07704777         6354.115    -0.358
   3   3p3/2  3/2  -2   3      -2.01440386         3601.651     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.699
                                      (S)             2.714
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000592

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.23871025     -2312178.336    -0.990
   4   1s1/2  1/2  -1   2    -430.23875925      2312176.586     0.990
                                                     -1.750     0.000

   4   2s1/2 -1/2  -1   7     -48.06457680      -209174.999    -0.998
   4   2s1/2  1/2  -1   3     -48.07485874       209117.799     0.998
                                                    -57.200     0.000

   4   2p3/2 -3/2  -2   9     -40.12218288       -35199.272    -0.998
   4   2p3/2 -1/2  -2   4     -40.12484625       -11608.776    -0.344
   4   2p1/2 -1/2   1   5     -40.76129610       -62014.637     0.343
   4   2p3/2  1/2  -2   3     -40.12753155        11858.858     0.321
   4   2p1/2  1/2   1   3     -40.75867016        61774.362    -0.320
   4   2p3/2  3/2  -2   3     -40.13023936        35189.611     0.998
                                                      0.146     0.000

   4   3s1/2 -1/2  -1  11      -4.47698818       -29961.971    -1.000
   4   3s1/2  1/2  -1   3      -4.50130344        29985.803     1.000
                                                     23.833    -0.000

   4   3p3/2 -3/2  -2  13      -2.37000830        -4287.840    -1.000
   4   3p3/2 -1/2  -2   4      -2.37644611        -1205.265    -0.563
   4   3p1/2 -1/2   1   5      -2.46407094        -7800.845     0.562
   4   3p3/2  1/2  -2   4      -2.38401561         1973.465     0.026
   4   3p1/2  1/2   1   4      -2.45646690         7027.262    -0.026
   4   3p3/2  3/2  -2   3      -2.39366967         4293.239     1.000
                                                      0.016    -0.000

  ---------------------------------------------------------
                                                    -34.955
                                      (S)           -35.117
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002715

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41062795      -345276.004    -0.997
   5   1s1/2  1/2  -1   2    -109.41055611       345276.110     0.997
                                                      0.106    -0.000

   5   2s1/2 -1/2  -1  12      -6.75975372       -23355.336    -1.000
   5   2s1/2  1/2  -1   3      -6.75966796        23355.327     1.000
                                                     -0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97160920        -3548.345    -1.000
   5   2p3/2 -1/2  -2   4      -3.97157476        -1185.950    -0.330
   5   2p1/2 -1/2   1   5      -4.00390812        -6009.582     0.330
   5   2p3/2  1/2  -2   3      -3.97154039         1179.647     0.336
   5   2p1/2  1/2   1   3      -4.00394247         6015.873    -0.336
   5   2p3/2  3/2  -2   3      -3.97150610         3548.359     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.098
                                      (S)             0.098
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65918770     -1761360.310    -0.992
   6   1s1/2  1/2  -1   2    -355.65916780      1761360.354     0.992
                                                      0.044    -0.000

   6   2s1/2 -1/2  -1   8     -38.16486849      -154141.655    -0.999
   6   2s1/2  1/2  -1   3     -38.16447650       154143.691     0.999
                                                      2.036    -0.000

   6   2p3/2 -3/2  -2  10     -31.29834676       -25849.015    -0.998
   6   2p3/2 -1/2  -2   3     -31.29824133        -8621.796    -0.332
   6   2p1/2 -1/2   1   5     -31.72118666       -45067.563     0.331
   6   2p3/2  1/2  -2   3     -31.29813595         8611.007     0.333
   6   2p1/2  1/2   1   3     -31.72129013        45078.002    -0.333
   6   2p3/2  3/2  -2   3     -31.29803062        25849.361     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39067449       -21262.262    -1.000
   6   3s1/2  1/2  -1   3      -3.38952335        21262.069     1.000
                                                     -0.194     0.000

   6   3p3/2 -3/2  -2  14      -1.65692807        -2975.344    -1.000
   6   3p3/2 -1/2  -2   4      -1.65654050        -1012.259    -0.312
   6   3p1/2 -1/2   1   5      -1.70444691        -5181.963     0.312
   6   3p3/2  1/2  -2   3      -1.65615911          972.651     0.354
   6   3p1/2  1/2   1   3      -1.70482868         5221.611    -0.354
   6   3p3/2  3/2  -2   3      -1.65578360         2975.294     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.873
                                      (S)             1.887
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000831

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06953881     -2023740.595    -0.991
   7   1s1/2  1/2  -1   2    -392.06950997      2023740.748     0.991
                                                      0.153    -0.000

   7   2s1/2 -1/2  -1   7     -43.01825148      -180172.309    -0.998
   7   2s1/2  1/2  -1   3     -43.01734621       180177.143     0.998
                                                      4.835    -0.000

   7   2p3/2 -3/2  -2   9     -35.62313588       -30279.384    -0.998
   7   2p3/2 -1/2  -2   3     -35.62289532       -10105.010    -0.331
   7   2p1/2 -1/2   1   5     -36.14302028       -53008.551     0.331
   7   2p3/2  1/2  -2   3     -35.62265496        10081.566     0.334
   7   2p1/2  1/2   1   3     -36.14325586        53031.166    -0.333
   7   2p3/2  3/2  -2   3     -35.62241483        30280.202     0.998
                                                     -0.011    -0.000

   7   3s1/2 -1/2  -1  10      -3.95390089       -25427.013    -1.000
   7   3s1/2  1/2  -1   3      -3.95153966        25425.662     1.000
                                                     -1.352     0.000

   7   3p3/2 -3/2  -2  14      -2.03494197        -3607.890    -1.000
   7   3p3/2 -1/2  -2   4      -2.03414870        -1242.891    -0.299
   7   3p1/2 -1/2   1   5      -2.09501152        -6296.276     0.299
   7   3p3/2  1/2  -2   4      -2.03337564         1166.460     0.366
   7   3p1/2  1/2   1   4      -2.09578655         6373.008    -0.366
   7   3p3/2  3/2  -2   3      -2.03262131         3607.581     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.618
                                      (S)             3.636
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000641

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.24964369     -2312179.347    -0.990
   8   1s1/2  1/2  -1   2    -430.24971621      2312177.214     0.990
                                                     -2.134     0.000

   8   2s1/2 -1/2  -1   7     -48.07485946      -209178.491    -0.998
   8   2s1/2  1/2  -1   3     -48.08724161       209109.752     0.998
                                                    -68.740     0.000

   8   2p3/2 -3/2  -2   9     -40.13259021       -35199.837    -0.998
   8   2p3/2 -1/2  -2   4     -40.13579391       -11584.066    -0.346
   8   2p1/2 -1/2   1   5     -40.77280027       -62037.517     0.345
   8   2p3/2  1/2  -2   3     -40.13902938        11885.406     0.319
   8   2p1/2  1/2   1   3     -40.76963614        61747.964    -0.318
   8   2p3/2  3/2  -2   3     -40.14229760        35188.225     0.998
                                                      0.176     0.000

   8   3s1/2 -1/2  -1  11      -4.48624848       -29969.028    -1.000
   8   3s1/2  1/2  -1   3      -4.51548353        29997.535     1.000
                                                     28.507    -0.000

   8   3p3/2 -3/2  -2  13      -2.37872024        -4290.070    -1.000
   8   3p3/2 -1/2  -2   4      -2.38616364        -1189.202    -0.598
   8   3p1/2 -1/2   1   5      -2.47664145        -7822.960     0.598
   8   3p3/2  1/2  -2   4      -2.39511058         2122.665    -0.040
   8   3p1/2  1/2   1   4      -2.46765332         6883.062     0.040
   8   3p3/2  3/2  -2   3      -2.40717955         4296.518     1.000
                                                      0.012    -0.000

  ---------------------------------------------------------
                                                    -42.179
                                      (S)           -42.367
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002685


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0325128416
                  INT       -0.0325128416     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006720262
                  INT       -0.0006720262     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000100066
                  INT        0.0000100066     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241103317
                  INT       -0.0241103317     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001289683
                  INT       -0.0001289683     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003224505
                  INT       -0.0003224505     RAT   1.0000000000
 IT   3  charge   DNS        0.0007431402
                  INT        0.0007431402     RAT   1.0000000000
 IT   3  spin     DNS       -0.0029494489
                  INT       -0.0029494489     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001045791
                  INT       -0.0001045791     RAT   1.0000000000
 IT   4  charge   DNS        0.0141636869
                  INT        0.0141636869     RAT   1.0000000000
 IT   4  spin     DNS       -0.0029989345
                  INT       -0.0029989345     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001350956
                  INT        0.0001350956     RAT   1.0000000000
 IT   5  charge   DNS       -0.0330090949
                  INT       -0.0330090949     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004414219
                  INT       -0.0004414219     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000162098
                  INT       -0.0000162098     RAT   1.0000000000
 IT   6  charge   DNS       -0.0501092732
                  INT       -0.0501092732     RAT   1.0000000000
 IT   6  spin     DNS       -0.0027607386
                  INT       -0.0027607386     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000926821
                  INT       -0.0000926821     RAT   1.0000000000
 IT   7  charge   DNS       -0.0437500594
                  INT       -0.0437500594     RAT   1.0000000000
 IT   7  spin     DNS       -0.0049540556
                  INT       -0.0049540556     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000492912
                  INT       -0.0000492912     RAT   1.0000000000
 IT   8  charge   DNS       -0.0279258262
                  INT       -0.0279258262     RAT   1.0000000000
 IT   8  spin     DNS        0.0030940901
                  INT        0.0030940901     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005437026
                  INT       -0.0005437026     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0045680936
 <SCF>:     TOTDOSEF    30.3371092042  TOTDOSEFX   30.3371092042

 <CHRDNS>:  TOTNOS       9.0045680936  DQ           0.0045680936
 <CHRDNS>:  TOTDOS      30.3371092042  TOTDOSX     30.3371092042


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00456809 els.
 E_F CORRECTION     -0.00015058
 NEW FERMI ENERGY    0.70027733


  33 E= 0.7003 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0490    0.0009  -0.0016  -0.00000  0.00000    -4.31 s      0.12
  p    1.5542   1.5304   -0.0440  -0.0066   0.00122  0.00000     0.03 ns     0.00
  d    1.4812   0.3218    0.0060   0.0013  -0.00430 -0.00006    -0.01 cor    0.12
  f    0.3708   0.0597   -0.0042   0.0005  -0.00098  0.00002   -0.01
 sum   3.5344   2.9610   -0.0413  -0.0064  -0.00407 -0.00003    -4.30 v+c   -4.18
 E_band         1.28742155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7003 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1647   0.5642   -0.0029  -0.0017   0.00000  0.00000    -8.59 s      0.97
  p    2.6463   0.6638   -0.1865  -0.0006   0.00135 -0.00007    -0.08 ns    -0.01
  d   17.1962   2.6052   -0.6548  -0.0166   0.03776 -0.00123    -0.20 cor    0.96
  f    0.3799   0.0667   -0.0046   0.0005  -0.00079  0.00002   -0.01
 sum  20.3870   3.9000   -0.8488  -0.0184   0.03832 -0.00127    -8.88 v+c   -7.92
 E_band         2.22389075 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7003 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1598   0.6068   -0.0023  -0.0020   0.00000  0.00000    -9.87 s      2.71
  p    2.4612   0.7294   -0.1667  -0.0019   0.00161 -0.00006    -0.04 ns    -0.01
  d   17.7128   3.5925   -0.5241  -0.0435   0.05386 -0.00016     0.10 cor    2.70
  f    0.3663   0.0634   -0.0044   0.0005  -0.00081  0.00002   -0.01
 sum  20.7001   4.9922   -0.6975  -0.0469   0.05466 -0.00019    -9.82 v+c   -7.12
 E_band         2.87421279 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7003 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1593   0.6404   -0.0030   0.0019   0.00000 -0.00000    13.21 s    -35.12
  p    2.3931   0.7716   -0.1714   0.0039   0.00190 -0.00010    -0.15 ns     0.16
  d   16.4170   4.5950   -1.5293   0.2231   0.13203 -0.00232    -1.78 cor  -34.95
  f    0.3533   0.0606   -0.0033   0.0006  -0.00075  0.00003   -0.01
 sum  19.3227   6.0675   -1.7070   0.2295   0.13318 -0.00239    11.27 v+c  -23.69
 E_band         3.50539985 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7003 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0408    0.0062  -0.0017  -0.00000  0.00000    -4.72 s      0.10
  p    1.4805   1.5431   -0.0340  -0.0061   0.00068  0.00000     0.03 ns     0.00
  d    1.9194   0.3707   -0.0728   0.0019  -0.00629 -0.00016    -0.02 cor    0.10
  f    0.3394   0.0627   -0.0158   0.0006  -0.00142  0.00000   -0.01
 sum   3.9785   3.0173   -0.1163  -0.0053  -0.00703 -0.00016    -4.72 v+c   -4.63
 E_band         1.26938469 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7003 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2167   0.5528   -0.0003  -0.0015   0.00000  0.00000    -7.49 s      1.89
  p    2.0637   0.7260   -0.1258  -0.0013   0.00103 -0.00003    -0.02 ns    -0.01
  d   11.9590   2.5946   -0.3388  -0.0274   0.01393 -0.00059    -0.05 cor    1.87
  f    0.3701   0.0687   -0.0169   0.0006  -0.00149 -0.00000   -0.01
 sum  14.6095   3.9421   -0.4817  -0.0296   0.01347 -0.00062    -7.57 v+c   -5.70
 E_band         2.16936485 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7003 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5931    0.0003  -0.0018  -0.00000  0.00000    -8.94 s      3.64
  p    1.9674   0.7839   -0.1129  -0.0022   0.00101 -0.00002     0.00 ns    -0.02
  d   16.8360   3.5861   -0.1667  -0.0555   0.00963 -0.00001     0.17 cor    3.62
  f    0.3550   0.0656   -0.0164   0.0006  -0.00144  0.00000   -0.01
 sum  19.3777   5.0287   -0.2957  -0.0589   0.00920 -0.00002    -8.77 v+c   -5.15
 E_band         2.81106110 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7003 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2248   0.6222    0.0000   0.0029  -0.00000 -0.00000    17.96 s    -42.37
  p    1.9509   0.8168   -0.1187   0.0049   0.00120 -0.00007    -0.13 ns     0.19
  d   21.3805   4.5996    0.4565   0.3482   0.14122 -0.00548    -3.57 cor  -42.18
  f    0.3411   0.0628   -0.0149   0.0007  -0.00138  0.00000   -0.01
 sum  23.8973   6.1014    0.3228   0.3567   0.14104 -0.00554    14.24 v+c  -27.94
 E_band         3.45657701 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.3371   9.0000             0.1004           -0.00237
 E_band         4.89251690 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.960960276003524     
 <SCF>:   QEL    21.899963753313543     
 <SCF>:   QEL    22.992157605016640     
 <SCF>:   QEL    24.067525569622994     
 <SCF>:   QEL    13.017316478057602     
 <SCF>:   QEL    21.942119934749723     
 <SCF>:   QEL    23.028705027071737     
 <SCF>:   QEL    24.101413170030426     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96096  -0.03904   0.00000    1  -0.00950   0.00666
       2   721  22  21.89996  -0.10004  -0.00000    1  -0.00950   0.00666
       3   721  23  22.99216  -0.00784   0.00000    1  -0.00950   0.00666
       4   721  24  24.06753   0.06753  -0.00000    1  -0.00950   0.00666
       5   721  13  13.01732   0.01732  -0.00000    2   0.00950  -0.00666
       6   721  22  21.94212  -0.05788   0.00000    2   0.00950  -0.00666
       7   721  23  23.02871   0.02871  -0.00000    2   0.00950  -0.00666
       8   721  24  24.10141   0.10141  -0.00000    2   0.00950  -0.00666

     total energy       -3090.30181591

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751072
 *******************************************************************************

     rms-error for type  1:  V =  7.5555D-02     B =  5.9155D-04
     rms-error for type  2:  V =  5.9637D-02     B =  1.6678D-03
     rms-error for type  3:  V =  4.2459D-02     B =  3.2347D-03
     rms-error for type  4:  V =  2.2492D-02     B =  2.2798D-02
     rms-error for type  5:  V =  6.7803D-02     B =  6.4721D-04
     rms-error for type  6:  V =  4.7609D-02     B =  2.2234D-03
     rms-error for type  7:  V =  1.3166D-02     B =  3.8117D-03
     rms-error for type  8:  V =  8.7365D-02     B =  1.5431D-02
     iter.  15     average:  V =  8.7365D-02     B =  2.2798D-02

     execution time for last iteration        13.688 sec


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


 *******************************************************************************
  15 ERR 0.874E-01 0.228E-01 EF  0.70028 -0.00015 D  30.337 M   0.1004  -0.0024
     ETOT      -3090.30181591    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.386458     2     2    core     -
          Al     1  13   2  s  1/2      -6.744205     2     4    core     -
          Al     1  13   2  p  1/2      -3.987935
          Al     1  13   2  p  3/2      -3.955602     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631458     2     2    core     -
          Ti     2  22   2  s  1/2     -38.137079     2     4    core     -
          Ti     2  22   2  p  1/2     -31.693590
          Ti     2  22   2  p  3/2     -31.270547     6    10    core     -
          Ti     2  22   3  s  1/2      -3.369681     2    12    core     -
          Ti     2  22   3  p  1/2      -1.685746
          Ti     2  22   3  p  3/2      -1.637627     6    18    core     -

          V      3  23   1  s  1/2    -392.042881     2     2    core     -
          V      3  23   2  s  1/2     -42.992832     2     4    core     -
          V      3  23   2  p  1/2     -36.117946
          V      3  23   2  p  3/2     -35.597601     6    10    core     -
          V      3  23   3  s  1/2      -3.933264     2    12    core     -
          V      3  23   3  p  1/2      -2.076982
          V      3  23   3  p  3/2      -2.015515     6    18    core     -

          Cr     4  24   1  s  1/2    -430.224849     2     2    core     -
          Cr     4  24   2  s  1/2     -48.062173     2     4    core     -
          Cr     4  24   2  p  1/2     -40.751545
          Cr     4  24   2  p  3/2     -40.117863     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489132     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458697
          Cr     4  24   3  p  3/2      -2.381913     6    18    core     -

          Al     5  13   1  s  1/2    -109.409421     2     2    core     -
          Al     5  13   2  s  1/2      -6.761541     2     4    core     -
          Al     5  13   2  p  1/2      -4.005455
          Al     5  13   2  p  3/2      -3.973093     6    10    core     -

          Ti     6  22   1  s  1/2    -355.654530     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162743     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718963
          Ti     6  22   2  p  3/2     -31.295936     6    10    core     -
          Ti     6  22   3  s  1/2      -3.390086     2    12    core     -
          Ti     6  22   3  p  1/2      -1.704601
          Ti     6  22   3  p  3/2      -1.656330     6    18    core     -

          V      7  23   1  s  1/2    -392.063501     2     2    core     -
          V      7  23   2  s  1/2     -43.014889     2     4    core     -
          V      7  23   2  p  1/2     -36.139811
          V      7  23   2  p  3/2     -35.619478     6    10    core     -
          V      7  23   3  s  1/2      -3.952705     2    12    core     -
          V      7  23   3  p  1/2      -2.095391
          V      7  23   3  p  3/2      -2.033806     6    18    core     -

          Cr     8  24   1  s  1/2    -430.236549     2     2    core     -
          Cr     8  24   2  s  1/2     -48.073773     2     4    core     -
          Cr     8  24   2  p  1/2     -40.763099
          Cr     8  24   2  p  3/2     -40.129420     6    10    core     -
          Cr     8  24   3  s  1/2      -4.500890     2    12    core     -
          Cr     8  24   3  p  1/2      -2.469933
          Cr     8  24   3  p  3/2      -2.393089     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38649748      -345272.011    -0.997
   1   1s1/2  1/2  -1   2    -109.38641903       345272.150     0.997
                                                      0.139    -0.000

   1   2s1/2 -1/2  -1  12      -6.74425294       -23341.146    -1.000
   1   2s1/2  1/2  -1   3      -6.74415804        23341.139     1.000
                                                     -0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.95565928        -3544.911    -1.000
   1   2p3/2 -1/2  -2   4      -3.95562086        -1185.172    -0.330
   1   2p1/2 -1/2   1   5      -3.98791618        -6003.443     0.330
   1   2p3/2  1/2  -2   3      -3.95558253         1178.142     0.336
   1   2p1/2  1/2   1   3      -3.98795449         6010.459    -0.336
   1   2p3/2  3/2  -2   3      -3.95554429         3544.926     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.132
                                      (S)             0.132
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63146754     -1761360.121    -0.992
   2   1s1/2  1/2  -1   2    -355.63144896      1761360.118     0.992
                                                     -0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.13720554      -154139.333    -0.999
   2   2s1/2  1/2  -1   3     -38.13695245       154140.619     0.999
                                                      1.286    -0.000

   2   2p3/2 -3/2  -2  10     -31.27064931       -25848.683    -0.998
   2   2p3/2 -1/2  -2   3     -31.27058097        -8619.764    -0.332
   2   2p1/2 -1/2   1   5     -31.69355647       -45068.738     0.331
   2   2p3/2  1/2  -2   3     -31.27051264         8612.769     0.333
   2   2p1/2  1/2   1   3     -31.69362359        45075.512    -0.332
   2   2p3/2  3/2  -2   3     -31.27044434        25848.902     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37004785       -21228.472    -1.000
   2   3s1/2  1/2  -1   3      -3.36931441        21228.321     1.000
                                                     -0.151     0.000

   2   3p3/2 -3/2  -2  14      -1.63799134        -2967.656    -1.000
   2   3p3/2 -1/2  -2   4      -1.63774590        -1002.112    -0.320
   2   3p1/2 -1/2   1   5      -1.68562651        -5176.445     0.320
   2   3p3/2  1/2  -2   3      -1.63750295          976.870     0.347
   2   3p1/2  1/2   1   3      -1.68586972         5201.715    -0.346
   2   3p3/2  3/2  -2   3      -1.63726242         2967.622     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.122
                                      (S)             1.132
  *********************************************************


          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    -392.04289549     -2023738.251    -0.991
   3   1s1/2  1/2  -1   2    -392.04286607      2023738.372     0.991
                                                      0.120    -0.000

   3   2s1/2 -1/2  -1   7     -42.99322032      -180168.206    -0.998
   3   2s1/2  1/2  -1   3     -42.99244399       180172.331     0.998
                                                      4.126    -0.000

   3   2p3/2 -3/2  -2   9     -35.59791041       -30278.520    -0.998
   3   2p3/2 -1/2  -2   3     -35.59770376       -10103.045    -0.332
   3   2p1/2 -1/2   1   5     -36.11784470       -53008.552     0.331
   3   2p3/2  1/2  -2   3     -35.59749727        10082.903     0.334
   3   2p1/2  1/2   1   3     -36.11804712        53027.987    -0.333
   3   2p3/2  3/2  -2   3     -35.59729094        30279.218     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93427828       -25400.065    -1.000
   3   3s1/2  1/2  -1   3      -3.93224992        25398.935     1.000
                                                     -1.130     0.000

   3   3p3/2 -3/2  -2  14      -2.01651262        -3601.491    -1.000
   3   3p3/2 -1/2  -2   4      -2.01583291        -1234.876    -0.304
   3   3p1/2 -1/2   1   5      -2.07666359        -6291.329     0.304
   3   3p3/2  1/2  -2   4      -2.01516808         1169.143     0.362
   3   3p1/2  1/2   1   4      -2.07733005         6357.309    -0.361
   3   3p3/2  3/2  -2   3      -2.01451720         3601.237     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.098
                                      (S)             3.116
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000670

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22483280     -2312170.012    -0.990
   4   1s1/2  1/2  -1   2    -430.22486453      2312168.445     0.990
                                                     -1.567     0.000

   4   2s1/2 -1/2  -1   7     -48.05746653      -209156.907    -0.998
   4   2s1/2  1/2  -1   3     -48.06687930       209104.421     0.998
                                                    -52.486     0.000

   4   2p3/2 -3/2  -2   9     -40.11417838       -35195.488    -0.998
   4   2p3/2 -1/2  -2   4     -40.11661655       -11617.921    -0.343
   4   2p1/2 -1/2   1   5     -40.75276538       -61998.879     0.342
   4   2p3/2  1/2  -2   3     -40.11907311        11846.694     0.322
   4   2p1/2  1/2   1   3     -40.75036331        61779.104    -0.321
   4   2p3/2  3/2  -2   3     -40.12154847        35186.624     0.998
                                                      0.134     0.000

   4   3s1/2 -1/2  -1  11      -4.47802900       -29951.351    -1.000
   4   3s1/2  1/2  -1   3      -4.50023622        29973.631     1.000
                                                     22.279    -0.000

   4   3p3/2 -3/2  -2  13      -2.37111590        -4285.968    -1.000
   4   3p3/2 -1/2  -2   4      -2.37709351        -1214.294    -0.546
   4   3p1/2 -1/2   1   5      -2.46353375        -7787.303     0.546
   4   3p3/2  1/2  -2   4      -2.38404826         1912.325     0.055
   4   3p1/2  1/2   1   4      -2.45654676         7084.240    -0.054
   4   3p3/2  3/2  -2   3      -2.39271164         4291.012     1.000
                                                      0.012    -0.000

  ---------------------------------------------------------
                                                    -31.628
                                      (S)           -31.774
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002468

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40945900      -345275.207    -0.997
   5   1s1/2  1/2  -1   2    -109.40938370       345275.320     0.997
                                                      0.113    -0.000

   5   2s1/2 -1/2  -1  12      -6.76158585       -23353.422    -1.000
   5   2s1/2  1/2  -1   3      -6.76149604        23353.414     1.000
                                                     -0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97314716        -3547.839    -1.000
   5   2p3/2 -1/2  -2   4      -3.97311102        -1185.937    -0.330
   5   2p1/2 -1/2   1   5      -4.00543729        -6008.562     0.330
   5   2p3/2  1/2  -2   3      -3.97307497         1179.325     0.336
   5   2p1/2  1/2   1   3      -4.00547332         6015.160    -0.336
   5   2p3/2  3/2  -2   3      -3.97303900         3547.853     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    -355.65453952     -1761357.505    -0.992
   6   1s1/2  1/2  -1   2    -355.65452001      1761357.549     0.992
                                                      0.044    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295975      -154136.401    -0.999
   6   2s1/2  1/2  -1   3     -38.16252691       154138.663     0.999
                                                      2.262    -0.000

   6   2p3/2 -3/2  -2  10     -31.29611001       -25847.780    -0.998
   6   2p3/2 -1/2  -2   3     -31.29599387        -8621.939    -0.332
   6   2p1/2 -1/2   1   5     -31.71890634       -45064.925     0.331
   6   2p3/2  1/2  -2   3     -31.29587780         8610.056     0.333
   6   2p1/2  1/2   1   3     -31.71902028        45076.419    -0.333
   6   2p3/2  3/2  -2   3     -31.29576179        25848.164     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39072135       -21260.683    -1.000
   6   3s1/2  1/2  -1   3      -3.38945085        21260.461     1.000
                                                     -0.222     0.000

   6   3p3/2 -3/2  -2  14      -1.65696107        -2975.111    -1.000
   6   3p3/2 -1/2  -2   4      -1.65653278        -1014.375    -0.310
   6   3p1/2 -1/2   1   5      -1.70439823        -5179.335     0.310
   6   3p3/2  1/2  -2   4      -1.65611202          970.674     0.356
   6   3p1/2  1/2   1   4      -1.70481941         5223.083    -0.356
   6   3p3/2  3/2  -2   3      -1.65569842         2975.054     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.069
                                      (S)             2.084
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000912

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06351511     -2023737.288    -0.991
   7   1s1/2  1/2  -1   2    -392.06348600      2023737.455     0.991
                                                      0.168    -0.000

   7   2s1/2 -1/2  -1   7     -43.01540344      -180165.319    -0.998
   7   2s1/2  1/2  -1   3     -43.01437450       180170.835     0.998
                                                      5.515    -0.000

   7   2p3/2 -3/2  -2   9     -35.61988694       -30277.808    -0.998
   7   2p3/2 -1/2  -2   3     -35.61961391       -10106.090    -0.331
   7   2p1/2 -1/2   1   5     -36.13967783       -53004.382     0.330
   7   2p3/2  1/2  -2   3     -35.61934116        10079.487     0.334
   7   2p1/2  1/2   1   3     -36.13994514        53030.041    -0.333
   7   2p3/2  3/2  -2   3     -35.61906869        30278.741     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.95404441       -25422.956    -1.000
   7   3s1/2  1/2  -1   3      -3.95136585        25421.383     1.000
                                                     -1.573     0.000

   7   3p3/2 -3/2  -2  14      -2.03512197        -3607.160    -1.000
   7   3p3/2 -1/2  -2   4      -2.03421959        -1248.356    -0.294
   7   3p1/2 -1/2   1   5      -2.09497665        -6289.198     0.294
   7   3p3/2  1/2  -2   4      -2.03334331         1161.688     0.370
   7   3p1/2  1/2   1   4      -2.09585522         6376.217    -0.370
   7   3p3/2  3/2  -2   3      -2.03249098         3606.800     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.089
                                      (S)             4.110
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000720

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.23651957     -2312171.817    -0.990
   8   1s1/2  1/2  -1   2    -430.23657773      2312169.797     0.990
                                                     -2.021     0.000

   8   2s1/2 -1/2  -1   7     -48.06781052      -209162.569    -0.998
   8   2s1/2  1/2  -1   3     -48.07973684       209096.252     0.998
                                                    -66.317     0.000

   8   2p3/2 -3/2  -2   9     -40.12474755       -35196.478    -0.998
   8   2p3/2 -1/2  -2   4     -40.12783285       -11588.389    -0.345
   8   2p1/2 -1/2   1   5     -40.76465225       -62026.866     0.344
   8   2p3/2  1/2  -2   3     -40.13094762        11878.484     0.320
   8   2p1/2  1/2   1   3     -40.76160632        61748.143    -0.319
   8   2p3/2  3/2  -2   3     -40.13409273        35185.276     0.998
                                                      0.170     0.000

   8   3s1/2 -1/2  -1  11      -4.48684226       -29957.403    -1.000
   8   3s1/2  1/2  -1   3      -4.51493869        29985.338     1.000
                                                     27.935    -0.000

   8   3p3/2 -3/2  -2  13      -2.37942184        -4287.947    -1.000
   8   3p3/2 -1/2  -2   4      -2.38663669        -1191.848    -0.590
   8   3p1/2 -1/2   1   5      -2.47640711        -7815.634     0.590
   8   3p3/2  1/2  -2   4      -2.39526734         2086.347    -0.025
   8   3p1/2  1/2   1   4      -2.46773615         6914.829     0.025
   8   3p3/2  3/2  -2   3      -2.40675777         4294.263     1.000
                                                      0.009    -0.000

  ---------------------------------------------------------
                                                    -40.224
                                      (S)           -40.403
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002567


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0325636741
                  INT       -0.0325636741     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006162155
                  INT       -0.0006162155     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000091030
                  INT        0.0000091030     RAT   1.0000000000
 IT   2  charge   DNS       -0.0242205335
                  INT       -0.0242205335     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002695478
                  INT       -0.0002695478     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002966041
                  INT       -0.0002966041     RAT   1.0000000000
 IT   3  charge   DNS        0.0006703690
                  INT        0.0006703690     RAT   1.0000000000
 IT   3  spin     DNS       -0.0029795486
                  INT       -0.0029795486     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000878657
                  INT       -0.0000878657     RAT   1.0000000000
 IT   4  charge   DNS        0.0142241337
                  INT        0.0142241337     RAT   1.0000000000
 IT   4  spin     DNS       -0.0029433140
                  INT       -0.0029433140     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001282130
                  INT        0.0001282130     RAT   1.0000000000
 IT   5  charge   DNS       -0.0330248317
                  INT       -0.0330248317     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004168167
                  INT       -0.0004168167     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000153442
                  INT       -0.0000153442     RAT   1.0000000000
 IT   6  charge   DNS       -0.0502058828
                  INT       -0.0502058828     RAT   1.0000000000
 IT   6  spin     DNS       -0.0025861458
                  INT       -0.0025861458     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000840575
                  INT       -0.0000840575     RAT   1.0000000000
 IT   7  charge   DNS       -0.0438072910
                  INT       -0.0438072910     RAT   1.0000000000
 IT   7  spin     DNS       -0.0046114167
                  INT       -0.0046114167     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000425497
                  INT       -0.0000425497     RAT   1.0000000000
 IT   8  charge   DNS       -0.0278002251
                  INT       -0.0278002251     RAT   1.0000000000
 IT   8  spin     DNS        0.0033170905
                  INT        0.0033170905     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005195822
                  INT       -0.0005195822     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0058603483
 <SCF>:     TOTDOSEF    30.3272879962  TOTDOSEFX   30.3272879962

 <CHRDNS>:  TOTNOS       9.0058603483  DQ           0.0058603483
 <CHRDNS>:  TOTDOS      30.3272879962  TOTDOSX     30.3272879962


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00586035 els.
 E_F CORRECTION     -0.00019324
 NEW FERMI ENERGY    0.70008409


  33 E= 0.7001 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0509    0.0010  -0.0015  -0.00000  0.00000    -3.99 s      0.13
  p    1.5524   1.5343   -0.0369  -0.0062   0.00115  0.00000     0.03 ns     0.00
  d    1.4844   0.3223    0.0073   0.0012  -0.00409 -0.00005    -0.01 cor    0.13
  f    0.3709   0.0597   -0.0035   0.0005  -0.00095  0.00002   -0.01
 sum   3.5360   2.9673   -0.0320  -0.0061  -0.00388 -0.00004    -3.98 v+c   -3.85
 E_band         1.28829245 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1651   0.5637   -0.0023  -0.0016   0.00000  0.00000    -8.09 s      1.13
  p    2.6446   0.6627   -0.1690  -0.0007   0.00129 -0.00007    -0.08 ns    -0.01
  d   17.2124   2.6032   -0.6271  -0.0171   0.03717 -0.00111    -0.18 cor    1.12
  f    0.3795   0.0666   -0.0038   0.0004  -0.00077  0.00002   -0.01
 sum  20.4016   3.8964   -0.8022  -0.0190   0.03769 -0.00116    -8.35 v+c   -7.23
 E_band         2.22139002 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6064   -0.0018  -0.0019   0.00000  0.00000    -9.51 s      3.12
  p    2.4604   0.7283   -0.1501  -0.0020   0.00153 -0.00005    -0.04 ns    -0.02
  d   17.7275   3.5909   -0.4699  -0.0450   0.04962 -0.00006     0.13 cor    3.10
  f    0.3660   0.0634   -0.0037   0.0004  -0.00078  0.00002   -0.01
 sum  20.7141   4.9890   -0.6254  -0.0484   0.05036 -0.00009    -9.42 v+c   -6.32
 E_band         2.87183342 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1596   0.6400   -0.0024   0.0016   0.00000 -0.00000    11.68 s    -31.77
  p    2.3926   0.7705   -0.1541   0.0033   0.00179 -0.00009    -0.14 ns     0.15
  d   16.3926   4.5955   -1.3758   0.2020   0.12113 -0.00210    -1.61 cor  -31.63
  f    0.3531   0.0605   -0.0027   0.0006  -0.00073  0.00002   -0.01
 sum  19.2979   6.0666   -1.5350   0.2075   0.12218 -0.00217     9.92 v+c  -21.70
 E_band         3.50432460 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2399   1.0403    0.0062  -0.0016  -0.00000  0.00000    -4.26 s      0.11
  p    1.4840   1.5411   -0.0286  -0.0056   0.00063  0.00000     0.03 ns     0.00
  d    1.9168   0.3703   -0.0668   0.0016  -0.00570 -0.00015    -0.02 cor    0.11
  f    0.3391   0.0627   -0.0143   0.0005  -0.00131  0.00000   -0.01
 sum   3.9797   3.0144   -0.1036  -0.0051  -0.00638 -0.00015    -4.26 v+c   -4.16
 E_band         1.26783471 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2171   0.5524    0.0002  -0.0015  -0.00000  0.00000    -7.07 s      2.08
  p    2.0619   0.7254   -0.1122  -0.0014   0.00094 -0.00002    -0.01 ns    -0.01
  d   11.9524   2.5908   -0.2945  -0.0265   0.01266 -0.00051    -0.04 cor    2.07
  f    0.3698   0.0687   -0.0153   0.0005  -0.00137 -0.00000   -0.01
 sum  14.6012   3.9373   -0.4219  -0.0289   0.01223 -0.00054    -7.12 v+c   -5.05
 E_band         2.16567756 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2195   0.5929    0.0007  -0.0018  -0.00000  0.00000    -8.62 s      4.11
  p    1.9656   0.7836   -0.1002  -0.0023   0.00091 -0.00001     0.01 ns    -0.02
  d   16.8361   3.5850   -0.1313  -0.0556   0.00826  0.00009     0.20 cor    4.09
  f    0.3549   0.0657   -0.0148   0.0005  -0.00133 -0.00000   -0.01
 sum  19.3762   5.0272   -0.2456  -0.0592   0.00784  0.00007    -8.42 v+c   -4.33
 E_band         2.80890934 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2252   0.6222    0.0005   0.0028  -0.00000 -0.00000    17.31 s    -40.40
  p    1.9492   0.8166   -0.1059   0.0045   0.00109 -0.00007    -0.12 ns     0.18
  d   21.3624   4.6049    0.4565   0.3363   0.13711 -0.00521    -3.42 cor  -40.22
  f    0.3410   0.0628   -0.0135   0.0006  -0.00127  0.00000   -0.01
 sum  23.8779   6.1065    0.3376   0.3443   0.13693 -0.00527    13.76 v+c  -26.46
 E_band         3.45802175 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.3273   9.0000             0.0916           -0.00215
 E_band         4.88995973 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.967266589137648     
 <SCF>:   QEL    21.896352715489275     
 <SCF>:   QEL    22.989021190020217     
 <SCF>:   QEL    24.066599422656545     
 <SCF>:   QEL    13.014424556164791     
 <SCF>:   QEL    21.937298924982951     
 <SCF>:   QEL    23.027209787753556     
 <SCF>:   QEL    24.106507895039890     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96727  -0.03273   0.00000    1  -0.00807   0.00566
       2   721  22  21.89635  -0.10365   0.00000    1  -0.00807   0.00566
       3   721  23  22.98902  -0.01098  -0.00000    1  -0.00807   0.00566
       4   721  24  24.06660   0.06660   0.00000    1  -0.00807   0.00566
       5   721  13  13.01442   0.01442  -0.00000    2   0.00807  -0.00566
       6   721  22  21.93730  -0.06270   0.00000    2   0.00807  -0.00566
       7   721  23  23.02721   0.02721  -0.00000    2   0.00807  -0.00566
       8   721  24  24.10651   0.10651  -0.00000    2   0.00807  -0.00566

     total energy       -3090.30192591

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751023
 *******************************************************************************

     rms-error for type  1:  V =  1.7817D-02     B =  2.6541D-04
     rms-error for type  2:  V =  5.0680D-03     B =  1.5147D-03
     rms-error for type  3:  V =  1.3091D-02     B =  2.7218D-03
     rms-error for type  4:  V =  1.6285D-02     B =  1.9951D-02
     rms-error for type  5:  V =  3.8207D-02     B =  5.5435D-04
     rms-error for type  6:  V =  4.9845D-03     B =  1.5867D-03
     rms-error for type  7:  V =  1.2469D-02     B =  2.8848D-03
     rms-error for type  8:  V =  1.2386D-02     B =  1.3239D-02
     iter.  16     average:  V =  3.8207D-02     B =  1.9951D-02

     execution time for last iteration        13.680 sec


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


 *******************************************************************************
  16 ERR 0.382E-01 0.200E-01 EF  0.70008 -0.00019 D  30.327 M   0.0916  -0.0022
     ETOT      -3090.30192591    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.386966     2     2    core     -
          Al     1  13   2  s  1/2      -6.745160     2     4    core     -
          Al     1  13   2  p  1/2      -3.988838
          Al     1  13   2  p  3/2      -3.956505     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631443     2     2    core     -
          Ti     2  22   2  s  1/2     -38.137538     2     4    core     -
          Ti     2  22   2  p  1/2     -31.693992
          Ti     2  22   2  p  3/2     -31.270952     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370220     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686250
          Ti     2  22   3  p  3/2      -1.638128     6    18    core     -

          V      3  23   1  s  1/2    -392.042535     2     2    core     -
          V      3  23   2  s  1/2     -42.993045     2     4    core     -
          V      3  23   2  p  1/2     -36.118087
          V      3  23   2  p  3/2     -35.597747     6    10    core     -
          V      3  23   3  s  1/2      -3.933713     2    12    core     -
          V      3  23   3  p  1/2      -2.077406
          V      3  23   3  p  3/2      -2.015937     6    18    core     -

          Cr     4  24   1  s  1/2    -430.223145     2     2    core     -
          Cr     4  24   2  s  1/2     -48.061531     2     4    core     -
          Cr     4  24   2  p  1/2     -40.750762
          Cr     4  24   2  p  3/2     -40.117090     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489541     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459091
          Cr     4  24   3  p  3/2      -2.382310     6    18    core     -

          Al     5  13   1  s  1/2    -109.409918     2     2    core     -
          Al     5  13   2  s  1/2      -6.762470     2     4    core     -
          Al     5  13   2  p  1/2      -4.006333
          Al     5  13   2  p  3/2      -3.973972     6    10    core     -

          Ti     6  22   1  s  1/2    -355.654619     2     2    core     -
          Ti     6  22   2  s  1/2     -38.163266     2     4    core     -
          Ti     6  22   2  p  1/2     -31.719433
          Ti     6  22   2  p  3/2     -31.296409     6    10    core     -
          Ti     6  22   3  s  1/2      -3.390663     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705144
          Ti     6  22   3  p  3/2      -1.656870     6    18    core     -

          V      7  23   1  s  1/2    -392.063347     2     2    core     -
          V      7  23   2  s  1/2     -43.015217     2     4    core     -
          V      7  23   2  p  1/2     -36.140078
          V      7  23   2  p  3/2     -35.619749     6    10    core     -
          V      7  23   3  s  1/2      -3.953196     2    12    core     -
          V      7  23   3  p  1/2      -2.095856
          V      7  23   3  p  3/2      -2.034269     6    18    core     -

          Cr     8  24   1  s  1/2    -430.235069     2     2    core     -
          Cr     8  24   2  s  1/2     -48.073267     2     4    core     -
          Cr     8  24   2  p  1/2     -40.762462
          Cr     8  24   2  p  3/2     -40.128792     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501318     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470345
          Cr     8  24   3  p  3/2      -2.393503     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38700556      -345271.946    -0.997
   1   1s1/2  1/2  -1   2    -109.38692661       345272.086     0.997
                                                      0.140    -0.000

   1   2s1/2 -1/2  -1  12      -6.74520789       -23341.004    -1.000
   1   2s1/2  1/2  -1   3      -6.74511243        23340.998     1.000
                                                     -0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.95656332        -3544.867    -1.000
   1   2p3/2 -1/2  -2   4      -3.95652466        -1185.180    -0.330
   1   2p1/2 -1/2   1   5      -3.98881922        -6003.344     0.330
   1   2p3/2  1/2  -2   3      -3.95648609         1178.105     0.336
   1   2p1/2  1/2   1   3      -3.98885777         6010.404    -0.336
   1   2p3/2  3/2  -2   3      -3.95644761         3544.882     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.134
                                      (S)             0.133
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63145225     -1761359.596    -0.992
   2   1s1/2  1/2  -1   2    -355.63143370      1761359.593     0.992
                                                     -0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.13766778      -154138.559    -0.999
   2   2s1/2  1/2  -1   3     -38.13740774       154139.883     0.999
                                                      1.324    -0.000

   2   2p3/2 -3/2  -2  10     -31.27105714       -25848.487    -0.998
   2   2p3/2 -1/2  -2   3     -31.27098697        -8619.794    -0.332
   2   2p1/2 -1/2   1   5     -31.69395710       -45068.313     0.331
   2   2p3/2  1/2  -2   3     -31.27091682         8612.611     0.333
   2   2p1/2  1/2   1   3     -31.69402600        45075.267    -0.332
   2   2p3/2  3/2  -2   3     -31.27084669        25848.713     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37059696       -21229.124    -1.000
   2   3s1/2  1/2  -1   3      -3.36984284        21228.971     1.000
                                                     -0.154     0.000

   2   3p3/2 -3/2  -2  14      -1.63850293        -2967.827    -1.000
   2   3p3/2 -1/2  -2   4      -1.63825050        -1002.540    -0.319
   2   3p1/2 -1/2   1   5      -1.68612739        -5176.359     0.319
   2   3p3/2  1/2  -2   3      -1.63800070          976.587     0.347
   2   3p1/2  1/2   1   3      -1.68637745         5202.342    -0.347
   2   3p3/2  3/2  -2   3      -1.63775346         2967.791     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.158
                                      (S)             1.167
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000632

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04255012     -2023737.617    -0.991
   3   1s1/2  1/2  -1   2    -392.04252064      2023737.741     0.991
                                                      0.123    -0.000

   3   2s1/2 -1/2  -1   7     -42.99344467      -180167.120    -0.998
   3   2s1/2  1/2  -1   3     -42.99264500       180171.374     0.998
                                                      4.254    -0.000

   3   2p3/2 -3/2  -2   9     -35.59806616       -30278.261    -0.998
   3   2p3/2 -1/2  -2   3     -35.59785338       -10103.261    -0.332
   3   2p1/2 -1/2   1   5     -36.11798346       -53007.830     0.331
   3   2p3/2  1/2  -2   3     -35.59764077        10082.523     0.334
   3   2p1/2  1/2   1   3     -36.11819187        53027.839    -0.333
   3   2p3/2  3/2  -2   3     -35.59742833        30278.980     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93475722       -25400.406    -1.000
   3   3s1/2  1/2  -1   3      -3.93266844        25399.236     1.000
                                                     -1.170     0.000

   3   3p3/2 -3/2  -2  14      -2.01696439        -3601.598    -1.000
   3   3p3/2 -1/2  -2   4      -2.01626407        -1235.979    -0.303
   3   3p1/2 -1/2   1   5      -2.07707851        -6290.425     0.303
   3   3p3/2  1/2  -2   4      -2.01557956         1168.295     0.362
   3   3p1/2  1/2   1   4      -2.07776472         6358.365    -0.362
   3   3p3/2  3/2  -2   3      -2.01490982         3601.335     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.190
                                      (S)             3.207
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000687

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22313127     -2312168.575    -0.990
   4   1s1/2  1/2  -1   2    -430.22315929      2312167.053     0.990
                                                     -1.523     0.000

   4   2s1/2 -1/2  -1   7     -48.05693549      -209153.816    -0.998
   4   2s1/2  1/2  -1   3     -48.06612767       209102.533     0.998
                                                    -51.284     0.000

   4   2p3/2 -3/2  -2   9     -40.11349242       -35194.838    -0.998
   4   2p3/2 -1/2  -2   4     -40.11587347       -11620.348    -0.343
   4   2p1/2 -1/2   1   5     -40.75195225       -61995.419     0.341
   4   2p3/2  1/2  -2   3     -40.11827205        11843.720     0.323
   4   2p1/2  1/2   1   3     -40.74960691        61780.838    -0.322
   4   2p3/2  3/2  -2   3     -40.12068856        35186.178     0.998
                                                      0.131     0.000

   4   3s1/2 -1/2  -1  11      -4.47870214       -29950.540    -1.000
   4   3s1/2  1/2  -1   3      -4.50037926        29972.395     1.000
                                                     21.856    -0.000

   4   3p3/2 -3/2  -2  13      -2.37177183        -4285.874    -1.000
   4   3p3/2 -1/2  -2   4      -2.37763134        -1216.919    -0.542
   4   3p1/2 -1/2   1   5      -2.46378618        -7784.315     0.542
   4   3p3/2  1/2  -2   4      -2.38442992         1897.436     0.062
   4   3p1/2  1/2   1   4      -2.45695599         7098.861    -0.061
   4   3p3/2  3/2  -2   3      -2.39284905         4290.821     1.000
                                                      0.011    -0.000

  ---------------------------------------------------------
                                                    -30.809
                                      (S)           -30.951
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002405

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40995568      -345275.162    -0.997
   5   1s1/2  1/2  -1   2    -109.40988004       345275.276     0.997
                                                      0.114    -0.000

   5   2s1/2 -1/2  -1  12      -6.76251510       -23353.283    -1.000
   5   2s1/2  1/2  -1   3      -6.76242487        23353.276     1.000
                                                     -0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97402602        -3547.796    -1.000
   5   2p3/2 -1/2  -2   4      -3.97398970        -1185.940    -0.330
   5   2p1/2 -1/2   1   5      -4.00631528        -6008.470     0.330
   5   2p3/2  1/2  -2   3      -3.97395347         1179.294     0.336
   5   2p1/2  1/2   1   3      -4.00635149         6015.102    -0.336
   5   2p3/2  3/2  -2   3      -3.97391731         3547.810     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    -355.65462909     -1761357.054    -0.992
   6   1s1/2  1/2  -1   2    -355.65460964      1761357.099     0.992
                                                      0.045    -0.000

   6   2s1/2 -1/2  -1   8     -38.16348613      -154135.706    -0.999
   6   2s1/2  1/2  -1   3     -38.16304571       154138.010     0.999
                                                      2.304    -0.000

   6   2p3/2 -3/2  -2  10     -31.29658604       -25847.602    -0.998
   6   2p3/2 -1/2  -2   3     -31.29646792        -8621.983    -0.332
   6   2p1/2 -1/2   1   5     -31.71937518       -45064.523     0.331
   6   2p3/2  1/2  -2   3     -31.29634986         8609.897     0.334
   6   2p1/2  1/2   1   3     -31.71949107        45076.213    -0.333
   6   2p3/2  3/2  -2   3     -31.29623186        25847.993     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39130978       -21261.340    -1.000
   6   3s1/2  1/2  -1   3      -3.39001692        21261.113     1.000
                                                     -0.227     0.000

   6   3p3/2 -3/2  -2  14      -1.65751199        -2975.284    -1.000
   6   3p3/2 -1/2  -2   4      -1.65707605        -1014.846    -0.309
   6   3p1/2 -1/2   1   5      -1.70493750        -5179.212     0.309
   6   3p3/2  1/2  -2   4      -1.65664791          970.377     0.357
   6   3p1/2  1/2   1   4      -1.70536607         5223.728    -0.356
   6   3p3/2  3/2  -2   3      -1.65622716         2975.225     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.106
                                      (S)             2.121
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000928

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06336155     -2023736.768    -0.991
   7   1s1/2  1/2  -1   2    -392.06333244      2023736.939     0.991
                                                      0.171    -0.000

   7   2s1/2 -1/2  -1   7     -43.01574456      -180164.401    -0.998
   7   2s1/2  1/2  -1   3     -43.01468976       180170.060     0.998
                                                      5.658    -0.000

   7   2p3/2 -3/2  -2   9     -35.62016803       -30277.584    -0.998
   7   2p3/2 -1/2  -2   3     -35.61988822       -10106.352    -0.331
   7   2p1/2 -1/2   1   5     -36.13994136       -53003.694     0.330
   7   2p3/2  1/2  -2   3     -35.61960870        10079.088     0.334
   7   2p1/2  1/2   1   3     -36.14021530        53029.988    -0.333
   7   2p3/2  3/2  -2   3     -35.61932947        30278.542     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.95456814       -25423.383    -1.000
   7   3s1/2  1/2  -1   3      -3.95182294        25421.763     1.000
                                                     -1.620     0.000

   7   3p3/2 -3/2  -2  14      -2.03561730        -3607.285    -1.000
   7   3p3/2 -1/2  -2   4      -2.03469191        -1249.606    -0.293
   7   3p1/2 -1/2   1   5      -2.09543180        -6288.182     0.293
   7   3p3/2  1/2  -2   4      -2.03379395         1160.788     0.371
   7   3p1/2  1/2   1   4      -2.09633212         6377.362    -0.371
   7   3p3/2  3/2  -2   3      -2.03292113         3606.914     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.188
                                      (S)             4.209
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000736

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.23504111     -2312170.518    -0.990
   8   1s1/2  1/2  -1   2    -430.23509623      2312168.525     0.990
                                                     -1.993     0.000

   8   2s1/2 -1/2  -1   7     -48.06736371      -209159.990    -0.998
   8   2s1/2  1/2  -1   3     -48.07917026       209094.314     0.998
                                                    -65.676     0.000

   8   2p3/2 -3/2  -2   9     -40.12416779       -35195.924    -0.998
   8   2p3/2 -1/2  -2   4     -40.12722206       -11589.633    -0.345
   8   2p1/2 -1/2   1   5     -40.76399895       -62024.641     0.344
   8   2p3/2  1/2  -2   3     -40.13030520        11876.781     0.320
   8   2p1/2  1/2   1   3     -40.76098398        61748.754    -0.319
   8   2p3/2  3/2  -2   3     -40.13341807        35184.831     0.998
                                                      0.168     0.000

   8   3s1/2 -1/2  -1  11      -4.48741684       -29956.671    -1.000
   8   3s1/2  1/2  -1   3      -4.51522045        29984.421     1.000
                                                     27.751    -0.000

   8   3p3/2 -3/2  -2  13      -2.37997938        -4287.866    -1.000
   8   3p3/2 -1/2  -2   4      -2.38713515        -1192.724    -0.588
   8   3p1/2 -1/2   1   5      -2.47673376        -7814.507     0.588
   8   3p3/2  1/2  -2   4      -2.39568421         2077.256    -0.021
   8   3p1/2  1/2   1   4      -2.46814466         6923.710     0.021
   8   3p3/2  3/2  -2   3      -2.40702750         4294.139     1.000
                                                      0.008    -0.000

  ---------------------------------------------------------
                                                    -39.741
                                      (S)           -39.918
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002536


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0325717524
                  INT       -0.0325717524     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006038058
                  INT       -0.0006038058     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000088962
                  INT        0.0000088962     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240794826
                  INT       -0.0240794826     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003154817
                  INT       -0.0003154817     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002900890
                  INT       -0.0002900890     RAT   1.0000000000
 IT   3  charge   DNS        0.0007065116
                  INT        0.0007065116     RAT   1.0000000000
 IT   3  spin     DNS       -0.0029977510
                  INT       -0.0029977510     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000828622
                  INT       -0.0000828622     RAT   1.0000000000
 IT   4  charge   DNS        0.0141989961
                  INT        0.0141989961     RAT   1.0000000000
 IT   4  spin     DNS       -0.0029606423
                  INT       -0.0029606423     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001277192
                  INT        0.0001277192     RAT   1.0000000000
 IT   5  charge   DNS       -0.0330240214
                  INT       -0.0330240214     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004119100
                  INT       -0.0004119100     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000152436
                  INT       -0.0000152436     RAT   1.0000000000
 IT   6  charge   DNS       -0.0502251369
                  INT       -0.0502251369     RAT   1.0000000000
 IT   6  spin     DNS       -0.0025555815
                  INT       -0.0025555815     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000818771
                  INT       -0.0000818771     RAT   1.0000000000
 IT   7  charge   DNS       -0.0438455705
                  INT       -0.0438455705     RAT   1.0000000000
 IT   7  spin     DNS       -0.0045366168
                  INT       -0.0045366168     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000412678
                  INT       -0.0000412678     RAT   1.0000000000
 IT   8  charge   DNS       -0.0278403355
                  INT       -0.0278403355     RAT   1.0000000000
 IT   8  spin     DNS        0.0033666967
                  INT        0.0033666967     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005158584
                  INT       -0.0005158584     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0090486265
 <SCF>:     TOTDOSEF    30.3102608488  TOTDOSEFX   30.3102608488

 <CHRDNS>:  TOTNOS       9.0090486265  DQ           0.0090486265
 <CHRDNS>:  TOTDOS      30.3102608488  TOTDOSX     30.3102608488


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00904863 els.
 E_F CORRECTION     -0.00029853
 NEW FERMI ENERGY    0.69978556


  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    0.1283   1.0510    0.0011  -0.0014  -0.00000  0.00000    -3.91 s      0.13
  p    1.5521   1.5340   -0.0351  -0.0061   0.00114  0.00000     0.03 ns     0.00
  d    1.4843   0.3222    0.0078   0.0011  -0.00404 -0.00005    -0.01 cor    0.13
  f    0.3709   0.0597   -0.0032   0.0005  -0.00094  0.00002   -0.01
 sum   3.5355   2.9669   -0.0295  -0.0060  -0.00385 -0.00004    -3.90 v+c   -3.77
 E_band         1.28742795 [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    0.1650   0.5637   -0.0022  -0.0016   0.00000  0.00000    -7.97 s      1.17
  p    2.6417   0.6623   -0.1646  -0.0008   0.00128 -0.00006    -0.07 ns    -0.01
  d   17.2004   2.6039   -0.6231  -0.0172   0.03751 -0.00109    -0.17 cor    1.16
  f    0.3794   0.0666   -0.0035   0.0004  -0.00077  0.00002   -0.01
 sum  20.3866   3.8964   -0.7935  -0.0192   0.03802 -0.00113    -8.22 v+c   -7.06
 E_band         2.22054025 [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    0.1602   0.6063   -0.0017  -0.0019   0.00000  0.00000    -9.42 s      3.21
  p    2.4582   0.7278   -0.1460  -0.0020   0.00151 -0.00005    -0.04 ns    -0.02
  d   17.7005   3.5911   -0.4576  -0.0453   0.04880 -0.00003     0.14 cor    3.19
  f    0.3658   0.0633   -0.0034   0.0004  -0.00078  0.00002   -0.01
 sum  20.6847   4.9885   -0.6086  -0.0488   0.04953 -0.00006    -9.32 v+c   -6.13
 E_band         2.87035971 [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    0.1596   0.6399   -0.0023   0.0016   0.00000 -0.00000    11.31 s    -30.95
  p    2.3908   0.7699   -0.1499   0.0032   0.00177 -0.00009    -0.14 ns     0.14
  d   16.3612   4.5961   -1.3349   0.1968   0.11838 -0.00204    -1.57 cor  -30.81
  f    0.3529   0.0605   -0.0024   0.0005  -0.00073  0.00002   -0.01
 sum  19.2645   6.0663   -1.4895   0.2021   0.11942 -0.00211     9.60 v+c  -21.21
 E_band         3.50283750 [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    0.2400   1.0404    0.0062  -0.0015  -0.00000  0.00000    -4.15 s      0.11
  p    1.4839   1.5407   -0.0271  -0.0055   0.00061  0.00000     0.03 ns     0.00
  d    1.9152   0.3701   -0.0655   0.0015  -0.00556 -0.00015    -0.02 cor    0.11
  f    0.3387   0.0627   -0.0140   0.0005  -0.00128  0.00000   -0.01
 sum   3.9777   3.0138   -0.1005  -0.0051  -0.00622 -0.00014    -4.15 v+c   -4.04
 E_band         1.26688986 [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    0.2171   0.5523    0.0003  -0.0014  -0.00000  0.00000    -6.96 s      2.12
  p    2.0596   0.7250   -0.1089  -0.0014   0.00091 -0.00002    -0.01 ns    -0.02
  d   11.9524   2.5919   -0.2825  -0.0263   0.01237 -0.00050    -0.03 cor    2.11
  f    0.3694   0.0687   -0.0149   0.0005  -0.00134 -0.00000   -0.01
 sum  14.5985   3.9379   -0.4059  -0.0287   0.01193 -0.00052    -7.01 v+c   -4.90
 E_band         2.16512625 [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    0.2195   0.5928    0.0009  -0.0017  -0.00000  0.00000    -8.54 s      4.21
  p    1.9638   0.7831   -0.0971  -0.0023   0.00089 -0.00001     0.01 ns    -0.02
  d   16.8387   3.5861   -0.1198  -0.0556   0.00787  0.00011     0.21 cor    4.19
  f    0.3545   0.0656   -0.0144   0.0005  -0.00130 -0.00000   -0.01
 sum  19.3766   5.0277   -0.2304  -0.0592   0.00746  0.00009    -8.33 v+c   -4.14
 E_band         2.80803968 [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    0.2253   0.6220    0.0006   0.0028  -0.00000 -0.00000    17.15 s    -39.92
  p    1.9478   0.8160   -0.1027   0.0044   0.00107 -0.00006    -0.12 ns     0.18
  d   21.3682   4.6058    0.4627   0.3335   0.13636 -0.00515    -3.38 cor  -39.74
  f    0.3406   0.0627   -0.0131   0.0006  -0.00124  0.00000   -0.01
 sum  23.8819   6.1065    0.3475   0.3413   0.13619 -0.00522    13.64 v+c  -26.10
 E_band         3.45673474 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.3103   9.0000             0.0895           -0.00210
 E_band         4.88795721 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.966880405491347     
 <SCF>:   QEL    21.896447486225568     
 <SCF>:   QEL    22.988483023357173     
 <SCF>:   QEL    24.066340097847821     
 <SCF>:   QEL    13.013827678487099     
 <SCF>:   QEL    21.937912473518711     
 <SCF>:   QEL    23.027670377951058     
 <SCF>:   QEL    24.106519284757191     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96688  -0.03312   0.00000    1  -0.00841   0.00589
       2   721  22  21.89645  -0.10355   0.00000    1  -0.00841   0.00589
       3   721  23  22.98848  -0.01152  -0.00000    1  -0.00841   0.00589
       4   721  24  24.06634   0.06634   0.00000    1  -0.00841   0.00589
       5   721  13  13.01383   0.01383  -0.00000    2   0.00841  -0.00589
       6   721  22  21.93791  -0.06209   0.00000    2   0.00841  -0.00589
       7   721  23  23.02767   0.02767   0.00000    2   0.00841  -0.00589
       8   721  24  24.10652   0.10652  -0.00000    2   0.00841  -0.00589

     total energy       -3090.30193319

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750936
 *******************************************************************************

     rms-error for type  1:  V =  1.6628D-02     B =  2.0160D-04
     rms-error for type  2:  V =  4.2042D-03     B =  1.4599D-03
     rms-error for type  3:  V =  1.4909D-02     B =  2.5852D-03
     rms-error for type  4:  V =  1.4898D-02     B =  1.9281D-02
     rms-error for type  5:  V =  2.8794D-02     B =  5.4232D-04
     rms-error for type  6:  V =  8.9926D-03     B =  1.4437D-03
     rms-error for type  7:  V =  9.6823D-03     B =  2.6670D-03
     rms-error for type  8:  V =  1.2512D-02     B =  1.2712D-02
     iter.  17     average:  V =  2.8794D-02     B =  1.9281D-02

     execution time for last iteration        13.694 sec


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


 *******************************************************************************
  17 ERR 0.288E-01 0.193E-01 EF  0.69979 -0.00030 D  30.310 M   0.0895  -0.0021
     ETOT      -3090.30193319    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.387491     2     2    core     -
          Al     1  13   2  s  1/2      -6.746628     2     4    core     -
          Al     1  13   2  p  1/2      -3.990204
          Al     1  13   2  p  3/2      -3.957872     6    10    core     -

          Ti     2  22   1  s  1/2    -355.629965     2     2    core     -
          Ti     2  22   2  s  1/2     -38.137081     2     4    core     -
          Ti     2  22   2  p  1/2     -31.693405
          Ti     2  22   2  p  3/2     -31.270374     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370466     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686481
          Ti     2  22   3  p  3/2      -1.638360     6    18    core     -

          V      3  23   1  s  1/2    -392.040348     2     2    core     -
          V      3  23   2  s  1/2     -42.992048     2     4    core     -
          V      3  23   2  p  1/2     -36.116932
          V      3  23   2  p  3/2     -35.596602     6    10    core     -
          V      3  23   3  s  1/2      -3.933846     2    12    core     -
          V      3  23   3  p  1/2      -2.077545
          V      3  23   3  p  3/2      -2.016080     6    18    core     -

          Cr     4  24   1  s  1/2    -430.218623     2     2    core     -
          Cr     4  24   2  s  1/2     -48.059003     2     4    core     -
          Cr     4  24   2  p  1/2     -40.747956
          Cr     4  24   2  p  3/2     -40.114306     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489602     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459176
          Cr     4  24   3  p  3/2      -2.382410     6    18    core     -

          Al     5  13   1  s  1/2    -109.409771     2     2    core     -
          Al     5  13   2  s  1/2      -6.763324     2     4    core     -
          Al     5  13   2  p  1/2      -4.007081
          Al     5  13   2  p  3/2      -3.974721     6    10    core     -

          Ti     6  22   1  s  1/2    -355.653232     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162794     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718843
          Ti     6  22   2  p  3/2     -31.295827     6    10    core     -
          Ti     6  22   3  s  1/2      -3.390845     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705316
          Ti     6  22   3  p  3/2      -1.657042     6    18    core     -

          V      7  23   1  s  1/2    -392.061504     2     2    core     -
          V      7  23   2  s  1/2     -43.014385     2     4    core     -
          V      7  23   2  p  1/2     -36.139109
          V      7  23   2  p  3/2     -35.618789     6    10    core     -
          V      7  23   3  s  1/2      -3.953314     2    12    core     -
          V      7  23   3  p  1/2      -2.095979
          V      7  23   3  p  3/2      -2.034397     6    18    core     -

          Cr     8  24   1  s  1/2    -430.231067     2     2    core     -
          Cr     8  24   2  s  1/2     -48.071059     2     4    core     -
          Cr     8  24   2  p  1/2     -40.760005
          Cr     8  24   2  p  3/2     -40.126355     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501422     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470465
          Cr     8  24   3  p  3/2      -2.393636     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38753064      -345271.762    -0.997
   1   1s1/2  1/2  -1   2    -109.38745113       345271.904     0.997
                                                      0.142    -0.000

   1   2s1/2 -1/2  -1  12      -6.74667575       -23340.546    -1.000
   1   2s1/2  1/2  -1   3      -6.74657968        23340.539     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.95793028        -3544.739    -1.000
   1   2p3/2 -1/2  -2   4      -3.95789135        -1185.163    -0.330
   1   2p1/2 -1/2   1   5      -3.99018422        -6003.100     0.330
   1   2p3/2  1/2  -2   3      -3.95785250         1178.038     0.336
   1   2p1/2  1/2   1   3      -3.99022304         6010.209    -0.336
   1   2p3/2  3/2  -2   3      -3.95781375         3544.755     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.136
                                      (S)             0.135
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62997368     -1761358.513    -0.992
   2   1s1/2  1/2  -1   2    -355.62995535      1761358.510     0.992
                                                     -0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.13721738      -154136.581    -0.999
   2   2s1/2  1/2  -1   3     -38.13694393       154137.979     0.999
                                                      1.399    -0.000

   2   2p3/2 -3/2  -2  10     -31.27048414       -25848.024    -0.998
   2   2p3/2 -1/2  -2   3     -31.27041047        -8619.821    -0.332
   2   2p1/2 -1/2   1   5     -31.69336876       -45067.347     0.331
   2   2p3/2  1/2  -2   3     -31.27033682         8612.280     0.333
   2   2p1/2  1/2   1   3     -31.69344109        45074.647    -0.332
   2   2p3/2  3/2  -2   3     -31.27026319        25848.262     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37086283       -21228.718    -1.000
   2   3s1/2  1/2  -1   3      -3.37006876        21228.559     1.000
                                                     -0.159     0.000

   2   3p3/2 -3/2  -2  14      -1.63875437        -2967.788    -1.000
   2   3p3/2 -1/2  -2   4      -1.63848843        -1003.246    -0.319
   2   3p1/2 -1/2   1   5      -1.68635194        -5175.562     0.318
   2   3p3/2  1/2  -2   3      -1.63822541          975.918     0.348
   2   3p1/2  1/2   1   3      -1.68661523         5202.920    -0.348
   2   3p3/2  3/2  -2   3      -1.63796522         2967.751     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.226
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000665

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04036314     -2023736.336    -0.991
   3   1s1/2  1/2  -1   2    -392.04033377      2023736.464     0.991
                                                      0.128    -0.000

   3   2s1/2 -1/2  -1   7     -42.99247095      -180164.418    -0.998
   3   2s1/2  1/2  -1   3     -42.99162604       180168.922     0.998
                                                      4.505    -0.000

   3   2p3/2 -3/2  -2   9     -35.59693912       -30277.655    -0.998
   3   2p3/2 -1/2  -2   3     -35.59671450       -10103.645    -0.332
   3   2p1/2 -1/2   1   5     -36.11682172       -53006.256     0.331
   3   2p3/2  1/2  -2   3     -35.59649006        10081.753     0.334
   3   2p1/2  1/2   1   3     -36.11704171        53027.376    -0.333
   3   2p3/2  3/2  -2   3     -35.59626581        30278.417     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.93494837       -25398.927    -1.000
   3   3s1/2  1/2  -1   3      -3.93274271        25397.678     1.000
                                                     -1.249     0.000

   3   3p3/2 -3/2  -2  14      -2.01716487        -3601.342    -1.000
   3   3p3/2 -1/2  -2   4      -2.01642465        -1237.965    -0.301
   3   3p1/2 -1/2   1   5      -2.07719973        -6287.871     0.301
   3   3p3/2  1/2  -2   4      -2.01570207         1166.509     0.364
   3   3p1/2  1/2   1   4      -2.07792412         6359.599    -0.364
   3   3p3/2  3/2  -2   3      -2.01499593         3601.061     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.366
                                      (S)             3.384
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000722

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21861239     -2312165.996    -0.990
   4   1s1/2  1/2  -1   2    -430.21863379      2312164.559     0.990
                                                     -1.437     0.000

   4   2s1/2 -1/2  -1   7     -48.05462399      -209147.551    -0.998
   4   2s1/2  1/2  -1   3     -48.06338290       209098.635     0.998
                                                    -48.916     0.000

   4   2p3/2 -3/2  -2   9     -40.11087904       -35193.554    -0.998
   4   2p3/2 -1/2  -2   4     -40.11314793       -11625.113    -0.342
   4   2p1/2 -1/2   1   5     -40.74908931       -61988.611     0.341
   4   2p3/2  1/2  -2   3     -40.11543274        11837.887     0.323
   4   2p1/2  1/2   1   3     -40.74685529        61784.222    -0.322
   4   2p3/2  3/2  -2   3     -40.11773381        35185.294     0.998
                                                      0.125     0.000

   4   3s1/2 -1/2  -1  11      -4.47928507       -29946.754    -1.000
   4   3s1/2  1/2  -1   3      -4.49992009        29967.770     1.000
                                                     21.016    -0.000

   4   3p3/2 -3/2  -2  13      -2.37238103        -4285.207    -1.000
   4   3p3/2 -1/2  -2   4      -2.37800508        -1222.226    -0.534
   4   3p1/2 -1/2   1   5      -2.46359680        -7777.302     0.533
   4   3p3/2  1/2  -2   4      -2.38449445         1868.447     0.076
   4   3p1/2  1/2   1   4      -2.45707706         7126.334    -0.075
   4   3p3/2  3/2  -2   3      -2.39243900         4289.963     1.000
                                                      0.010    -0.000

  ---------------------------------------------------------
                                                    -29.202
                                      (S)           -29.337
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002284

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40980868      -345274.966    -0.997
   5   1s1/2  1/2  -1   2    -109.40973277       345275.082     0.997
                                                      0.116    -0.000

   5   2s1/2 -1/2  -1  12      -6.76336881       -23352.684    -1.000
   5   2s1/2  1/2  -1   3      -6.76327825        23352.677     1.000
                                                     -0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.97477574        -3547.637    -1.000
   5   2p3/2 -1/2  -2   4      -3.97473926        -1185.902    -0.330
   5   2p1/2 -1/2   1   5      -4.00706295        -6008.183     0.330
   5   2p3/2  1/2  -2   3      -3.97470286         1179.226     0.336
   5   2p1/2  1/2   1   3      -4.00709933         6014.844    -0.336
   5   2p3/2  3/2  -2   3      -3.97466655         3547.651     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    -355.65324126     -1761356.147    -0.992
   6   1s1/2  1/2  -1   2    -355.65322211      1761356.193     0.992
                                                      0.046    -0.000

   6   2s1/2 -1/2  -1   8     -38.16302092      -154133.930    -0.999
   6   2s1/2  1/2  -1   3     -38.16256694       154136.310     0.999
                                                      2.380    -0.000

   6   2p3/2 -3/2  -2  10     -31.29600919       -25847.183    -0.998
   6   2p3/2 -1/2  -2   3     -31.29588752        -8622.028    -0.332
   6   2p1/2 -1/2   1   5     -31.71878373       -45063.633     0.331
   6   2p3/2  1/2  -2   3     -31.29576592         8609.579     0.334
   6   2p1/2  1/2   1   3     -31.71890309        45075.673    -0.333
   6   2p3/2  3/2  -2   3     -31.29564439        25847.588     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39151177       -21260.855    -1.000
   6   3s1/2  1/2  -1   3      -3.39017891        21260.618     1.000
                                                     -0.237     0.000

   6   3p3/2 -3/2  -2  14      -1.65770425        -2975.225    -1.000
   6   3p3/2 -1/2  -2   4      -1.65725460        -1015.566    -0.309
   6   3p1/2 -1/2   1   5      -1.70510272        -5178.358     0.308
   6   3p3/2  1/2  -2   4      -1.65681325          969.724     0.357
   6   3p1/2  1/2   1   4      -1.70554452         5224.250    -0.357
   6   3p3/2  3/2  -2   3      -1.65637977         2975.164     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.173
                                      (S)             2.189
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000957

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06151861     -2023735.745    -0.991
   7   1s1/2  1/2  -1   2    -392.06148972      2023735.922     0.991
                                                      0.177    -0.000

   7   2s1/2 -1/2  -1   7     -43.01493654      -180162.105    -0.998
   7   2s1/2  1/2  -1   3     -43.01383273       180168.036     0.998
                                                      5.931    -0.000

   7   2p3/2 -3/2  -2   9     -35.61922755       -30277.066    -0.998
   7   2p3/2 -1/2  -2   3     -35.61893490       -10106.814    -0.331
   7   2p1/2 -1/2   1   5     -36.13896595       -53002.229     0.330
   7   2p3/2  1/2  -2   3     -35.61864257        10078.301     0.334
   7   2p1/2  1/2   1   3     -36.13925242        53029.726    -0.333
   7   2p3/2  3/2  -2   3     -35.61835056        30278.070     0.998
                                                     -0.013    -0.000

   7   3s1/2 -1/2  -1  10      -3.95474924       -25422.092    -1.000
   7   3s1/2  1/2  -1   3      -3.95187804        25420.381     1.000
                                                     -1.711     0.000

   7   3p3/2 -3/2  -2  14      -2.03580635        -3607.063    -1.000
   7   3p3/2 -1/2  -2   4      -2.03483741        -1251.824    -0.292
   7   3p1/2 -1/2   1   5      -2.09553706        -6285.462     0.291
   7   3p3/2  1/2  -2   4      -2.03389853         1158.943     0.373
   7   3p1/2  1/2   1   4      -2.09647844         6378.726    -0.373
   7   3p3/2  3/2  -2   3      -2.03298707         3606.670     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.374
                                      (S)             4.396
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000768

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.23104228     -2312168.232    -0.990
   8   1s1/2  1/2  -1   2    -430.23109204      2312166.291     0.990
                                                     -1.940     0.000

   8   2s1/2 -1/2  -1   7     -48.06527252      -209154.820    -0.998
   8   2s1/2  1/2  -1   3     -48.07684686       209090.394     0.998
                                                    -64.426     0.000

   8   2p3/2 -3/2  -2   9     -40.12182194       -35194.846    -0.998
   8   2p3/2 -1/2  -2   4     -40.12481609       -11592.040    -0.345
   8   2p1/2 -1/2   1   5     -40.76151072       -62020.325     0.344
   8   2p3/2  1/2  -2   3     -40.12783800        11873.482     0.320
   8   2p1/2  1/2   1   3     -40.75855570        61749.929    -0.319
   8   2p3/2  3/2  -2   3     -40.13088844        35183.964     0.998
                                                      0.165     0.000

   8   3s1/2 -1/2  -1  11      -4.48780460       -29953.148    -1.000
   8   3s1/2  1/2  -1   3      -4.51503900        29980.541     1.000
                                                     27.392    -0.000

   8   3p3/2 -3/2  -2  13      -2.38039221        -4287.244    -1.000
   8   3p3/2 -1/2  -2   4      -2.38743206        -1194.361    -0.584
   8   3p1/2 -1/2   1   5      -2.47669030        -7811.427     0.584
   8   3p3/2  1/2  -2   4      -2.39582164         2059.553    -0.013
   8   3p1/2  1/2   1   4      -2.46826123         6940.051     0.013
   8   3p3/2  3/2  -2   3      -2.40688072         4293.435     1.000
                                                      0.007    -0.000

  ---------------------------------------------------------
                                                    -38.802
                                      (S)           -38.974
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002479


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0325336826
                  INT       -0.0325336826     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005760383
                  INT       -0.0005760383     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000085310
                  INT        0.0000085310     RAT   1.0000000000
 IT   2  charge   DNS       -0.0242621665
                  INT       -0.0242621665     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003443152
                  INT       -0.0003443152     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002792249
                  INT       -0.0002792249     RAT   1.0000000000
 IT   3  charge   DNS        0.0006800216
                  INT        0.0006800216     RAT   1.0000000000
 IT   3  spin     DNS       -0.0029758886
                  INT       -0.0029758886     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000775261
                  INT       -0.0000775261     RAT   1.0000000000
 IT   4  charge   DNS        0.0143648608
                  INT        0.0143648608     RAT   1.0000000000
 IT   4  spin     DNS       -0.0028834286
                  INT       -0.0028834286     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001216912
                  INT        0.0001216912     RAT   1.0000000000
 IT   5  charge   DNS       -0.0330010099
                  INT       -0.0330010099     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003959303
                  INT       -0.0003959303     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000145524
                  INT       -0.0000145524     RAT   1.0000000000
 IT   6  charge   DNS       -0.0501762040
                  INT       -0.0501762040     RAT   1.0000000000
 IT   6  spin     DNS       -0.0024570177
                  INT       -0.0024570177     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000777504
                  INT       -0.0000777504     RAT   1.0000000000
 IT   7  charge   DNS       -0.0437469419
                  INT       -0.0437469419     RAT   1.0000000000
 IT   7  spin     DNS       -0.0043592909
                  INT       -0.0043592909     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000377681
                  INT       -0.0000377681     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277046145
                  INT       -0.0277046145     RAT   1.0000000000
 IT   8  spin     DNS        0.0034639732
                  INT        0.0034639732     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005032756
                  INT       -0.0005032756     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0044597123
 <SCF>:     TOTDOSEF    30.3595106924  TOTDOSEFX   30.3595106924

 <CHRDNS>:  TOTNOS       9.0044597123  DQ           0.0044597123
 <CHRDNS>:  TOTDOS      30.3595106924  TOTDOSX     30.3595106924


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00445971 els.
 E_F CORRECTION     -0.00014690
 NEW FERMI ENERGY    0.69963866


  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    0.1285   1.0513    0.0011  -0.0014  -0.00000  0.00000    -3.76 s      0.14
  p    1.5580   1.5344   -0.0325  -0.0059   0.00111  0.00000     0.03 ns     0.00
  d    1.4839   0.3221    0.0078   0.0011  -0.00392 -0.00005    -0.01 cor    0.14
  f    0.3709   0.0597   -0.0030   0.0005  -0.00092  0.00002   -0.01
 sum   3.5413   2.9675   -0.0265  -0.0058  -0.00373 -0.00004    -3.75 v+c   -3.61
 E_band         1.28719558 [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    0.1657   0.5636   -0.0020  -0.0016   0.00000  0.00000    -7.73 s      1.24
  p    2.6528   0.6620   -0.1567  -0.0008   0.00124 -0.00006    -0.07 ns    -0.01
  d   17.2388   2.6040   -0.6067  -0.0174   0.03645 -0.00104    -0.16 cor    1.23
  f    0.3796   0.0666   -0.0033   0.0004  -0.00075  0.00002   -0.01
 sum  20.4369   3.8962   -0.7686  -0.0193   0.03694 -0.00108    -7.97 v+c   -6.74
 E_band         2.21996301 [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    0.1607   0.6063   -0.0015  -0.0019   0.00000  0.00000    -9.23 s      3.38
  p    2.4691   0.7275   -0.1386  -0.0021   0.00146 -0.00005    -0.03 ns    -0.02
  d   17.7564   3.5914   -0.4339  -0.0458   0.04654  0.00001     0.16 cor    3.37
  f    0.3660   0.0633   -0.0032   0.0004  -0.00076  0.00002   -0.01
 sum  20.7523   4.9885   -0.5772  -0.0494   0.04723 -0.00002    -9.12 v+c   -5.75
 E_band         2.86974671 [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    0.1602   0.6398   -0.0020   0.0015   0.00000 -0.00000    10.59 s    -29.34
  p    2.4018   0.7696   -0.1423   0.0029   0.00171 -0.00009    -0.13 ns     0.13
  d   16.3973   4.5967   -1.2719   0.1864   0.11344 -0.00194    -1.49 cor  -29.20
  f    0.3531   0.0605   -0.0022   0.0005  -0.00071  0.00002   -0.01
 sum  19.3124   6.0666   -1.4185   0.1913   0.11443 -0.00200     8.96 v+c  -20.24
 E_band         3.50235409 [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    0.2401   1.0402    0.0060  -0.0014  -0.00000  0.00000    -3.92 s      0.11
  p    1.4895   1.5400   -0.0250  -0.0053   0.00059  0.00000     0.02 ns     0.00
  d    1.9167   0.3699   -0.0626   0.0013  -0.00529 -0.00014    -0.02 cor    0.11
  f    0.3393   0.0627   -0.0133   0.0004  -0.00122 -0.00000   -0.01
 sum   3.9856   3.0128   -0.0949  -0.0050  -0.00592 -0.00014    -3.92 v+c   -3.81
 E_band         1.26622369 [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    0.2175   0.5522    0.0005  -0.0014  -0.00000  0.00000    -6.74 s      2.19
  p    2.0675   0.7248   -0.1029  -0.0015   0.00087 -0.00002    -0.01 ns    -0.02
  d   11.9647   2.5917   -0.2641  -0.0259   0.01170 -0.00046    -0.03 cor    2.17
  f    0.3701   0.0687   -0.0142   0.0004  -0.00129 -0.00000   -0.01
 sum  14.6198   3.9374   -0.3808  -0.0283   0.01129 -0.00048    -6.79 v+c   -4.61
 E_band         2.16435965 [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    0.2199   0.5927    0.0010  -0.0017  -0.00000  0.00000    -8.37 s      4.40
  p    1.9715   0.7830   -0.0916  -0.0024   0.00085 -0.00001     0.01 ns    -0.02
  d   16.8474   3.5861   -0.1081  -0.0554   0.00718  0.00015     0.22 cor    4.37
  f    0.3552   0.0656   -0.0138   0.0004  -0.00124 -0.00000   -0.01
 sum  19.3939   5.0275   -0.2124  -0.0590   0.00678  0.00013    -8.14 v+c   -3.77
 E_band         2.80724966 [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    0.2256   0.6219    0.0007   0.0027  -0.00000 -0.00000    16.84 s    -38.97
  p    1.9556   0.8157   -0.0972   0.0043   0.00102 -0.00006    -0.12 ns     0.17
  d   21.3620   4.6064    0.4511   0.3275   0.13367 -0.00504    -3.32 cor  -38.80
  f    0.3412   0.0627   -0.0125   0.0006  -0.00119  0.00000   -0.01
 sum  23.8845   6.1067    0.3421   0.3351   0.13350 -0.00510    13.41 v+c  -25.40
 E_band         3.45612555 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.3595   9.0000             0.0853           -0.00201
 E_band         4.88681477 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.967466991998842     
 <SCF>:   QEL    21.896203489470587     
 <SCF>:   QEL    22.988473434922259     
 <SCF>:   QEL    24.066578465809304     
 <SCF>:   QEL    13.012778999852689     
 <SCF>:   QEL    21.937422563096515     
 <SCF>:   QEL    23.027473119376449     
 <SCF>:   QEL    24.106717798675714     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96747  -0.03253  -0.00000    1  -0.00813   0.00569
       2   721  22  21.89620  -0.10380  -0.00000    1  -0.00813   0.00569
       3   721  23  22.98847  -0.01153   0.00000    1  -0.00813   0.00569
       4   721  24  24.06658   0.06658   0.00000    1  -0.00813   0.00569
       5   721  13  13.01278   0.01278   0.00000    2   0.00813  -0.00569
       6   721  22  21.93742  -0.06258   0.00000    2   0.00813  -0.00569
       7   721  23  23.02747   0.02747  -0.00000    2   0.00813  -0.00569
       8   721  24  24.10672   0.10672  -0.00000    2   0.00813  -0.00569

     total energy       -3090.30195111

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750904
 *******************************************************************************

     rms-error for type  1:  V =  1.5026D-02     B =  1.2770D-04
     rms-error for type  2:  V =  3.7148D-03     B =  1.3491D-03
     rms-error for type  3:  V =  1.6444D-02     B =  2.3259D-03
     rms-error for type  4:  V =  1.3597D-02     B =  1.8021D-02
     rms-error for type  5:  V =  1.7365D-02     B =  5.3645D-04
     rms-error for type  6:  V =  6.6993D-03     B =  1.1737D-03
     rms-error for type  7:  V =  7.5612D-03     B =  2.2470D-03
     rms-error for type  8:  V =  7.6604D-03     B =  1.1759D-02
     iter.  18     average:  V =  1.7365D-02     B =  1.8021D-02

     execution time for last iteration        13.684 sec


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


 *******************************************************************************
  18 ERR 0.174E-01 0.180E-01 EF  0.69964 -0.00015 D  30.360 M   0.0853  -0.0020
     ETOT      -3090.30195111    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.639

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387931     2     2    core     -
          Al     1  13   2  s  1/2      -6.748441     2     4    core     -
          Al     1  13   2  p  1/2      -3.991869
          Al     1  13   2  p  3/2      -3.959540     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627587     2     2    core     -
          Ti     2  22   2  s  1/2     -38.136131     2     4    core     -
          Ti     2  22   2  p  1/2     -31.692272
          Ti     2  22   2  p  3/2     -31.269252     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370667     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686677
          Ti     2  22   3  p  3/2      -1.638559     6    18    core     -

          V      3  23   1  s  1/2    -392.037001     2     2    core     -
          V      3  23   2  s  1/2     -42.990334     2     4    core     -
          V      3  23   2  p  1/2     -36.114995
          V      3  23   2  p  3/2     -35.594681     6    10    core     -
          V      3  23   3  s  1/2      -3.933871     2    12    core     -
          V      3  23   3  p  1/2      -2.077595
          V      3  23   3  p  3/2      -2.016139     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212355     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055347     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743933
          Cr     4  24   2  p  3/2     -40.110311     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489570     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459187
          Cr     4  24   3  p  3/2      -2.382441     6    18    core     -

          Al     5  13   1  s  1/2    -109.409669     2     2    core     -
          Al     5  13   2  s  1/2      -6.764598     2     4    core     -
          Al     5  13   2  p  1/2      -4.008208
          Al     5  13   2  p  3/2      -3.975850     6    10    core     -

          Ti     6  22   1  s  1/2    -355.651056     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161880     2     4    core     -
          Ti     6  22   2  p  1/2     -31.717766
          Ti     6  22   2  p  3/2     -31.294760     6    10    core     -
          Ti     6  22   3  s  1/2      -3.390949     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705415
          Ti     6  22   3  p  3/2      -1.657144     6    18    core     -

          V      7  23   1  s  1/2    -392.058753     2     2    core     -
          V      7  23   2  s  1/2     -43.013002     2     4    core     -
          V      7  23   2  p  1/2     -36.137538
          V      7  23   2  p  3/2     -35.617232     6    10    core     -
          V      7  23   3  s  1/2      -3.953343     2    12    core     -
          V      7  23   3  p  1/2      -2.096025
          V      7  23   3  p  3/2      -2.034450     6    18    core     -

          Cr     8  24   1  s  1/2    -430.225630     2     2    core     -
          Cr     8  24   2  s  1/2     -48.067952     2     4    core     -
          Cr     8  24   2  p  1/2     -40.756570
          Cr     8  24   2  p  3/2     -40.122946     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501484     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470558
          Cr     8  24   3  p  3/2      -2.393746     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38797086      -345271.497    -0.997
   1   1s1/2  1/2  -1   2    -109.38789120       345271.640     0.997
                                                      0.143    -0.000

   1   2s1/2 -1/2  -1  12      -6.74848894       -23339.792    -1.000
   1   2s1/2  1/2  -1   3      -6.74839278        23339.786     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.95959831        -3544.536    -1.000
   1   2p3/2 -1/2  -2   4      -3.95955929        -1185.103    -0.330
   1   2p1/2 -1/2   1   5      -3.99184986        -6002.744     0.330
   1   2p3/2  1/2  -2   3      -3.95952037         1177.963     0.336
   1   2p1/2  1/2   1   3      -3.99188876         6009.868    -0.336
   1   2p3/2  3/2  -2   3      -3.95948154         3544.552     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62759588     -1761357.034    -0.992
   2   1s1/2  1/2  -1   2    -355.62757791      1761357.032     0.992
                                                     -0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13627760      -154133.714    -0.999
   2   2s1/2  1/2  -1   3     -38.13598432       154135.223     0.999
                                                      1.509    -0.000

   2   2p3/2 -3/2  -2  10     -31.26937057       -25847.361    -0.998
   2   2p3/2 -1/2  -2   3     -31.26929171        -8619.869    -0.332
   2   2p1/2 -1/2   1   5     -31.69223292       -45065.958     0.331
   2   2p3/2  1/2  -2   3     -31.26921287         8611.797     0.333
   2   2p1/2  1/2   1   3     -31.69231033        45073.770    -0.332
   2   2p3/2  3/2  -2   3     -31.26913406        25847.618     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37109344       -21227.607    -1.000
   2   3s1/2  1/2  -1   3      -3.37024006        21227.439     1.000
                                                     -0.168     0.000

   2   3p3/2 -3/2  -2  14      -1.63898306        -2967.617    -1.000
   2   3p3/2 -1/2  -2   4      -1.63869703        -1004.260    -0.317
   2   3p1/2 -1/2   1   5      -1.68653882        -5174.181     0.317
   2   3p3/2  1/2  -2   3      -1.63841438          974.891     0.349
   2   3p1/2  1/2   1   3      -1.68682177         5203.582    -0.349
   2   3p3/2  3/2  -2   3      -1.63813499         2967.577     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.329
                                      (S)             1.340
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000715

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03701533     -2023734.626    -0.991
   3   1s1/2  1/2  -1   2    -392.03698627      2023734.763     0.991
                                                      0.136    -0.000

   3   2s1/2 -1/2  -1   7     -42.99079059      -180160.576    -0.998
   3   2s1/2  1/2  -1   3     -42.98987741       180165.460     0.998
                                                      4.884    -0.000

   3   2p3/2 -3/2  -2   9     -35.59504483       -30276.803    -0.998
   3   2p3/2 -1/2  -2   3     -35.59480233       -10104.245    -0.331
   3   2p1/2 -1/2   1   5     -36.11487632       -53003.993     0.331
   3   2p3/2  1/2  -2   3     -35.59456006        10080.614     0.334
   3   2p1/2  1/2   1   3     -36.11511377        53026.788    -0.333
   3   2p3/2  3/2  -2   3     -35.59431800        30277.629     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93506246       -25396.249    -1.000
   3   3s1/2  1/2  -1   3      -3.93268032        25394.881     1.000
                                                     -1.369     0.000

   3   3p3/2 -3/2  -2  14      -2.01731005        -3600.853    -1.000
   3   3p3/2 -1/2  -2   4      -2.01650942        -1240.949    -0.299
   3   3p1/2 -1/2   1   5      -2.07722368        -6283.818     0.299
   3   3p3/2  1/2  -2   4      -2.01572941         1163.798     0.366
   3   3p1/2  1/2   1   4      -2.07800568         6361.268    -0.366
   3   3p3/2  3/2  -2   3      -2.01496850         3600.543     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.632
                                      (S)             3.652
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000775

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21234881     -2312162.656    -0.990
   4   1s1/2  1/2  -1   2    -430.21236081      2312161.353     0.990
                                                     -1.304     0.000

   4   2s1/2 -1/2  -1   7     -48.05131170      -209138.868    -0.998
   4   2s1/2  1/2  -1   3     -48.05938309       209093.719     0.998
                                                    -45.149     0.000

   4   2p3/2 -3/2  -2   9     -40.10715490       -35191.795    -0.998
   4   2p3/2 -1/2  -2   4     -40.10924579       -11632.778    -0.341
   4   2p1/2 -1/2   1   5     -40.74497524       -61978.286     0.340
   4   2p3/2  1/2  -2   3     -40.11135021        11828.748     0.324
   4   2p1/2  1/2   1   3     -40.74291771        61790.055    -0.323
   4   2p3/2  3/2  -2   3     -40.11346840        35184.171     0.998
                                                      0.115     0.000

   4   3s1/2 -1/2  -1  11      -4.48007694       -29941.200    -1.000
   4   3s1/2  1/2  -1   3      -4.49906247        29960.851     1.000
                                                     19.650    -0.000

   4   3p3/2 -3/2  -2  13      -2.37321868        -4284.217    -1.000
   4   3p3/2 -1/2  -2   4      -2.37846141        -1231.466    -0.520
   4   3p1/2 -1/2   1   5      -2.46318119        -7765.493     0.520
   4   3p3/2  1/2  -2   4      -2.38445606         1823.779     0.098
   4   3p1/2  1/2   1   4      -2.45715817         7168.741    -0.097
   4   3p3/2  3/2  -2   3      -2.39166430         4288.663     1.000
                                                      0.007    -0.000

  ---------------------------------------------------------
                                                    -26.680
                                      (S)           -26.802
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002091

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40970722      -345274.731    -0.997
   5   1s1/2  1/2  -1   2    -109.40963170       345274.847     0.997
                                                      0.117    -0.000

   5   2s1/2 -1/2  -1  12      -6.76464310       -23351.853    -1.000
   5   2s1/2  1/2  -1   3      -6.76455294        23351.848     1.000
                                                     -0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97590476        -3547.417    -1.000
   5   2p3/2 -1/2  -2   4      -3.97586839        -1185.818    -0.330
   5   2p1/2 -1/2   1   5      -4.00818982        -6007.818     0.330
   5   2p3/2  1/2  -2   3      -3.97583211         1179.163     0.336
   5   2p1/2  1/2   1   3      -4.00822608         6014.458    -0.336
   5   2p3/2  3/2  -2   3      -3.97579591         3547.432     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.112
                                      (S)             0.111
  *********************************************************


          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    -355.65106546     -1761354.930    -0.992
   6   1s1/2  1/2  -1   2    -355.65104686      1761354.977     0.992
                                                      0.047    -0.000

   6   2s1/2 -1/2  -1   8     -38.16211617      -154131.418    -0.999
   6   2s1/2  1/2  -1   3     -38.16164455       154133.899     0.999
                                                      2.481    -0.000

   6   2p3/2 -3/2  -2  10     -31.29494884       -25846.597    -0.998
   6   2p3/2 -1/2  -2   3     -31.29482259        -8622.070    -0.332
   6   2p1/2 -1/2   1   5     -31.71770371       -45062.406     0.331
   6   2p3/2  1/2  -2   3     -31.29469640         8609.152     0.334
   6   2p1/2  1/2   1   3     -31.71782755        45074.898    -0.333
   6   2p3/2  3/2  -2   3     -31.29457029        25847.019     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39164154       -21259.815    -1.000
   6   3s1/2  1/2  -1   3      -3.39025644        21259.566     1.000
                                                     -0.250     0.000

   6   3p3/2 -3/2  -2  14      -1.65783265        -2975.064    -1.000
   6   3p3/2 -1/2  -2   4      -1.65736507        -1016.483    -0.308
   6   3p1/2 -1/2   1   5      -1.70519442        -5177.095     0.307
   6   3p3/2  1/2  -2   4      -1.65690647          968.846     0.358
   6   3p1/2  1/2   1   4      -1.70565350         5224.785    -0.358
   6   3p3/2  3/2  -2   3      -1.65645635         2975.000     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.262
                                      (S)             2.278
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000996

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05876711     -2023734.403    -0.991
   7   1s1/2  1/2  -1   2    -392.05873879      2023734.588     0.991
                                                      0.185    -0.000

   7   2s1/2 -1/2  -1   7     -43.01358876      -180158.911    -0.998
   7   2s1/2  1/2  -1   3     -43.01241464       180165.234     0.998
                                                      6.324    -0.000

   7   2p3/2 -3/2  -2   9     -35.61769770       -30276.351    -0.998
   7   2p3/2 -1/2  -2   3     -35.61738667       -10107.486    -0.331
   7   2p1/2 -1/2   1   5     -36.13738661       -53000.180     0.330
   7   2p3/2  1/2  -2   3     -35.61707599        10077.184     0.334
   7   2p1/2  1/2   1   3     -36.13769103        53029.398    -0.333
   7   2p3/2  3/2  -2   3     -35.61676568        30277.421     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.95486910       -25419.928    -1.000
   7   3s1/2  1/2  -1   3      -3.95181714        25418.082     1.000
                                                     -1.845     0.000

   7   3p3/2 -3/2  -2  14      -2.03594817        -3606.674    -1.000
   7   3p3/2 -1/2  -2   4      -2.03491658        -1255.003    -0.289
   7   3p1/2 -1/2   1   5      -2.09555771        -6281.419     0.289
   7   3p3/2  1/2  -2   4      -2.03391903         1156.293     0.375
   7   3p1/2  1/2   1   4      -2.09655795         6380.542    -0.375
   7   3p3/2  3/2  -2   3      -2.03295235         3606.250     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.640
                                      (S)             4.664
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000813

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22560839     -2312165.297    -0.990
   8   1s1/2  1/2  -1   2    -430.22565064      2312163.438     0.990
                                                     -1.859     0.000

   8   2s1/2 -1/2  -1   7     -48.06235078      -209147.815    -0.998
   8   2s1/2  1/2  -1   3     -48.07355495       209085.390     0.998
                                                    -62.425     0.000

   8   2p3/2 -3/2  -2   9     -40.11855936       -35193.397    -0.998
   8   2p3/2 -1/2  -2   4     -40.12145777       -11595.967    -0.345
   8   2p1/2 -1/2   1   5     -40.75802697       -62013.921     0.344
   8   2p3/2  1/2  -2   3     -40.12438219        11868.327     0.320
   8   2p1/2  1/2   1   3     -40.75516736        61752.264    -0.319
   8   2p3/2  3/2  -2   3     -40.12733333        35182.854     0.998
                                                      0.160     0.000

   8   3s1/2 -1/2  -1  11      -4.48831876       -29948.150    -1.000
   8   3s1/2  1/2  -1   3      -4.51465044        29974.938     1.000
                                                     26.788    -0.000

   8   3p3/2 -3/2  -2  13      -2.38094564        -4286.357    -1.000
   8   3p3/2 -1/2  -2   4      -2.38779955        -1197.186    -0.578
   8   3p1/2 -1/2   1   5      -2.47652490        -7806.515     0.577
   8   3p3/2  1/2  -2   4      -2.39593446         2031.820    -0.001
   8   3p1/2  1/2   1   4      -2.46835140         6965.832     0.001
   8   3p3/2  3/2  -2   3      -2.40654758         4292.411     1.000
                                                      0.005    -0.000

  ---------------------------------------------------------
                                                    -37.332
                                      (S)           -37.497
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002390


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0325256636
                  INT       -0.0325256636     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005367314
                  INT       -0.0005367314     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000079101
                  INT        0.0000079101     RAT   1.0000000000
 IT   2  charge   DNS       -0.0242556703
                  INT       -0.0242556703     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004265962
                  INT       -0.0004265962     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002606764
                  INT       -0.0002606764     RAT   1.0000000000
 IT   3  charge   DNS        0.0007116707
                  INT        0.0007116707     RAT   1.0000000000
 IT   3  spin     DNS       -0.0029791803
                  INT       -0.0029791803     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000662530
                  INT       -0.0000662530     RAT   1.0000000000
 IT   4  charge   DNS        0.0144849881
                  INT        0.0144849881     RAT   1.0000000000
 IT   4  spin     DNS       -0.0028373818
                  INT       -0.0028373818     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001147692
                  INT        0.0001147692     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329919481
                  INT       -0.0329919481     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003765996
                  INT       -0.0003765996     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000137805
                  INT       -0.0000137805     RAT   1.0000000000
 IT   6  charge   DNS       -0.0501513383
                  INT       -0.0501513383     RAT   1.0000000000
 IT   6  spin     DNS       -0.0023267224
                  INT       -0.0023267224     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000709789
                  INT       -0.0000709789     RAT   1.0000000000
 IT   7  charge   DNS       -0.0437208852
                  INT       -0.0437208852     RAT   1.0000000000
 IT   7  spin     DNS       -0.0040967550
                  INT       -0.0040967550     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000329889
                  INT       -0.0000329889     RAT   1.0000000000
 IT   8  charge   DNS       -0.0276572617
                  INT       -0.0276572617     RAT   1.0000000000
 IT   8  spin     DNS        0.0035969442
                  INT        0.0035969442     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004860002
                  INT       -0.0004860002     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0042145329
 <SCF>:     TOTDOSEF    30.3497050607  TOTDOSEFX   30.3497050607

 <CHRDNS>:  TOTNOS       9.0042145329  DQ           0.0042145329
 <CHRDNS>:  TOTDOS      30.3497050607  TOTDOSX     30.3497050607


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00421453 els.
 E_F CORRECTION     -0.00013887
 NEW FERMI ENERGY    0.69949980


  33 E= 0.6995 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   1.0516    0.0012  -0.0013  -0.00000  0.00000    -3.51 s      0.14
  p    1.5589   1.5347   -0.0279  -0.0056   0.00106  0.00000     0.03 ns     0.00
  d    1.4832   0.3221    0.0086   0.0010  -0.00374 -0.00005    -0.01 cor    0.14
  f    0.3707   0.0597   -0.0025   0.0004  -0.00088  0.00001   -0.01
 sum   3.5415   2.9681   -0.0205  -0.0055  -0.00356 -0.00004    -3.50 v+c   -3.37
 E_band         1.28699514 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5635   -0.0016  -0.0015   0.00000  0.00000    -7.35 s      1.34
  p    2.6547   0.6618   -0.1442  -0.0009   0.00118 -0.00006    -0.07 ns    -0.01
  d   17.2527   2.6046   -0.5866  -0.0176   0.03573 -0.00096    -0.15 cor    1.33
  f    0.3794   0.0666   -0.0027   0.0004  -0.00073  0.00002   -0.01
 sum  20.4526   3.8964   -0.7352  -0.0196   0.03618 -0.00100    -7.57 v+c   -6.24
 E_band         2.21968393 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1608   0.6063   -0.0011  -0.0018   0.00000  0.00000    -8.95 s      3.65
  p    2.4707   0.7274   -0.1269  -0.0022   0.00138 -0.00005    -0.03 ns    -0.02
  d   17.7637   3.5916   -0.3975  -0.0467   0.04328  0.00008     0.18 cor    3.63
  f    0.3659   0.0633   -0.0026   0.0004  -0.00074  0.00002   -0.01
 sum  20.7612   4.9886   -0.5281  -0.0502   0.04393  0.00005    -8.80 v+c   -5.17
 E_band         2.86920119 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1603   0.6398   -0.0017   0.0013   0.00000 -0.00000     9.46 s    -26.80
  p    2.4036   0.7694   -0.1301   0.0024   0.00162 -0.00008    -0.12 ns     0.12
  d   16.3813   4.5974   -1.1611   0.1699   0.10503 -0.00177    -1.36 cor  -26.68
  f    0.3529   0.0605   -0.0018   0.0005  -0.00069  0.00002   -0.01
 sum  19.2980   6.0671   -1.2947   0.1741   0.10596 -0.00183     7.97 v+c  -18.71
 E_band         3.50205276 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2401   1.0401    0.0059  -0.0013  -0.00000  0.00000    -3.56 s      0.11
  p    1.4908   1.5394   -0.0212  -0.0050   0.00054  0.00000     0.02 ns     0.00
  d    1.9167   0.3697   -0.0583   0.0011  -0.00484 -0.00013    -0.01 cor    0.11
  f    0.3392   0.0627   -0.0123   0.0004  -0.00113 -0.00000   -0.01
 sum   3.9868   3.0119   -0.0859  -0.0048  -0.00544 -0.00013    -3.56 v+c   -3.45
 E_band         1.26562337 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2175   0.5521    0.0008  -0.0013  -0.00000  0.00000    -6.40 s      2.28
  p    2.0682   0.7246   -0.0934  -0.0015   0.00080 -0.00002    -0.01 ns    -0.02
  d   11.9603   2.5911   -0.2316  -0.0250   0.01065 -0.00040    -0.02 cor    2.26
  f    0.3701   0.0687   -0.0131   0.0004  -0.00119 -0.00000   -0.01
 sum  14.6161   3.9366   -0.3373  -0.0275   0.01025 -0.00043    -6.43 v+c   -4.16
 E_band         2.16339594 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2198   0.5927    0.0013  -0.0016  -0.00000  0.00000    -8.09 s      4.66
  p    1.9720   0.7829   -0.0827  -0.0024   0.00077 -0.00001     0.01 ns    -0.02
  d   16.8370   3.5857   -0.0827  -0.0550   0.00601  0.00021     0.24 cor    4.64
  f    0.3552   0.0656   -0.0127   0.0003  -0.00115 -0.00000   -0.01
 sum  19.3841   5.0269   -0.1768  -0.0586   0.00563  0.00019    -7.84 v+c   -3.20
 E_band         2.80623079 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2256   0.6218    0.0011   0.0027  -0.00000 -0.00000    16.38 s    -37.50
  p    1.9564   0.8155   -0.0883   0.0040   0.00094 -0.00006    -0.11 ns     0.16
  d   21.3392   4.6072    0.4484   0.3181   0.12961 -0.00486    -3.21 cor  -37.33
  f    0.3413   0.0627   -0.0115   0.0005  -0.00110  0.00000   -0.01
 sum  23.8624   6.1073    0.3497   0.3253   0.12945 -0.00492    13.06 v+c  -24.28
 E_band         3.45573770 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.3497   9.0000             0.0788           -0.00186
 E_band         4.88568745 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968095766585732     
 <SCF>:   QEL    21.896440594855825     
 <SCF>:   QEL    22.988615496546139     
 <SCF>:   QEL    24.067066694215946     
 <SCF>:   QEL    13.011889291546010     
 <SCF>:   QEL    21.936562428900039     
 <SCF>:   QEL    23.026917719383736     
 <SCF>:   QEL    24.107257541740726     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96810  -0.03190  -0.00000    1  -0.00767   0.00538
       2   721  22  21.89644  -0.10356   0.00000    1  -0.00767   0.00538
       3   721  23  22.98862  -0.01138  -0.00000    1  -0.00767   0.00538
       4   721  24  24.06707   0.06707   0.00000    1  -0.00767   0.00538
       5   721  13  13.01189   0.01189   0.00000    2   0.00767  -0.00538
       6   721  22  21.93656  -0.06344   0.00000    2   0.00767  -0.00538
       7   721  23  23.02692   0.02692  -0.00000    2   0.00767  -0.00538
       8   721  24  24.10726   0.10726  -0.00000    2   0.00767  -0.00538

     total energy       -3090.30198139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750884
 *******************************************************************************

     rms-error for type  1:  V =  1.3340D-02     B =  2.0938D-04
     rms-error for type  2:  V =  4.0791D-03     B =  1.1764D-03
     rms-error for type  3:  V =  1.6656D-02     B =  1.9300D-03
     rms-error for type  4:  V =  1.0581D-02     B =  1.6125D-02
     rms-error for type  5:  V =  9.7199D-03     B =  5.5534D-04
     rms-error for type  6:  V =  2.7172D-03     B =  7.9409D-04
     rms-error for type  7:  V =  7.2001D-03     B =  1.6106D-03
     rms-error for type  8:  V =  8.2712D-03     B =  1.0348D-02
     iter.  19     average:  V =  1.6656D-02     B =  1.6125D-02

     execution time for last iteration        13.683 sec


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


 *******************************************************************************
  19 ERR 0.167E-01 0.161E-01 EF  0.69950 -0.00014 D  30.350 M   0.0788  -0.0019
     ETOT      -3090.30198139    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.387742     2     2    core     -
          Al     1  13   2  s  1/2      -6.748959     2     4    core     -
          Al     1  13   2  p  1/2      -3.992314
          Al     1  13   2  p  3/2      -3.959986     6    10    core     -

          Ti     2  22   1  s  1/2    -355.626033     2     2    core     -
          Ti     2  22   2  s  1/2     -38.135234     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691287
          Ti     2  22   2  p  3/2     -31.268273     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370527     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686558
          Ti     2  22   3  p  3/2      -1.638444     6    18    core     -

          V      3  23   1  s  1/2    -392.035113     2     2    core     -
          V      3  23   2  s  1/2     -42.989152     2     4    core     -
          V      3  23   2  p  1/2     -36.113713
          V      3  23   2  p  3/2     -35.593407     6    10    core     -
          V      3  23   3  s  1/2      -3.933693     2    12    core     -
          V      3  23   3  p  1/2      -2.077448
          V      3  23   3  p  3/2      -2.015999     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209581     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053541     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741985
          Cr     4  24   2  p  3/2     -40.108375     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489422     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459072
          Cr     4  24   3  p  3/2      -2.382338     6    18    core     -

          Al     5  13   1  s  1/2    -109.409686     2     2    core     -
          Al     5  13   2  s  1/2      -6.765226     2     4    core     -
          Al     5  13   2  p  1/2      -4.008768
          Al     5  13   2  p  3/2      -3.976411     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649809     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161186     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716997
          Ti     6  22   2  p  3/2     -31.293996     6    10    core     -
          Ti     6  22   3  s  1/2      -3.390842     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705319
          Ti     6  22   3  p  3/2      -1.657051     6    18    core     -

          V      7  23   1  s  1/2    -392.057330     2     2    core     -
          V      7  23   2  s  1/2     -43.012146     2     4    core     -
          V      7  23   2  p  1/2     -36.136602
          V      7  23   2  p  3/2     -35.616300     6    10    core     -
          V      7  23   3  s  1/2      -3.953226     2    12    core     -
          V      7  23   3  p  1/2      -2.095926
          V      7  23   3  p  3/2      -2.034356     6    18    core     -

          Cr     8  24   1  s  1/2    -430.223331     2     2    core     -
          Cr     8  24   2  s  1/2     -48.066490     2     4    core     -
          Cr     8  24   2  p  1/2     -40.754986
          Cr     8  24   2  p  3/2     -40.121371     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501396     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470489
          Cr     8  24   3  p  3/2      -2.393686     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38778174      -345271.365    -0.997
   1   1s1/2  1/2  -1   2    -109.38770291       345271.508     0.997
                                                      0.142    -0.000

   1   2s1/2 -1/2  -1  12      -6.74900670       -23339.293    -1.000
   1   2s1/2  1/2  -1   3      -6.74891159        23339.288     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96004346        -3544.408    -1.000
   1   2p3/2 -1/2  -2   4      -3.96000484        -1185.023    -0.330
   1   2p1/2 -1/2   1   5      -3.99229444        -6002.562     0.330
   1   2p3/2  1/2  -2   3      -3.95996631         1177.957     0.336
   1   2p1/2  1/2   1   3      -3.99233294         6009.614    -0.336
   1   2p3/2  3/2  -2   3      -3.95992787         3544.424     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62604185     -1761356.401    -0.992
   2   1s1/2  1/2  -1   2    -355.62602411      1761356.402     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13538582      -154132.259    -0.999
   2   2s1/2  1/2  -1   3     -38.13508187       154133.829     0.999
                                                      1.569    -0.000

   2   2p3/2 -3/2  -2  10     -31.26839558       -25847.036    -0.998
   2   2p3/2 -1/2  -2   3     -31.26831391        -8619.906    -0.332
   2   2p1/2 -1/2   1   5     -31.69124654       -45065.267     0.331
   2   2p3/2  1/2  -2   3     -31.26823227         8611.548     0.333
   2   2p1/2  1/2   1   3     -31.69132670        45073.354    -0.332
   2   2p3/2  3/2  -2   3     -31.26815067        25847.303     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37096991       -21226.350    -1.000
   2   3s1/2  1/2  -1   3      -3.37008434        21226.178     1.000
                                                     -0.172     0.000

   2   3p3/2 -3/2  -2  14      -1.63888393        -2967.377    -1.000
   2   3p3/2 -1/2  -2   4      -1.63858697        -1004.763    -0.317
   2   3p1/2 -1/2   1   5      -1.68641452        -5173.177     0.317
   2   3p3/2  1/2  -2   3      -1.63829365          974.285     0.349
   2   3p1/2  1/2   1   3      -1.68670815         5203.688    -0.349
   2   3p3/2  3/2  -2   3      -1.63800384         2967.336     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.387
                                      (S)             1.398
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000743

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03512686     -2023733.953    -0.991
   3   1s1/2  1/2  -1   2    -392.03509817      2023734.094     0.991
                                                      0.142    -0.000

   3   2s1/2 -1/2  -1   7     -42.98962832      -180158.737    -0.998
   3   2s1/2  1/2  -1   3     -42.98867661       180163.836     0.998
                                                      5.099    -0.000

   3   2p3/2 -3/2  -2   9     -35.59378507       -30276.408    -0.998
   3   2p3/2 -1/2  -2   3     -35.59353251       -10104.612    -0.331
   3   2p1/2 -1/2   1   5     -36.11358944       -53002.867     0.330
   3   2p3/2  1/2  -2   3     -35.59328018        10080.000     0.334
   3   2p1/2  1/2   1   3     -36.11383673        53026.605    -0.333
   3   2p3/2  3/2  -2   3     -35.59302809        30277.271     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93493406       -25394.248    -1.000
   3   3s1/2  1/2  -1   3      -3.93245216        25392.809     1.000
                                                     -1.438     0.000

   3   3p3/2 -3/2  -2  14      -2.01721873        -3600.461    -1.000
   3   3p3/2 -1/2  -2   4      -2.01638388        -1242.606    -0.297
   3   3p1/2 -1/2   1   5      -2.07706200        -6281.321     0.297
   3   3p3/2  1/2  -2   4      -2.01557143         1162.238     0.368
   3   3p1/2  1/2   1   4      -2.07787653         6362.005    -0.368
   3   3p3/2  3/2  -2   3      -2.01477968         3600.135     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      3.782
                                      (S)             3.803
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000804

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20957755     -2312161.473    -0.990
   4   1s1/2  1/2  -1   2    -430.20958500      2312160.250     0.990
                                                     -1.223     0.000

   4   2s1/2 -1/2  -1   7     -48.04972285      -209134.957    -0.998
   4   2s1/2  1/2  -1   3     -48.05735929       209092.204     0.998
                                                    -42.753     0.000

   4   2p3/2 -3/2  -2   9     -40.10538929       -35191.031    -0.998
   4   2p3/2 -1/2  -2   4     -40.10736766       -11637.746    -0.341
   4   2p1/2 -1/2   1   5     -40.74297045       -61972.363     0.340
   4   2p3/2  1/2  -2   3     -40.10935813        11823.104     0.324
   4   2p1/2  1/2   1   3     -40.74102437        61794.333    -0.323
   4   2p3/2  3/2  -2   3     -40.11136093        35183.812     0.998
                                                      0.109     0.000

   4   3s1/2 -1/2  -1  11      -4.48044899       -29938.352    -1.000
   4   3s1/2  1/2  -1   3      -4.49839618        29957.094     1.000
                                                     18.742    -0.000

   4   3p3/2 -3/2  -2  13      -2.37362226        -4283.696    -1.000
   4   3p3/2 -1/2  -2   4      -2.37861959        -1237.845    -0.511
   4   3p1/2 -1/2   1   5      -2.46280432        -7757.703     0.511
   4   3p3/2  1/2  -2   4      -2.38429986         1796.479     0.111
   4   3p1/2  1/2   1   4      -2.45709700         7194.835    -0.111
   4   3p3/2  3/2  -2   3      -2.39105419         4287.936     1.000
                                                      0.006    -0.000

  ---------------------------------------------------------
                                                    -25.119
                                      (S)           -25.234
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001972

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40972331      -345274.670    -0.997
   5   1s1/2  1/2  -1   2    -109.40964905       345274.786     0.997
                                                      0.116    -0.000

   5   2s1/2 -1/2  -1  12      -6.76527062       -23351.468    -1.000
   5   2s1/2  1/2  -1   3      -6.76518189        23351.463     1.000
                                                     -0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97646483        -3547.317    -1.000
   5   2p3/2 -1/2  -2   4      -3.97642901        -1185.735    -0.330
   5   2p1/2 -1/2   1   5      -4.00874990        -6007.697     0.330
   5   2p3/2  1/2  -2   3      -3.97639327         1179.179     0.336
   5   2p1/2  1/2   1   3      -4.00878562         6014.238    -0.336
   5   2p3/2  3/2  -2   3      -3.97635761         3547.332     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.112
                                      (S)             0.112
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64981775     -1761354.441    -0.992
   6   1s1/2  1/2  -1   2    -355.64979960      1761354.488     0.992
                                                      0.048    -0.000

   6   2s1/2 -1/2  -1   8     -38.16142516      -154130.240    -0.999
   6   2s1/2  1/2  -1   3     -38.16094746       154132.757     0.999
                                                      2.517    -0.000

   6   2p3/2 -3/2  -2  10     -31.29418742       -25846.328    -0.998
   6   2p3/2 -1/2  -2   3     -31.29405960        -8622.062    -0.332
   6   2p1/2 -1/2   1   5     -31.71693435       -45061.869     0.331
   6   2p3/2  1/2  -2   3     -31.29393186         8608.984     0.334
   6   2p1/2  1/2   1   3     -31.71705972        45074.514    -0.333
   6   2p3/2  3/2  -2   3     -31.29380419        25846.756     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39154361       -21258.919    -1.000
   6   3s1/2  1/2  -1   3      -3.39014011        21258.664     1.000
                                                     -0.255     0.000

   6   3p3/2 -3/2  -2  14      -1.65774805        -2974.901    -1.000
   6   3p3/2 -1/2  -2   4      -1.65727414        -1016.771    -0.307
   6   3p1/2 -1/2   1   5      -1.70509508        -5176.464     0.307
   6   3p3/2  1/2  -2   4      -1.65680945          968.501     0.359
   6   3p1/2  1/2   1   4      -1.70556025         5224.788    -0.358
   6   3p3/2  3/2  -2   3      -1.65635347         2974.836     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.294
                                      (S)             2.311
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001012

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05734348     -2023733.906    -0.991
   7   1s1/2  1/2  -1   2    -392.05731579      2023734.096     0.991
                                                      0.189    -0.000

   7   2s1/2 -1/2  -1   7     -43.01274995      -180157.480    -0.998
   7   2s1/2  1/2  -1   3     -43.01154127       180163.999     0.998
                                                      6.520    -0.000

   7   2p3/2 -3/2  -2   9     -35.61677991       -30276.038    -0.998
   7   2p3/2 -1/2  -2   3     -35.61645987       -10107.827    -0.331
   7   2p1/2 -1/2   1   5     -36.13644534       -52999.243     0.330
   7   2p3/2  1/2  -2   3     -35.61614022        10076.650     0.334
   7   2p1/2  1/2   1   3     -36.13675854        53029.303    -0.333
   7   2p3/2  3/2  -2   3     -35.61582095        30277.141     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.95479615       -25418.528    -1.000
   7   3s1/2  1/2  -1   3      -3.95165525        25416.613     1.000
                                                     -1.915     0.000

   7   3p3/2 -3/2  -2  14      -2.03589736        -3606.408    -1.000
   7   3p3/2 -1/2  -2   4      -2.03483490        -1256.549    -0.288
   7   3p1/2 -1/2   1   5      -2.09544615        -6279.294     0.287
   7   3p3/2  1/2  -2   4      -2.03380853         1154.975     0.377
   7   3p1/2  1/2   1   4      -2.09647531         6381.297    -0.376
   7   3p3/2  3/2  -2   3      -2.03281480         3605.969     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.769
                                      (S)             4.794
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000835

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22331144     -2312164.294    -0.990
   8   1s1/2  1/2  -1   2    -430.22335021      2312162.482     0.990
                                                     -1.811     0.000

   8   2s1/2 -1/2  -1   7     -48.06100662      -209144.875    -0.998
   8   2s1/2  1/2  -1   3     -48.07197435       209083.739     0.998
                                                    -61.136     0.000

   8   2p3/2 -3/2  -2   9     -40.11707802       -35192.809    -0.998
   8   2p3/2 -1/2  -2   4     -40.11991542       -11598.584    -0.344
   8   2p1/2 -1/2   1   5     -40.75641149       -62010.423     0.343
   8   2p3/2  1/2  -2   3     -40.12277774        11865.158     0.321
   8   2p1/2  1/2   1   3     -40.75361264        61754.331    -0.320
   8   2p3/2  3/2  -2   3     -40.12566565        35182.483     0.998
                                                      0.156     0.000

   8   3s1/2 -1/2  -1  11      -4.48851553       -29945.776    -1.000
   8   3s1/2  1/2  -1   3      -4.51427637        29972.136     1.000
                                                     26.360    -0.000

   8   3p3/2 -3/2  -2  13      -2.38116530        -4285.931    -1.000
   8   3p3/2 -1/2  -2   4      -2.38790044        -1199.138    -0.573
   8   3p1/2 -1/2   1   5      -2.47629484        -7803.515     0.573
   8   3p3/2  1/2  -2   4      -2.39587342         2014.544     0.007
   8   3p1/2  1/2   1   4      -2.46828390         6982.157    -0.007
   8   3p3/2  3/2  -2   3      -2.40620783         4291.887     1.000
                                                      0.005    -0.000

  ---------------------------------------------------------
                                                    -36.427
                                      (S)           -36.587
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002336


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324897751
                  INT       -0.0324897751     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005118497
                  INT       -0.0005118497     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000075662
                  INT        0.0000075662     RAT   1.0000000000
 IT   2  charge   DNS       -0.0244305261
                  INT       -0.0244305261     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004486187
                  INT       -0.0004486187     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002503813
                  INT       -0.0002503813     RAT   1.0000000000
 IT   3  charge   DNS        0.0006907615
                  INT        0.0006907615     RAT   1.0000000000
 IT   3  spin     DNS       -0.0029589348
                  INT       -0.0029589348     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000610094
                  INT       -0.0000610094     RAT   1.0000000000
 IT   4  charge   DNS        0.0146441596
                  INT        0.0146441596     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027756472
                  INT       -0.0027756472     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001086884
                  INT        0.0001086884     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329741262
                  INT       -0.0329741262     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003623474
                  INT       -0.0003623474     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000131220
                  INT       -0.0000131220     RAT   1.0000000000
 IT   6  charge   DNS       -0.0500946158
                  INT       -0.0500946158     RAT   1.0000000000
 IT   6  spin     DNS       -0.0022346782
                  INT       -0.0022346782     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000668439
                  INT       -0.0000668439     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436241941
                  INT       -0.0436241941     RAT   1.0000000000
 IT   7  spin     DNS       -0.0039250267
                  INT       -0.0039250267     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000299366
                  INT       -0.0000299366     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275472801
                  INT       -0.0275472801     RAT   1.0000000000
 IT   8  spin     DNS        0.0036776596
                  INT        0.0036776596     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004740677
                  INT       -0.0004740677     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9997047312
 <SCF>:     TOTDOSEF    30.3846818877  TOTDOSEFX   30.3846818877

 <CHRDNS>:  TOTNOS       8.9997047312  DQ          -0.0002952688
 <CHRDNS>:  TOTDOS      30.3846818877  TOTDOSX     30.3846818877


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00029527 els.
 E_F CORRECTION      0.00000972
 NEW FERMI ENERGY    0.69950952


  33 E= 0.6995 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1288   1.0517    0.0013  -0.0012  -0.00000  0.00000    -3.36 s      0.14
  p    1.5634   1.5347   -0.0254  -0.0054   0.00103  0.00000     0.03 ns     0.00
  d    1.4824   0.3221    0.0087   0.0009  -0.00361 -0.00005    -0.01 cor    0.14
  f    0.3708   0.0597   -0.0022   0.0004  -0.00086  0.00001   -0.01
 sum   3.5452   2.9681   -0.0177  -0.0053  -0.00344 -0.00004    -3.35 v+c   -3.22
 E_band         1.28704239 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1662   0.5635   -0.0014  -0.0014   0.00000  0.00000    -7.12 s      1.40
  p    2.6638   0.6619   -0.1369  -0.0010   0.00114 -0.00006    -0.06 ns    -0.01
  d   17.2840   2.6042   -0.5723  -0.0176   0.03469 -0.00091    -0.14 cor    1.39
  f    0.3795   0.0666   -0.0024   0.0004  -0.00071  0.00002   -0.01
 sum  20.4935   3.8962   -0.7131  -0.0197   0.03512 -0.00095    -7.32 v+c   -5.93
 E_band         2.21955561 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1612   0.6063   -0.0010  -0.0017   0.00000  0.00000    -8.76 s      3.80
  p    2.4791   0.7276   -0.1200  -0.0022   0.00133 -0.00004    -0.03 ns    -0.02
  d   17.8110   3.5916   -0.3772  -0.0471   0.04112  0.00012     0.19 cor    3.78
  f    0.3660   0.0633   -0.0024   0.0004  -0.00072  0.00002   -0.01
 sum  20.8173   4.9889   -0.5006  -0.0506   0.04173  0.00009    -8.60 v+c   -4.82
 E_band         2.86928777 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6399   -0.0015   0.0012   0.00000 -0.00000     8.76 s    -25.23
  p    2.4118   0.7695   -0.1231   0.0022   0.00155 -0.00008    -0.11 ns     0.12
  d   16.4107   4.5979   -1.0993   0.1595   0.09997 -0.00167    -1.28 cor  -25.12
  f    0.3530   0.0605   -0.0016   0.0005  -0.00067  0.00002   -0.01
 sum  19.3362   6.0677   -1.2254   0.1634   0.10085 -0.00173     7.37 v+c  -17.75
 E_band         3.50248818 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2400   1.0402    0.0058  -0.0012  -0.00000  0.00000    -3.34 s      0.11
  p    1.4943   1.5395   -0.0192  -0.0047   0.00051  0.00001     0.02 ns     0.00
  d    1.9189   0.3697   -0.0556   0.0010  -0.00458 -0.00013    -0.01 cor    0.11
  f    0.3398   0.0627   -0.0117   0.0003  -0.00108 -0.00000   -0.00
 sum   3.9930   3.0120   -0.0807  -0.0047  -0.00514 -0.00012    -3.33 v+c   -3.22
 E_band         1.26569152 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2176   0.5521    0.0010  -0.0013  -0.00000  0.00000    -6.17 s      2.31
  p    2.0746   0.7247   -0.0879  -0.0016   0.00076 -0.00002    -0.00 ns    -0.02
  d   11.9672   2.5907   -0.2134  -0.0244   0.00995 -0.00037    -0.01 cor    2.29
  f    0.3708   0.0687   -0.0124   0.0003  -0.00113 -0.00000   -0.00
 sum  14.6302   3.9362   -0.3127  -0.0270   0.00957 -0.00039    -6.19 v+c   -3.90
 E_band         2.16321093 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2200   0.5927    0.0014  -0.0016  -0.00000  0.00000    -7.89 s      4.79
  p    1.9779   0.7830   -0.0775  -0.0024   0.00073 -0.00001     0.01 ns    -0.02
  d   16.8387   3.5855   -0.0703  -0.0544   0.00528  0.00024     0.24 cor    4.77
  f    0.3559   0.0656   -0.0121   0.0003  -0.00110 -0.00000   -0.00
 sum  19.3924   5.0269   -0.1585  -0.0582   0.00491  0.00023    -7.64 v+c   -2.87
 E_band         2.80616044 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2257   0.6218    0.0012   0.0026  -0.00000 -0.00000    16.10 s    -36.59
  p    1.9624   0.8155   -0.0831   0.0039   0.00089 -0.00006    -0.11 ns     0.16
  d   21.3272   4.6070    0.4386   0.3121   0.12665 -0.00475    -3.14 cor  -36.43
  f    0.3419   0.0628   -0.0109   0.0005  -0.00105  0.00000   -0.01
 sum  23.8572   6.1071    0.3458   0.3191   0.12649 -0.00481    12.85 v+c  -23.58
 E_band         3.45569146 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.3847   9.0000             0.0748           -0.00177
 E_band         4.88572987 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968091881564622     
 <SCF>:   QEL    21.896219617480018     
 <SCF>:   QEL    22.988866059912649     
 <SCF>:   QEL    24.067731689666982     
 <SCF>:   QEL    13.011962028171778     
 <SCF>:   QEL    21.936193254506229     
 <SCF>:   QEL    23.026854987705150     
 <SCF>:   QEL    24.107054713378403     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96809  -0.03191   0.00000    1  -0.00747   0.00523
       2   721  22  21.89622  -0.10378   0.00000    1  -0.00747   0.00523
       3   721  23  22.98887  -0.01113  -0.00000    1  -0.00747   0.00523
       4   721  24  24.06773   0.06773   0.00000    1  -0.00747   0.00523
       5   721  13  13.01196   0.01196   0.00000    2   0.00747  -0.00523
       6   721  22  21.93619  -0.06381  -0.00000    2   0.00747  -0.00523
       7   721  23  23.02685   0.02685   0.00000    2   0.00747  -0.00523
       8   721  24  24.10705   0.10705   0.00000    2   0.00747  -0.00523

     total energy       -3090.30199325

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750902
 *******************************************************************************

     rms-error for type  1:  V =  9.4876D-03     B =  2.8724D-04
     rms-error for type  2:  V =  7.0204D-03     B =  1.0453D-03
     rms-error for type  3:  V =  1.3611D-02     B =  1.6860D-03
     rms-error for type  4:  V =  4.3128D-03     B =  1.5038D-02
     rms-error for type  5:  V =  8.5575D-03     B =  5.6214D-04
     rms-error for type  6:  V =  2.7908D-03     B =  6.0103D-04
     rms-error for type  7:  V =  4.7607D-03     B =  1.2412D-03
     rms-error for type  8:  V =  7.3867D-03     B =  9.5638D-03
     iter.  20     average:  V =  1.3611D-02     B =  1.5038D-02

     execution time for last iteration        13.705 sec


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


 *******************************************************************************
  20 ERR 0.136E-01 0.150E-01 EF  0.69951  0.00001 D  30.385 M   0.0748  -0.0018
     ETOT      -3090.30199325    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.639

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387930     2     2    core     -
          Al     1  13   2  s  1/2      -6.750796     2     4    core     -
          Al     1  13   2  p  1/2      -3.993972
          Al     1  13   2  p  3/2      -3.961647     6    10    core     -

          Ti     2  22   1  s  1/2    -355.623247     2     2    core     -
          Ti     2  22   2  s  1/2     -38.134016     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689863
          Ti     2  22   2  p  3/2     -31.266863     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370739     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686778
          Ti     2  22   3  p  3/2      -1.638669     6    18    core     -

          V      3  23   1  s  1/2    -392.031504     2     2    core     -
          V      3  23   2  s  1/2     -42.987257     2     4    core     -
          V      3  23   2  p  1/2     -36.111580
          V      3  23   2  p  3/2     -35.591290     6    10    core     -
          V      3  23   3  s  1/2      -3.933773     2    12    core     -
          V      3  23   3  p  1/2      -2.077562
          V      3  23   3  p  3/2      -2.016124     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203258     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049792     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737869
          Cr     4  24   2  p  3/2     -40.104288     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489496     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459190
          Cr     4  24   3  p  3/2      -2.382478     6    18    core     -

          Al     5  13   1  s  1/2    -109.410245     2     2    core     -
          Al     5  13   2  s  1/2      -6.767256     2     4    core     -
          Al     5  13   2  p  1/2      -4.010629
          Al     5  13   2  p  3/2      -3.978275     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647602     2     2    core     -
          Ti     6  22   2  s  1/2     -38.160336     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715968
          Ti     6  22   2  p  3/2     -31.292978     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391116     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705584
          Ti     6  22   3  p  3/2      -1.657319     6    18    core     -

          V      7  23   1  s  1/2    -392.054598     2     2    core     -
          V      7  23   2  s  1/2     -43.010826     2     4    core     -
          V      7  23   2  p  1/2     -36.135086
          V      7  23   2  p  3/2     -35.614799     6    10    core     -
          V      7  23   3  s  1/2      -3.953387     2    12    core     -
          V      7  23   3  p  1/2      -2.096101
          V      7  23   3  p  3/2      -2.034538     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217996     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063436     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751609
          Cr     8  24   2  p  3/2     -40.118019     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501595     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470710
          Cr     8  24   3  p  3/2      -2.393924     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38796847      -345271.100    -0.997
   1   1s1/2  1/2  -1   2    -109.38789128       345271.241     0.997
                                                      0.141    -0.000

   1   2s1/2 -1/2  -1  12      -6.75084248       -23338.285    -1.000
   1   2s1/2  1/2  -1   3      -6.75074946        23338.281     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96170359        -3544.143    -1.000
   1   2p3/2 -1/2  -2   4      -3.96166576        -1184.862    -0.330
   1   2p1/2 -1/2   1   5      -3.99395327        -6002.181     0.330
   1   2p3/2  1/2  -2   3      -3.96162802         1177.939     0.336
   1   2p1/2  1/2   1   3      -3.99399099         6009.088    -0.336
   1   2p3/2  3/2  -2   3      -3.96159037         3544.159     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62325593     -1761354.850    -0.992
   2   1s1/2  1/2  -1   2    -355.62323866      1761354.855     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13418063      -154129.010    -0.999
   2   2s1/2  1/2  -1   3     -38.13385074       154130.724     0.999
                                                      1.715    -0.000

   2   2p3/2 -3/2  -2  10     -31.26699586       -25846.291    -0.998
   2   2p3/2 -1/2  -2   3     -31.26690738        -8620.010    -0.332
   2   2p1/2 -1/2   1   5     -31.68981992       -45063.662     0.331
   2   2p3/2  1/2  -2   3     -31.26681894         8610.956     0.333
   2   2p1/2  1/2   1   3     -31.68990674        45072.421    -0.332
   2   2p3/2  3/2  -2   3     -31.26673053        25846.583     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37122130       -21224.628    -1.000
   2   3s1/2  1/2  -1   3      -3.37025763        21224.445     1.000
                                                     -0.183     0.000

   2   3p3/2 -3/2  -2  14      -1.63914757        -2967.088    -1.000
   2   3p3/2 -1/2  -2   4      -1.63882405        -1006.086    -0.315
   2   3p1/2 -1/2   1   5      -1.68662208        -5171.239     0.315
   2   3p3/2  1/2  -2   3      -1.63850486          972.917     0.351
   2   3p1/2  1/2   1   3      -1.68694160         5204.443    -0.351
   2   3p3/2  3/2  -2   3      -1.63818982         2967.043     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.525
                                      (S)             1.537
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000812

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151833     -2023732.257    -0.991
   3   1s1/2  1/2  -1   2    -392.03149040      2023732.411     0.991
                                                      0.154    -0.000

   3   2s1/2 -1/2  -1   7     -42.98777912      -180154.568    -0.998
   3   2s1/2  1/2  -1   3     -42.98673391       180160.189     0.998
                                                      5.622    -0.000

   3   2p3/2 -3/2  -2   9     -35.59170542       -30275.491    -0.998
   3   2p3/2 -1/2  -2   3     -35.59142839       -10105.516    -0.331
   3   2p1/2 -1/2   1   5     -36.11144463       -53000.202     0.330
   3   2p3/2  1/2  -2   3     -35.59115166        10078.524     0.334
   3   2p1/2  1/2   1   3     -36.11171581        53026.230    -0.333
   3   2p3/2  3/2  -2   3     -35.59087521        30276.442     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.93513540       -25390.986    -1.000
   3   3s1/2  1/2  -1   3      -3.93241131        25389.379     1.000
                                                     -1.607     0.000

   3   3p3/2 -3/2  -2  14      -2.01746216        -3599.860    -1.000
   3   3p3/2 -1/2  -2   4      -2.01654389        -1246.779    -0.294
   3   3p1/2 -1/2   1   5      -2.07714094        -6275.829     0.293
   3   3p3/2  1/2  -2   4      -2.01565271         1158.597     0.371
   3   3p1/2  1/2   1   4      -2.07803446         6364.366    -0.371
   3   3p3/2  3/2  -2   3      -2.01478634         3599.494     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.146
                                      (S)             4.169
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000876

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20326052     -2312158.214    -0.990
   4   1s1/2  1/2  -1   2    -430.20325634      2312157.187     0.990
                                                     -1.026     0.000

   4   2s1/2 -1/2  -1   7     -48.04650025      -209125.222    -0.998
   4   2s1/2  1/2  -1   3     -48.05308311       209088.267     0.998
                                                    -36.955     0.000

   4   2p3/2 -3/2  -2   9     -40.10171631       -35189.100    -0.998
   4   2p3/2 -1/2  -2   4     -40.10342171       -11649.791    -0.340
   4   2p1/2 -1/2   1   5     -40.73871654       -61957.833     0.339
   4   2p3/2  1/2  -2   3     -40.10513609        11809.434     0.325
   4   2p1/2  1/2   1   3     -40.73704054        61804.523    -0.324
   4   2p3/2  3/2  -2   3     -40.10685960        35182.862     0.998
                                                      0.094     0.000

   4   3s1/2 -1/2  -1  11      -4.48177978       -29932.723    -1.000
   4   3s1/2  1/2  -1   3      -4.49721170        29949.273     1.000
                                                     16.550    -0.000

   4   3p3/2 -3/2  -2  13      -2.37499046        -4282.720    -1.000
   4   3p3/2 -1/2  -2   4      -2.37937453        -1255.196    -0.489
   4   3p1/2 -1/2   1   5      -2.46230587        -7737.523     0.489
   4   3p3/2  1/2  -2   4      -2.38428328         1732.926     0.144
   4   3p1/2  1/2   1   4      -2.45737328         7256.053    -0.144
   4   3p3/2  3/2  -2   3      -2.38996676         4286.464     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -21.333
                                      (S)           -21.431
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001674

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41028099      -345274.545    -0.997
   5   1s1/2  1/2  -1   2    -109.41020938       345274.660     0.997
                                                      0.115    -0.000

   5   2s1/2 -1/2  -1  12      -6.76729927       -23350.657    -1.000
   5   2s1/2  1/2  -1   3      -6.76721354        23350.655     1.000
                                                     -0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97832719        -3547.102    -1.000
   5   2p3/2 -1/2  -2   4      -3.97829251        -1185.558    -0.330
   5   2p1/2 -1/2   1   5      -4.01061215        -6007.432     0.330
   5   2p3/2  1/2  -2   3      -3.97825790         1179.210     0.336
   5   2p1/2  1/2   1   3      -4.01064673         6013.765    -0.336
   5   2p3/2  3/2  -2   3      -3.97822336         3547.117     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.114
                                      (S)             0.113
  *********************************************************


          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    -355.64761017     -1761353.201    -0.992
   6   1s1/2  1/2  -1   2    -355.64759300      1761353.251     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16058278      -154127.533    -0.999
   6   2s1/2  1/2  -1   3     -38.16008942       154130.144     0.999
                                                      2.610    -0.000

   6   2p3/2 -3/2  -2  10     -31.29317589       -25845.695    -0.998
   6   2p3/2 -1/2  -2   3     -31.29304404        -8622.060    -0.332
   6   2p1/2 -1/2   1   5     -31.71590337       -45060.586     0.331
   6   2p3/2  1/2  -2   3     -31.29291226         8608.570     0.334
   6   2p1/2  1/2   1   3     -31.71603268        45073.628    -0.333
   6   2p3/2  3/2  -2   3     -31.29278057        25846.139     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39184115       -21257.786    -1.000
   6   3s1/2  1/2  -1   3      -3.39039040        21257.520     1.000
                                                     -0.266     0.000

   6   3p3/2 -3/2  -2  14      -1.65803996        -2974.737    -1.000
   6   3p3/2 -1/2  -2   4      -1.65754977        -1017.599    -0.306
   6   3p1/2 -1/2   1   5      -1.70535344        -5175.281     0.306
   6   3p3/2  1/2  -2   4      -1.65706944          967.701     0.359
   6   3p1/2  1/2   1   4      -1.70583427         5225.235    -0.359
   6   3p3/2  3/2  -2   3      -1.65659839         2974.670     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.377
                                      (S)             2.394
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001051

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05461078     -2023732.611    -0.991
   7   1s1/2  1/2  -1   2    -392.05458447      2023732.810     0.991
                                                      0.199    -0.000

   7   2s1/2 -1/2  -1   7     -43.01147308      -180154.147    -0.998
   7   2s1/2  1/2  -1   3     -43.01017991       180161.144     0.998
                                                      6.997    -0.000

   7   2p3/2 -3/2  -2   9     -35.61531122       -30275.290    -0.998
   7   2p3/2 -1/2  -2   3     -35.61496916       -10108.669    -0.331
   7   2p1/2 -1/2   1   5     -36.13491947       -52996.978     0.330
   7   2p3/2  1/2  -2   3     -35.61462753        10075.349     0.334
   7   2p1/2  1/2   1   3     -36.13525417        53029.099    -0.333
   7   2p3/2  3/2  -2   3     -35.61428635        30276.474     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95506592       -25416.294    -1.000
   7   3s1/2  1/2  -1   3      -3.95170748        25414.211     1.000
                                                     -2.083     0.000

   7   3p3/2 -3/2  -2  14      -2.03618499        -3606.020    -1.000
   7   3p3/2 -1/2  -2   4      -2.03504676        -1260.446    -0.284
   7   3p1/2 -1/2   1   5      -2.09558995        -6274.521     0.284
   7   3p3/2  1/2  -2   4      -2.03394989         1151.860     0.380
   7   3p1/2  1/2   1   4      -2.09668984         6383.574    -0.379
   7   3p3/2  3/2  -2   3      -2.03289018         3605.542     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.087
                                      (S)             5.113
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000889

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21798135     -2312161.458    -0.990
   8   1s1/2  1/2  -1   2    -430.21801111      2312159.765     0.990
                                                     -1.693     0.000

   8   2s1/2 -1/2  -1   7     -48.05823986      -209137.365    -0.998
   8   2s1/2  1/2  -1   3     -48.06863371       209079.353     0.998
                                                    -58.012     0.000

   8   2p3/2 -3/2  -2   9     -40.11395213       -35191.280    -0.998
   8   2p3/2 -1/2  -2   4     -40.11664128       -11604.914    -0.344
   8   2p1/2 -1/2   1   5     -40.75295789       -62001.744     0.343
   8   2p3/2  1/2  -2   3     -40.11935281        11857.440     0.321
   8   2p1/2  1/2   1   3     -40.75030660        61759.163    -0.320
   8   2p3/2  3/2  -2   3     -40.12208728        35181.484     0.998
                                                      0.148     0.000

   8   3s1/2 -1/2  -1  11      -4.48940746       -29940.907    -1.000
   8   3s1/2  1/2  -1   3      -4.51378234        29966.236     1.000
                                                     25.329    -0.000

   8   3p3/2 -3/2  -2  13      -2.38208301        -4285.103    -1.000
   8   3p3/2 -1/2  -2   4      -2.38852489        -1204.374    -0.563
   8   3p1/2 -1/2   1   5      -2.47612916        -7796.159     0.563
   8   3p3/2  1/2  -2   4      -2.39610072         1973.279     0.026
   8   3p1/2  1/2   1   4      -2.46851690         7021.535    -0.025
   8   3p3/2  3/2  -2   3      -2.40576723         4290.825     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -34.226
                                      (S)           -34.376
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002199


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0325246241
                  INT       -0.0325246241     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004568237
                  INT       -0.0004568237     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000066426
                  INT        0.0000066426     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241091930
                  INT       -0.0241091930     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005965044
                  INT       -0.0005965044     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002216109
                  INT       -0.0002216109     RAT   1.0000000000
 IT   3  charge   DNS        0.0008372477
                  INT        0.0008372477     RAT   1.0000000000
 IT   3  spin     DNS       -0.0029910959
                  INT       -0.0029910959     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000418792
                  INT       -0.0000418792     RAT   1.0000000000
 IT   4  charge   DNS        0.0146640482
                  INT        0.0146640482     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027730780
                  INT       -0.0027730780     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000999423
                  INT        0.0000999423     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329845864
                  INT       -0.0329845864     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003382411
                  INT       -0.0003382411     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000121851
                  INT       -0.0000121851     RAT   1.0000000000
 IT   6  charge   DNS       -0.0501090037
                  INT       -0.0501090037     RAT   1.0000000000
 IT   6  spin     DNS       -0.0020596460
                  INT       -0.0020596460     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000565797
                  INT       -0.0000565797     RAT   1.0000000000
 IT   7  charge   DNS       -0.0437197411
                  INT       -0.0437197411     RAT   1.0000000000
 IT   7  spin     DNS       -0.0035396256
                  INT       -0.0035396256     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000240867
                  INT       -0.0000240867     RAT   1.0000000000
 IT   8  charge   DNS       -0.0276884073
                  INT       -0.0276884073     RAT   1.0000000000
 IT   8  spin     DNS        0.0038624000
                  INT        0.0038624000     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004517149
                  INT       -0.0004517149     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0067729398
 <SCF>:     TOTDOSEF    30.2886611770  TOTDOSEFX   30.2886611770

 <CHRDNS>:  TOTNOS       9.0067729398  DQ           0.0067729398
 <CHRDNS>:  TOTDOS      30.2886611770  TOTDOSX     30.2886611770


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00677294 els.
 E_F CORRECTION     -0.00022361
 NEW FERMI ENERGY    0.69928590


  33 E= 0.6993 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1284   1.0519    0.0014  -0.0011  -0.00000  0.00000    -3.00 s      0.14
  p    1.5572   1.5346   -0.0184  -0.0049   0.00095  0.00000     0.02 ns     0.00
  d    1.4813   0.3219    0.0105   0.0008  -0.00334 -0.00005    -0.01 cor    0.14
  f    0.3701   0.0596   -0.0013   0.0004  -0.00081  0.00001   -0.01
 sum   3.5371   2.9679   -0.0078  -0.0048  -0.00319 -0.00004    -2.99 v+c   -2.86
 E_band         1.28644198 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6993 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5635   -0.0009  -0.0013   0.00000  0.00000    -6.55 s      1.54
  p    2.6515   0.6617   -0.1184  -0.0012   0.00106 -0.00005    -0.06 ns    -0.01
  d   17.2557   2.6047   -0.5485  -0.0178   0.03442 -0.00079    -0.11 cor    1.52
  f    0.3789   0.0666   -0.0015   0.0004  -0.00067  0.00002   -0.00
 sum  20.4517   3.8965   -0.6693  -0.0200   0.03481 -0.00083    -6.72 v+c   -5.20
 E_band         2.21898058 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6993 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6064   -0.0005  -0.0017   0.00000  0.00000    -8.32 s      4.17
  p    2.4664   0.7275   -0.1024  -0.0023   0.00123 -0.00004    -0.02 ns    -0.02
  d   17.7338   3.5923   -0.3253  -0.0481   0.03655  0.00022     0.22 cor    4.15
  f    0.3654   0.0633   -0.0014   0.0003  -0.00068  0.00002   -0.00
 sum  20.7263   4.9895   -0.4296  -0.0517   0.03710  0.00019    -8.12 v+c   -3.98
 E_band         2.86861482 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6993 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398   -0.0009   0.0009   0.00000 -0.00000     7.07 s    -21.43
  p    2.3998   0.7692   -0.1046   0.0015   0.00142 -0.00007    -0.10 ns     0.10
  d   16.3120   4.5988   -0.9238   0.1344   0.08679 -0.00141    -1.08 cor  -21.33
  f    0.3524   0.0605   -0.0008   0.0004  -0.00064  0.00002   -0.01
 sum  19.2242   6.0684   -1.0301   0.1373   0.08758 -0.00147     5.89 v+c  -15.44
 E_band         3.50187983 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6993 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2399   1.0403    0.0058  -0.0010  -0.00000  0.00000    -2.79 s      0.11
  p    1.4888   1.5393   -0.0133  -0.0042   0.00043  0.00001     0.02 ns     0.00
  d    1.9163   0.3696   -0.0495   0.0006  -0.00390 -0.00011    -0.01 cor    0.11
  f    0.3387   0.0626   -0.0101   0.0002  -0.00095 -0.00000   -0.00
 sum   3.9837   3.0119   -0.0671  -0.0044  -0.00441 -0.00011    -2.78 v+c   -2.67
 E_band         1.26509301 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6993 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2171   0.5520    0.0015  -0.0012  -0.00000  0.00000    -5.63 s      2.39
  p    2.0642   0.7244   -0.0735  -0.0017   0.00064 -0.00001    -0.00 ns    -0.02
  d   11.9418   2.5909   -0.1611  -0.0231   0.00828 -0.00029     0.00 cor    2.38
  f    0.3696   0.0687   -0.0107   0.0002  -0.00100 -0.00000   -0.00
 sum  14.5927   3.9360   -0.2438  -0.0257   0.00792 -0.00031    -5.63 v+c   -3.26
 E_band         2.16240469 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6993 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2194   0.5927    0.0020  -0.0015  -0.00000  0.00000    -7.43 s      5.11
  p    1.9678   0.7828   -0.0641  -0.0025   0.00061 -0.00001     0.02 ns    -0.03
  d   16.8065   3.5853   -0.0254  -0.0532   0.00340  0.00031     0.26 cor    5.09
  f    0.3548   0.0656   -0.0104   0.0002  -0.00096 -0.00000   -0.00
 sum  19.3485   5.0265   -0.0980  -0.0570   0.00304  0.00030    -7.16 v+c   -2.07
 E_band         2.80494219 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6993 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2252   0.6216    0.0017   0.0025  -0.00000 -0.00000    15.41 s    -34.38
  p    1.9529   0.8150   -0.0695   0.0035   0.00076 -0.00005    -0.10 ns     0.15
  d   21.2922   4.6073    0.4491   0.2978   0.12070 -0.00449    -2.98 cor  -34.23
  f    0.3408   0.0627   -0.0094   0.0004  -0.00092 -0.00000   -0.00
 sum  23.8111   6.1067    0.3719   0.3042   0.12055 -0.00454    12.33 v+c  -21.90
 E_band         3.45454248 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2887   9.0000             0.0652           -0.00154
 E_band         4.88412595 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.967938801099994     
 <SCF>:   QEL    21.896450472742490     
 <SCF>:   QEL    22.989493699085546     
 <SCF>:   QEL    24.068368779563464     
 <SCF>:   QEL    13.011876244513784     
 <SCF>:   QEL    21.936025940147914     
 <SCF>:   QEL    23.026491525427168     
 <SCF>:   QEL    24.106698679531288     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96794  -0.03206  -0.00000    1  -0.00720   0.00505
       2   721  22  21.89645  -0.10355  -0.00000    1  -0.00720   0.00505
       3   721  23  22.98949  -0.01051  -0.00000    1  -0.00720   0.00505
       4   721  24  24.06837   0.06837   0.00000    1  -0.00720   0.00505
       5   721  13  13.01188   0.01188  -0.00000    2   0.00720  -0.00505
       6   721  22  21.93603  -0.06397   0.00000    2   0.00720  -0.00505
       7   721  23  23.02649   0.02649   0.00000    2   0.00720  -0.00505
       8   721  24  24.10670   0.10670   0.00000    2   0.00720  -0.00505

     total energy       -3090.30202726

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750863
 *******************************************************************************

     rms-error for type  1:  V =  3.0060D-03     B =  5.1225D-04
     rms-error for type  2:  V =  4.1510D-03     B =  7.6357D-04
     rms-error for type  3:  V =  4.4812D-03     B =  1.1042D-03
     rms-error for type  4:  V =  3.5301D-03     B =  1.2387D-02
     rms-error for type  5:  V =  4.8257D-03     B =  6.2585D-04
     rms-error for type  6:  V =  1.2714D-03     B =  4.5173D-04
     rms-error for type  7:  V =  3.8561D-03     B =  4.1872D-04
     rms-error for type  8:  V =  3.2434D-03     B =  7.6299D-03
     iter.  21     average:  V =  4.8257D-03     B =  1.2387D-02

     execution time for last iteration        13.689 sec


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


 *******************************************************************************
  21 ERR 0.483E-02 0.124E-01 EF  0.69929 -0.00022 D  30.289 M   0.0652  -0.0015
     ETOT      -3090.30202726    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.639

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.388041     2     2    core     -
          Al     1  13   2  s  1/2      -6.751748     2     4    core     -
          Al     1  13   2  p  1/2      -3.994832
          Al     1  13   2  p  3/2      -3.962508     6    10    core     -

          Ti     2  22   1  s  1/2    -355.621686     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133236     2     4    core     -
          Ti     2  22   2  p  1/2     -31.688980
          Ti     2  22   2  p  3/2     -31.265987     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370745     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686794
          Ti     2  22   3  p  3/2      -1.638688     6    18    core     -

          V      3  23   1  s  1/2    -392.029563     2     2    core     -
          V      3  23   2  s  1/2     -42.986155     2     4    core     -
          V      3  23   2  p  1/2     -36.110360
          V      3  23   2  p  3/2     -35.590079     6    10    core     -
          V      3  23   3  s  1/2      -3.933720     2    12    core     -
          V      3  23   3  p  1/2      -2.077531
          V      3  23   3  p  3/2      -2.016100     6    18    core     -

          Cr     4  24   1  s  1/2    -430.200097     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047847     2     4    core     -
          Cr     4  24   2  p  1/2     -40.735750
          Cr     4  24   2  p  3/2     -40.102182     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489477     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459197
          Cr     4  24   3  p  3/2      -2.382498     6    18    core     -

          Al     5  13   1  s  1/2    -109.410377     2     2    core     -
          Al     5  13   2  s  1/2      -6.768164     2     4    core     -
          Al     5  13   2  p  1/2      -4.011448
          Al     5  13   2  p  3/2      -3.979095     6    10    core     -

          Ti     6  22   1  s  1/2    -355.646321     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159736     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715277
          Ti     6  22   2  p  3/2     -31.292293     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391150     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705621
          Ti     6  22   3  p  3/2      -1.657358     6    18    core     -

          V      7  23   1  s  1/2    -392.053113     2     2    core     -
          V      7  23   2  s  1/2     -43.010038     2     4    core     -
          V      7  23   2  p  1/2     -36.134200
          V      7  23   2  p  3/2     -35.613919     6    10    core     -
          V      7  23   3  s  1/2      -3.953401     2    12    core     -
          V      7  23   3  p  1/2      -2.096127
          V      7  23   3  p  3/2      -2.034568     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215295     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061818     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749835
          Cr     8  24   2  p  3/2     -40.116257     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501638     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470769
          Cr     8  24   3  p  3/2      -2.393993     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38807892      -345270.985    -0.997
   1   1s1/2  1/2  -1   2    -109.38800327       345271.124     0.997
                                                      0.139    -0.000

   1   2s1/2 -1/2  -1  12      -6.75179349       -23337.758    -1.000
   1   2s1/2  1/2  -1   3      -6.75170240        23337.755     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96256389        -3544.006    -1.000
   1   2p3/2 -1/2  -2   4      -3.96252681        -1184.748    -0.330
   1   2p1/2 -1/2   1   5      -3.99481357        -6002.014     0.330
   1   2p3/2  1/2  -2   3      -3.96248981         1177.961     0.336
   1   2p1/2  1/2   1   3      -3.99485055         6008.786    -0.336
   1   2p3/2  3/2  -2   3      -3.96245289         3544.021     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.136
                                      (S)             0.136
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62169417     -1761354.097    -0.992
   2   1s1/2  1/2  -1   2    -355.62167722      1761354.106     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13340825      -154127.346    -0.999
   2   2s1/2  1/2  -1   3     -38.13306451       154129.139     0.999
                                                      1.793    -0.000

   2   2p3/2 -3/2  -2  10     -31.26612516       -25845.913    -0.998
   2   2p3/2 -1/2  -2   3     -31.26603304        -8620.073    -0.332
   2   2p1/2 -1/2   1   5     -31.68893523       -45062.839     0.331
   2   2p3/2  1/2  -2   3     -31.26594097         8610.646     0.333
   2   2p1/2  1/2   1   3     -31.68902561        45071.957    -0.332
   2   2p3/2  3/2  -2   3     -31.26584893        25846.218     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37124810       -21223.538    -1.000
   2   3s1/2  1/2  -1   3      -3.37024249        21223.350     1.000
                                                     -0.188     0.000

   2   3p3/2 -3/2  -2  14      -1.63918808        -2966.893    -1.000
   2   3p3/2 -1/2  -2   4      -1.63885028        -1006.787    -0.315
   2   3p1/2 -1/2   1   5      -1.68663184        -5170.130     0.314
   2   3p3/2  1/2  -2   3      -1.63851718          972.172     0.352
   2   3p1/2  1/2   1   3      -1.68696528         5204.780    -0.351
   2   3p3/2  3/2  -2   3      -1.63818861         2966.848     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.600
                                      (S)             1.613
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000849

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02957627     -2023731.454    -0.991
   3   1s1/2  1/2  -1   2    -392.02954892      2023731.615     0.991
                                                      0.161    -0.000

   3   2s1/2 -1/2  -1   7     -42.98670312      -180152.461    -0.998
   3   2s1/2  1/2  -1   3     -42.98560623       180158.373     0.998
                                                      5.911    -0.000

   3   2p3/2 -3/2  -2   9     -35.59051429       -30275.031    -0.998
   3   2p3/2 -1/2  -2   3     -35.59022376       -10106.031    -0.331
   3   2p1/2 -1/2   1   5     -36.11021844       -52998.811     0.330
   3   2p3/2  1/2  -2   3     -35.58993355        10077.725     0.334
   3   2p1/2  1/2   1   3     -36.11050280        53026.104    -0.333
   3   2p3/2  3/2  -2   3     -35.58964366        30276.031     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.93514884       -25389.123    -1.000
   3   3s1/2  1/2  -1   3      -3.93229078        25387.422     1.000
                                                     -1.701     0.000

   3   3p3/2 -3/2  -2  14      -2.01750332        -3599.509    -1.000
   3   3p3/2 -1/2  -2   4      -2.01653875        -1249.100    -0.292
   3   3p1/2 -1/2   1   5      -2.07709104        -6272.742     0.291
   3   3p3/2  1/2  -2   4      -2.01560405         1156.595     0.373
   3   3p1/2  1/2   1   4      -2.07802822         6365.624    -0.373
   3   3p3/2  3/2  -2   3      -2.01469659         3599.122     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.348
                                      (S)             4.372
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000916

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20010223     -2312156.688    -0.990
   4   1s1/2  1/2  -1   2    -430.20009197      2312155.776     0.990
                                                     -0.911     0.000

   4   2s1/2 -1/2  -1   7     -48.04486863      -209120.194    -0.998
   4   2s1/2  1/2  -1   3     -48.05082558       209086.692     0.998
                                                    -33.502     0.000

   4   2p3/2 -3/2  -2   9     -40.09985616       -35188.117    -0.998
   4   2p3/2 -1/2  -2   4     -40.10139927       -11657.021    -0.339
   4   2p1/2 -1/2   1   5     -40.73651500       -61949.470     0.338
   4   2p3/2  1/2  -2   3     -40.10294975        11801.398     0.326
   4   2p1/2  1/2   1   3     -40.73499934        61810.834    -0.325
   4   2p3/2  3/2  -2   3     -40.10450768        35182.462     0.998
                                                      0.086     0.000

   4   3s1/2 -1/2  -1  11      -4.48250670       -29929.859    -1.000
   4   3s1/2  1/2  -1   3      -4.49644728        29945.079     1.000
                                                     15.220    -0.000

   4   3p3/2 -3/2  -2  13      -2.37573721        -4282.224    -1.000
   4   3p3/2 -1/2  -2   4      -2.37974493        -1266.767    -0.476
   4   3p1/2 -1/2   1   5      -2.46196092        -7724.439     0.475
   4   3p3/2  1/2  -2   4      -2.38419038         1696.996     0.164
   4   3p1/2  1/2   1   4      -2.45749357         7290.770    -0.164
   4   3p3/2  3/2  -2   3      -2.38925838         4285.667     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -19.107
                                      (S)           -19.194
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001497

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41041211      -345274.487    -0.997
   5   1s1/2  1/2  -1   2    -109.41034268       345274.600     0.997
                                                      0.113    -0.000

   5   2s1/2 -1/2  -1  12      -6.76820516       -23350.192    -1.000
   5   2s1/2  1/2  -1   3      -6.76812191        23350.192     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97914576        -3546.981    -1.000
   5   2p3/2 -1/2  -2   4      -3.97911204        -1185.429    -0.330
   5   2p1/2 -1/2   1   5      -4.01143131        -6007.313     0.330
   5   2p3/2  1/2  -2   3      -3.97907839         1179.257     0.336
   5   2p1/2  1/2   1   3      -4.01146494         6013.470    -0.336
   5   2p3/2  3/2  -2   3      -3.97904481         3546.996     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.114
                                      (S)             0.113
  *********************************************************


          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    -355.64632937     -1761352.602    -0.992
   6   1s1/2  1/2  -1   2    -355.64631284      1761352.654     0.992
                                                      0.052    -0.000

   6   2s1/2 -1/2  -1   8     -38.15998555      -154126.144    -0.999
   6   2s1/2  1/2  -1   3     -38.15948668       154128.789     0.999
                                                      2.645    -0.000

   6   2p3/2 -3/2  -2  10     -31.29249292       -25845.372    -0.998
   6   2p3/2 -1/2  -2   3     -31.29235967        -8622.025    -0.332
   6   2p1/2 -1/2   1   5     -31.71521179       -45059.964     0.331
   6   2p3/2  1/2  -2   3     -31.29222650         8608.392     0.334
   6   2p1/2  1/2   1   3     -31.71534246        45073.142    -0.333
   6   2p3/2  3/2  -2   3     -31.29209341        25845.822     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39188411       -21256.986    -1.000
   6   3s1/2  1/2  -1   3      -3.39041631        21256.715     1.000
                                                     -0.271     0.000

   6   3p3/2 -3/2  -2  14      -1.65808776        -2974.605    -1.000
   6   3p3/2 -1/2  -2   4      -1.65759167        -1017.875    -0.306
   6   3p1/2 -1/2   1   5      -1.70538786        -5174.725     0.306
   6   3p3/2  1/2  -2   4      -1.65710567          967.388     0.360
   6   3p1/2  1/2   1   4      -1.70587436         5225.268    -0.360
   6   3p3/2  3/2  -2   3      -1.65662918         2974.537     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.409
                                      (S)             2.426
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001068

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05312523     -2023732.000    -0.991
   7   1s1/2  1/2  -1   2    -392.05309989      2023732.205     0.991
                                                      0.204    -0.000

   7   2s1/2 -1/2  -1   7     -43.01070603      -180152.460    -0.998
   7   2s1/2  1/2  -1   3     -43.00937086       180159.697     0.998
                                                      7.236    -0.000

   7   2p3/2 -3/2  -2   9     -35.61444810       -30274.915    -0.998
   7   2p3/2 -1/2  -2   3     -35.61409513       -10109.084    -0.331
   7   2p1/2 -1/2   1   5     -36.13402795       -52995.848     0.330
   7   2p3/2  1/2  -2   3     -35.61374262        10074.703     0.334
   7   2p1/2  1/2   1   3     -36.13437330        53028.989    -0.334
   7   2p3/2  3/2  -2   3     -35.61339057        30276.139     0.998
                                                     -0.016    -0.000

   7   3s1/2 -1/2  -1  10      -3.95513412       -25414.947    -1.000
   7   3s1/2  1/2  -1   3      -3.95166755        25412.778     1.000
                                                     -2.170     0.000

   7   3p3/2 -3/2  -2  14      -2.03626851        -3605.777    -1.000
   7   3p3/2 -1/2  -2   4      -2.03509252        -1262.378    -0.283
   7   3p1/2 -1/2   1   5      -2.09560129        -6272.049     0.283
   7   3p3/2  1/2  -2   4      -2.03396065         1150.309     0.381
   7   3p1/2  1/2   1   4      -2.09673630         6384.605    -0.381
   7   3p3/2  3/2  -2   3      -2.03286830         3605.279     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.244
                                      (S)             5.271
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000916

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21528276     -2312160.135    -0.990
   8   1s1/2  1/2  -1   2    -430.21530792      2312158.510     0.990
                                                     -1.625     0.000

   8   2s1/2 -1/2  -1   7     -48.05679232      -209133.539    -0.998
   8   2s1/2  1/2  -1   3     -48.06684404       209077.397     0.998
                                                    -56.142     0.000

   8   2p3/2 -3/2  -2   9     -40.11232483       -35190.512    -0.998
   8   2p3/2 -1/2  -2   4     -40.11492563       -11608.739    -0.343
   8   2p1/2 -1/2   1   5     -40.75113837       -61996.818     0.342
   8   2p3/2  1/2  -2   3     -40.11754736        11852.899     0.322
   8   2p1/2  1/2   1   3     -40.74857494        61762.282    -0.321
   8   2p3/2  3/2  -2   3     -40.12019053        35181.032     0.998
                                                      0.143     0.000

   8   3s1/2 -1/2  -1  11      -4.48986286       -29938.312    -1.000
   8   3s1/2  1/2  -1   3      -4.51341437        29963.001     1.000
                                                     24.689    -0.000

   8   3p3/2 -3/2  -2  13      -2.38255514        -4284.657    -1.000
   8   3p3/2 -1/2  -2   4      -2.38881962        -1207.795    -0.557
   8   3p1/2 -1/2   1   5      -2.47596242        -7791.570     0.556
   8   3p3/2  1/2  -2   4      -2.39615711         1949.230     0.037
   8   3p1/2  1/2   1   4      -2.46858943         7044.560    -0.037
   8   3p3/2  3/2  -2   3      -2.40543317         4290.234     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -32.934
                                      (S)           -33.078
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002119


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324867729
                  INT       -0.0324867729     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004222516
                  INT       -0.0004222516     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000061563
                  INT        0.0000061563     RAT   1.0000000000
 IT   2  charge   DNS       -0.0242874883
                  INT       -0.0242874883     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006384177
                  INT       -0.0006384177     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002065912
                  INT       -0.0002065912     RAT   1.0000000000
 IT   3  charge   DNS        0.0008082058
                  INT        0.0008082058     RAT   1.0000000000
 IT   3  spin     DNS       -0.0029746591
                  INT       -0.0029746591     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000335236
                  INT       -0.0000335236     RAT   1.0000000000
 IT   4  charge   DNS        0.0148277629
                  INT        0.0148277629     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027059819
                  INT       -0.0027059819     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000917279
                  INT        0.0000917279     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329644397
                  INT       -0.0329644397     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003194712
                  INT       -0.0003194712     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000113147
                  INT       -0.0000113147     RAT   1.0000000000
 IT   6  charge   DNS       -0.0500564556
                  INT       -0.0500564556     RAT   1.0000000000
 IT   6  spin     DNS       -0.0019352520
                  INT       -0.0019352520     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000507483
                  INT       -0.0000507483     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436210310
                  INT       -0.0436210310     RAT   1.0000000000
 IT   7  spin     DNS       -0.0032985230
                  INT       -0.0032985230     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000202747
                  INT       -0.0000202747     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275589639
                  INT       -0.0275589639     RAT   1.0000000000
 IT   8  spin     DNS        0.0039812049
                  INT        0.0039812049     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004358569
                  INT       -0.0004358569     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0021715850
 <SCF>:     TOTDOSEF    30.3309980960  TOTDOSEFX   30.3309980960

 <CHRDNS>:  TOTNOS       9.0021715850  DQ           0.0021715850
 <CHRDNS>:  TOTDOS      30.3309980960  TOTDOSX     30.3309980960


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00217159 els.
 E_F CORRECTION     -0.00007160
 NEW FERMI ENERGY    0.69921431


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   1.0520    0.0015  -0.0010  -0.00000  0.00000    -2.79 s      0.14
  p    1.5625   1.5346   -0.0148  -0.0046   0.00091  0.00000     0.02 ns     0.00
  d    1.4805   0.3219    0.0109   0.0007  -0.00317 -0.00005    -0.01 cor    0.14
  f    0.3702   0.0596   -0.0009   0.0004  -0.00077  0.00001   -0.01
 sum   3.5419   2.9681   -0.0034  -0.0046  -0.00303 -0.00004    -2.78 v+c   -2.65
 E_band         1.28631293 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1661   0.5635   -0.0006  -0.0013   0.00000  0.00000    -6.22 s      1.61
  p    2.6615   0.6616   -0.1080  -0.0012   0.00100 -0.00005    -0.05 ns    -0.01
  d   17.2891   2.6045   -0.5306  -0.0179   0.03328 -0.00073    -0.10 cor    1.60
  f    0.3791   0.0666   -0.0010   0.0003  -0.00064  0.00001   -0.00
 sum  20.4958   3.8961   -0.6402  -0.0201   0.03364 -0.00076    -6.37 v+c   -4.77
 E_band         2.21853989 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1610   0.6064   -0.0002  -0.0016   0.00000  0.00000    -8.06 s      4.37
  p    2.4761   0.7275   -0.0926  -0.0024   0.00116 -0.00004    -0.02 ns    -0.02
  d   17.7848   3.5921   -0.2974  -0.0486   0.03360  0.00027     0.24 cor    4.35
  f    0.3656   0.0633   -0.0010   0.0003  -0.00065  0.00001   -0.00
 sum  20.7875   4.9894   -0.3913  -0.0522   0.03411  0.00025    -7.84 v+c   -3.49
 E_band         2.86816373 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6398   -0.0006   0.0008   0.00000 -0.00000     6.08 s    -19.19
  p    2.4095   0.7692   -0.0945   0.0012   0.00134 -0.00006    -0.09 ns     0.09
  d   16.3430   4.5993   -0.8322   0.1195   0.07946 -0.00127    -0.96 cor  -19.11
  f    0.3526   0.0605   -0.0004   0.0004  -0.00061  0.00002   -0.00
 sum  19.2656   6.0688   -0.9278   0.1219   0.08019 -0.00132     5.03 v+c  -14.08
 E_band         3.50183979 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2398   1.0404    0.0056  -0.0009  -0.00000  0.00000    -2.47 s      0.11
  p    1.4933   1.5392   -0.0103  -0.0039   0.00039  0.00001     0.02 ns     0.00
  d    1.9183   0.3695   -0.0457   0.0004  -0.00352 -0.00011    -0.01 cor    0.11
  f    0.3393   0.0626   -0.0092   0.0002  -0.00087 -0.00000   -0.00
 sum   3.9907   3.0117   -0.0596  -0.0042  -0.00399 -0.00010    -2.46 v+c   -2.34
 E_band         1.26486427 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2173   0.5519    0.0018  -0.0011  -0.00000  0.00000    -5.31 s      2.43
  p    2.0715   0.7244   -0.0656  -0.0017   0.00057 -0.00001     0.00 ns    -0.02
  d   11.9515   2.5906   -0.1340  -0.0221   0.00727 -0.00025     0.01 cor    2.41
  f    0.3703   0.0687   -0.0098   0.0002  -0.00091 -0.00000   -0.00
 sum  14.6106   3.9356   -0.2076  -0.0248   0.00693 -0.00026    -5.30 v+c   -2.89
 E_band         2.16194509 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2196   0.5927    0.0022  -0.0014  -0.00000  0.00000    -7.15 s      5.27
  p    1.9747   0.7828   -0.0568  -0.0025   0.00055 -0.00000     0.02 ns    -0.03
  d   16.8129   3.5854   -0.0054  -0.0523   0.00233  0.00035     0.27 cor    5.24
  f    0.3554   0.0657   -0.0096   0.0001  -0.00088 -0.00000   -0.00
 sum  19.3627   5.0265   -0.0695  -0.0561   0.00199  0.00035    -6.86 v+c   -1.61
 E_band         2.80460534 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2254   0.6216    0.0019   0.0025  -0.00000 -0.00000    15.01 s    -33.08
  p    1.9600   0.8149   -0.0621   0.0033   0.00069 -0.00005    -0.09 ns     0.14
  d   21.2849   4.6077    0.4396   0.2893   0.11676 -0.00433    -2.88 cor  -32.93
  f    0.3414   0.0627   -0.0086   0.0003  -0.00084 -0.00000   -0.00
 sum  23.8117   6.1068    0.3708   0.2953   0.11661 -0.00438    12.03 v+c  -20.90
 E_band         3.45434501 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.3310   9.0000             0.0597           -0.00142
 E_band         4.88357671 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968105666432097     
 <SCF>:   QEL    21.896118695623716     
 <SCF>:   QEL    22.989350718020447     
 <SCF>:   QEL    24.068808411357885     
 <SCF>:   QEL    13.011683523696039     
 <SCF>:   QEL    21.935637580223052     
 <SCF>:   QEL    23.026531807901545     
 <SCF>:   QEL    24.106842317256422     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96811  -0.03189  -0.00000    1  -0.00708   0.00496
       2   721  22  21.89612  -0.10388  -0.00000    1  -0.00708   0.00496
       3   721  23  22.98935  -0.01065  -0.00000    1  -0.00708   0.00496
       4   721  24  24.06881   0.06881   0.00000    1  -0.00708   0.00496
       5   721  13  13.01168   0.01168   0.00000    2   0.00708  -0.00496
       6   721  22  21.93564  -0.06436   0.00000    2   0.00708  -0.00496
       7   721  23  23.02653   0.02653   0.00000    2   0.00708  -0.00496
       8   721  24  24.10684   0.10684   0.00000    2   0.00708  -0.00496

     total energy       -3090.30203821

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750856
 *******************************************************************************

     rms-error for type  1:  V =  8.4016D-04     B =  6.3327D-04
     rms-error for type  2:  V =  7.6077D-03     B =  5.9670D-04
     rms-error for type  3:  V =  5.0374D-03     B =  7.6945D-04
     rms-error for type  4:  V =  8.1246D-03     B =  1.0891D-02
     rms-error for type  5:  V =  1.4639D-03     B =  6.6657D-04
     rms-error for type  6:  V =  2.6819D-03     B =  6.3959D-04
     rms-error for type  7:  V =  8.1525D-04     B =  3.8332D-04
     rms-error for type  8:  V =  5.3071D-03     B =  6.5612D-03
     iter.  22     average:  V =  8.1246D-03     B =  1.0891D-02

     execution time for last iteration        13.686 sec


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


 *******************************************************************************
  22 ERR 0.812E-02 0.109E-01 EF  0.69921 -0.00007 D  30.331 M   0.0597  -0.0014
     ETOT      -3090.30203821    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.639

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.388009     2     2    core     -
          Al     1  13   2  s  1/2      -6.751523     2     4    core     -
          Al     1  13   2  p  1/2      -3.994626
          Al     1  13   2  p  3/2      -3.962302     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622059     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133392     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689163
          Ti     2  22   2  p  3/2     -31.266168     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370732     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686781
          Ti     2  22   3  p  3/2      -1.638675     6    18    core     -

          V      3  23   1  s  1/2    -392.030106     2     2    core     -
          V      3  23   2  s  1/2     -42.986440     2     4    core     -
          V      3  23   2  p  1/2     -36.110681
          V      3  23   2  p  3/2     -35.590397     6    10    core     -
          V      3  23   3  s  1/2      -3.933734     2    12    core     -
          V      3  23   3  p  1/2      -2.077541
          V      3  23   3  p  3/2      -2.016108     6    18    core     -

          Cr     4  24   1  s  1/2    -430.201106     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048433     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736394
          Cr     4  24   2  p  3/2     -40.102822     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489500     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459212
          Cr     4  24   3  p  3/2      -2.382509     6    18    core     -

          Al     5  13   1  s  1/2    -109.410414     2     2    core     -
          Al     5  13   2  s  1/2      -6.768008     2     4    core     -
          Al     5  13   2  p  1/2      -4.011312
          Al     5  13   2  p  3/2      -3.978959     6    10    core     -

          Ti     6  22   1  s  1/2    -355.646657     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159883     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715448
          Ti     6  22   2  p  3/2     -31.292463     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391150     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705621
          Ti     6  22   3  p  3/2      -1.657358     6    18    core     -

          V      7  23   1  s  1/2    -392.053548     2     2    core     -
          V      7  23   2  s  1/2     -43.010261     2     4    core     -
          V      7  23   2  p  1/2     -36.134452
          V      7  23   2  p  3/2     -35.614169     6    10    core     -
          V      7  23   3  s  1/2      -3.953409     2    12    core     -
          V      7  23   3  p  1/2      -2.096132
          V      7  23   3  p  3/2      -2.034573     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216157     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062307     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750376
          Cr     8  24   2  p  3/2     -40.116794     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501646     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470772
          Cr     8  24   3  p  3/2      -2.393994     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38804704      -345271.039    -0.997
   1   1s1/2  1/2  -1   2    -109.38797186       345271.177     0.997
                                                      0.138    -0.000

   1   2s1/2 -1/2  -1  12      -6.75156779       -23337.864    -1.000
   1   2s1/2  1/2  -1   3      -6.75147725        23337.861     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96235754        -3544.035    -1.000
   1   2p3/2 -1/2  -2   4      -3.96232068        -1184.736    -0.330
   1   2p1/2 -1/2   1   5      -3.99460798        -6002.085     0.330
   1   2p3/2  1/2  -2   3      -3.96228391         1177.991     0.336
   1   2p1/2  1/2   1   3      -3.99464473         6008.815    -0.336
   1   2p3/2  3/2  -2   3      -3.96224722         3544.050     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.135
                                      (S)             0.135
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62206731     -1761354.333    -0.992
   2   1s1/2  1/2  -1   2    -355.62205035      1761354.342     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13356240      -154127.779    -0.999
   2   2s1/2  1/2  -1   3     -38.13322097       154129.559     0.999
                                                      1.780    -0.000

   2   2p3/2 -3/2  -2  10     -31.26630540       -25846.013    -0.998
   2   2p3/2 -1/2  -2   3     -31.26621388        -8620.075    -0.332
   2   2p1/2 -1/2   1   5     -31.68911847       -45063.040     0.331
   2   2p3/2  1/2  -2   3     -31.26612241         8610.710     0.333
   2   2p1/2  1/2   1   3     -31.68920827        45072.099    -0.332
   2   2p3/2  3/2  -2   3     -31.26603097        25846.316     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37123128       -21223.695    -1.000
   2   3s1/2  1/2  -1   3      -3.37023245        21223.507     1.000
                                                     -0.187     0.000

   2   3p3/2 -3/2  -2  14      -1.63917137        -2966.918    -1.000
   2   3p3/2 -1/2  -2   4      -1.63883587        -1006.671    -0.315
   2   3p1/2 -1/2   1   5      -1.68661998        -5170.298     0.315
   2   3p3/2  1/2  -2   3      -1.63850502          972.290     0.351
   2   3p1/2  1/2   1   3      -1.68695117         5204.715    -0.351
   2   3p3/2  3/2  -2   3      -1.63817863         2966.873     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.589
                                      (S)             1.602
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000844

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03011992     -2023731.738    -0.991
   3   1s1/2  1/2  -1   2    -392.03009265      2023731.898     0.991
                                                      0.161    -0.000

   3   2s1/2 -1/2  -1   7     -42.98698532      -180153.058    -0.998
   3   2s1/2  1/2  -1   3     -42.98589516       180158.933     0.998
                                                      5.875    -0.000

   3   2p3/2 -3/2  -2   9     -35.59082949       -30275.163    -0.998
   3   2p3/2 -1/2  -2   3     -35.59054073       -10105.988    -0.331
   3   2p1/2 -1/2   1   5     -36.11053961       -52999.119     0.330
   3   2p3/2  1/2  -2   3     -35.59025229        10077.854     0.334
   3   2p1/2  1/2   1   3     -36.11082225        53026.246    -0.333
   3   2p3/2  3/2  -2   3     -35.58996416        30276.157     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.93515405       -25389.546    -1.000
   3   3s1/2  1/2  -1   3      -3.93231325        25387.856     1.000
                                                     -1.690     0.000

   3   3p3/2 -3/2  -2  14      -2.01750293        -3599.588    -1.000
   3   3p3/2 -1/2  -2   4      -2.01654435        -1248.811    -0.292
   3   3p1/2 -1/2   1   5      -2.07710301        -6273.201     0.292
   3   3p3/2  1/2  -2   4      -2.01561527         1156.864     0.373
   3   3p1/2  1/2   1   4      -2.07803455         6365.521    -0.373
   3   3p3/2  3/2  -2   3      -2.01471312         3599.203     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.322
                                      (S)             4.345
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000910

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20111006     -2312157.228    -0.990
   4   1s1/2  1/2  -1   2    -430.20110095      2312156.308     0.990
                                                     -0.920     0.000

   4   2s1/2 -1/2  -1   7     -48.04543660      -209121.378    -0.998
   4   2s1/2  1/2  -1   3     -48.05142873       209087.689     0.998
                                                    -33.689     0.000

   4   2p3/2 -3/2  -2   9     -40.10048217       -35188.365    -0.998
   4   2p3/2 -1/2  -2   4     -40.10203452       -11656.673    -0.339
   4   2p1/2 -1/2   1   5     -40.73716426       -61950.281     0.338
   4   2p3/2  1/2  -2   3     -40.10359432        11801.918     0.326
   4   2p1/2  1/2   1   3     -40.73563946        61810.809    -0.325
   4   2p3/2  3/2  -2   3     -40.10516167        35182.678     0.998
                                                      0.086     0.000

   4   3s1/2 -1/2  -1  11      -4.48248579       -29930.808    -1.000
   4   3s1/2  1/2  -1   3      -4.49651346        29946.074     1.000
                                                     15.266    -0.000

   4   3p3/2 -3/2  -2  13      -2.37570572        -4282.401    -1.000
   4   3p3/2 -1/2  -2   4      -2.37973594        -1266.105    -0.476
   4   3p1/2 -1/2   1   5      -2.46199619        -7725.490     0.476
   4   3p3/2  1/2  -2   4      -2.38420885         1699.125     0.163
   4   3p1/2  1/2   1   4      -2.45750131         7289.018    -0.163
   4   3p3/2  3/2  -2   3      -2.38931274         4285.854     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -19.255
                                      (S)           -19.343
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001510

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41044847      -345274.535    -0.997
   5   1s1/2  1/2  -1   2    -109.41037952       345274.648     0.997
                                                      0.112    -0.000

   5   2s1/2 -1/2  -1  12      -6.76804916       -23350.307    -1.000
   5   2s1/2  1/2  -1   3      -6.76796646        23350.307     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97900896        -3547.012    -1.000
   5   2p3/2 -1/2  -2   4      -3.97897547        -1185.418    -0.330
   5   2p1/2 -1/2   1   5      -4.01129529        -6007.386     0.330
   5   2p3/2  1/2  -2   3      -3.97894204         1179.288     0.336
   5   2p1/2  1/2   1   3      -4.01132870         6013.503    -0.336
   5   2p3/2  3/2  -2   3      -3.97890868         3547.026     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.113
                                      (S)             0.113
  *********************************************************


          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    -355.64666570     -1761352.797    -0.992
   6   1s1/2  1/2  -1   2    -355.64664918      1761352.848     0.992
                                                      0.052    -0.000

   6   2s1/2 -1/2  -1   8     -38.16013023      -154126.523    -0.999
   6   2s1/2  1/2  -1   3     -38.15963539       154129.146     0.999
                                                      2.623    -0.000

   6   2p3/2 -3/2  -2  10     -31.29266076       -25845.460    -0.998
   6   2p3/2 -1/2  -2   3     -31.29252857        -8621.999    -0.332
   6   2p1/2 -1/2   1   5     -31.71538332       -45060.166     0.331
   6   2p3/2  1/2  -2   3     -31.29239646         8608.475     0.334
   6   2p1/2  1/2   1   3     -31.71551295        45073.239    -0.333
   6   2p3/2  3/2  -2   3     -31.29226443        25845.906     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39187799       -21257.131    -1.000
   6   3s1/2  1/2  -1   3      -3.39042193        21256.863     1.000
                                                     -0.268     0.000

   6   3p3/2 -3/2  -2  14      -1.65808158        -2974.628    -1.000
   6   3p3/2 -1/2  -2   4      -1.65758952        -1017.665    -0.306
   6   3p1/2 -1/2   1   5      -1.70538969        -5174.987     0.306
   6   3p3/2  1/2  -2   4      -1.65710739          967.580     0.359
   6   3p1/2  1/2   1   4      -1.70587231         5225.127    -0.359
   6   3p3/2  3/2  -2   3      -1.65663462         2974.561     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.390
                                      (S)             2.407
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001060

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05356054     -2023732.223    -0.991
   7   1s1/2  1/2  -1   2    -392.05353529      2023732.426     0.991
                                                      0.203    -0.000

   7   2s1/2 -1/2  -1   7     -43.01092379      -180152.954    -0.998
   7   2s1/2  1/2  -1   3     -43.00959903       180160.134     0.998
                                                      7.180    -0.000

   7   2p3/2 -3/2  -2   9     -35.61469366       -30275.025    -0.998
   7   2p3/2 -1/2  -2   3     -35.61434342       -10108.985    -0.331
   7   2p1/2 -1/2   1   5     -36.13428096       -52996.160     0.330
   7   2p3/2  1/2  -2   3     -35.61399365        10074.871     0.334
   7   2p1/2  1/2   1   3     -36.13462362        53029.044    -0.334
   7   2p3/2  3/2  -2   3     -35.61364434        30276.240     0.998
                                                     -0.016    -0.000

   7   3s1/2 -1/2  -1  10      -3.95512897       -25415.275    -1.000
   7   3s1/2  1/2  -1   3      -3.95168914        25413.123     1.000
                                                     -2.152     0.000

   7   3p3/2 -3/2  -2  14      -2.03625956        -3605.837    -1.000
   7   3p3/2 -1/2  -2   4      -2.03509295        -1261.897    -0.283
   7   3p1/2 -1/2   1   5      -2.09561024        -6272.662     0.283
   7   3p3/2  1/2  -2   4      -2.03396977         1150.693     0.381
   7   3p1/2  1/2   1   4      -2.09673654         6384.349    -0.380
   7   3p3/2  3/2  -2   3      -2.03288551         3605.343     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.204
                                      (S)             5.231
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000909

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21614418     -2312160.608    -0.990
   8   1s1/2  1/2  -1   2    -430.21617032      2312158.978     0.990
                                                     -1.630     0.000

   8   2s1/2 -1/2  -1   7     -48.05727273      -209134.532    -0.998
   8   2s1/2  1/2  -1   3     -48.06734191       209078.301     0.998
                                                    -56.231     0.000

   8   2p3/2 -3/2  -2   9     -40.11285480       -35190.722    -0.998
   8   2p3/2 -1/2  -2   4     -40.11546021       -11608.596    -0.343
   8   2p1/2 -1/2   1   5     -40.75168177       -61997.373     0.342
   8   2p3/2  1/2  -2   3     -40.11808662        11853.192     0.322
   8   2p1/2  1/2   1   3     -40.74911374        61762.416    -0.321
   8   2p3/2  3/2  -2   3     -40.12073456        35181.227     0.998
                                                      0.144     0.000

   8   3s1/2 -1/2  -1  11      -4.48984815       -29939.108    -1.000
   8   3s1/2  1/2  -1   3      -4.51344512        29963.802     1.000
                                                     24.694    -0.000

   8   3p3/2 -3/2  -2  13      -2.38253251        -4284.803    -1.000
   8   3p3/2 -1/2  -2   4      -2.38880707        -1207.633    -0.557
   8   3p1/2 -1/2   1   5      -2.47597776        -7792.042     0.557
   8   3p3/2  1/2  -2   4      -2.39615803         1950.607     0.036
   8   3p1/2  1/2   1   4      -2.46859129         7043.491    -0.036
   8   3p3/2  3/2  -2   3      -2.40545587         4290.381     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -33.022
                                      (S)           -33.167
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002125


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324686849
                  INT       -0.0324686849     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004243145
                  INT       -0.0004243145     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000062169
                  INT        0.0000062169     RAT   1.0000000000
 IT   2  charge   DNS       -0.0243876420
                  INT       -0.0243876420     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006181149
                  INT       -0.0006181149     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002084479
                  INT       -0.0002084479     RAT   1.0000000000
 IT   3  charge   DNS        0.0007799521
                  INT        0.0007799521     RAT   1.0000000000
 IT   3  spin     DNS       -0.0029636902
                  INT       -0.0029636902     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000350486
                  INT       -0.0000350486     RAT   1.0000000000
 IT   4  charge   DNS        0.0148731357
                  INT        0.0148731357     RAT   1.0000000000
 IT   4  spin     DNS       -0.0026939811
                  INT       -0.0026939811     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000914455
                  INT        0.0000914455     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329563119
                  INT       -0.0329563119     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003193422
                  INT       -0.0003193422     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000112769
                  INT       -0.0000112769     RAT   1.0000000000
 IT   6  charge   DNS       -0.0500357220
                  INT       -0.0500357220     RAT   1.0000000000
 IT   6  spin     DNS       -0.0019377433
                  INT       -0.0019377433     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000512116
                  INT       -0.0000512116     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435764906
                  INT       -0.0435764906     RAT   1.0000000000
 IT   7  spin     DNS       -0.0033100295
                  INT       -0.0033100295     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000205559
                  INT       -0.0000205559     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275023364
                  INT       -0.0275023364     RAT   1.0000000000
 IT   8  spin     DNS        0.0039721290
                  INT        0.0039721290     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004361818
                  INT       -0.0004361818     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9996935243
 <SCF>:     TOTDOSEF    30.3610038743  TOTDOSEFX   30.3610038743

 <CHRDNS>:  TOTNOS       8.9996935243  DQ          -0.0003064757
 <CHRDNS>:  TOTDOS      30.3610038743  TOTDOSX     30.3610038743


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00030648 els.
 E_F CORRECTION      0.00001009
 NEW FERMI ENERGY    0.69922440


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1288   1.0519    0.0014  -0.0010  -0.00000  0.00000    -2.81 s      0.13
  p    1.5652   1.5346   -0.0153  -0.0046   0.00092  0.00000     0.02 ns     0.00
  d    1.4805   0.3219    0.0107   0.0007  -0.00318 -0.00005    -0.01 cor    0.14
  f    0.3703   0.0596   -0.0010   0.0004  -0.00077  0.00001   -0.01
 sum   3.5447   2.9680   -0.0042  -0.0046  -0.00303 -0.00004    -2.80 v+c   -2.66
 E_band         1.28632574 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1663   0.5635   -0.0007  -0.0013   0.00000  0.00000    -6.24 s      1.60
  p    2.6666   0.6616   -0.1089  -0.0012   0.00100 -0.00005    -0.05 ns    -0.01
  d   17.3031   2.6044   -0.5311  -0.0178   0.03307 -0.00073    -0.10 cor    1.59
  f    0.3792   0.0666   -0.0011   0.0003  -0.00064  0.00001   -0.00
 sum  20.5153   3.8961   -0.6418  -0.0200   0.03343 -0.00077    -6.39 v+c   -4.81
 E_band         2.21855471 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1613   0.6064   -0.0003  -0.0016   0.00000  0.00000    -8.07 s      4.35
  p    2.4811   0.7275   -0.0936  -0.0023   0.00116 -0.00004    -0.02 ns    -0.02
  d   17.8123   3.5921   -0.3011  -0.0485   0.03376  0.00027     0.24 cor    4.32
  f    0.3658   0.0633   -0.0011   0.0003  -0.00065  0.00001   -0.00
 sum  20.8204   4.9894   -0.3961  -0.0521   0.03427  0.00024    -7.85 v+c   -3.53
 E_band         2.86822286 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6398   -0.0007   0.0008   0.00000 -0.00000     6.15 s    -19.34
  p    2.4145   0.7692   -0.0956   0.0012   0.00134 -0.00007    -0.09 ns     0.09
  d   16.3706   4.5992   -0.8424   0.1204   0.08007 -0.00128    -0.97 cor  -19.26
  f    0.3527   0.0605   -0.0005   0.0004  -0.00061  0.00002   -0.00
 sum  19.2986   6.0687   -0.9392   0.1228   0.08080 -0.00132     5.09 v+c  -14.17
 E_band         3.50185132 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2398   1.0404    0.0056  -0.0009  -0.00000  0.00000    -2.49 s      0.11
  p    1.4954   1.5392   -0.0107  -0.0039   0.00039  0.00001     0.02 ns     0.00
  d    1.9194   0.3695   -0.0460   0.0005  -0.00355 -0.00011    -0.01 cor    0.11
  f    0.3397   0.0626   -0.0093   0.0002  -0.00087 -0.00000   -0.00
 sum   3.9944   3.0118   -0.0604  -0.0042  -0.00402 -0.00010    -2.48 v+c   -2.36
 E_band         1.26492155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2175   0.5520    0.0017  -0.0011  -0.00000  0.00000    -5.32 s      2.41
  p    2.0754   0.7244   -0.0664  -0.0017   0.00058 -0.00001     0.00 ns    -0.02
  d   11.9594   2.5908   -0.1370  -0.0221   0.00732 -0.00025     0.01 cor    2.39
  f    0.3707   0.0687   -0.0099   0.0002  -0.00092 -0.00000   -0.00
 sum  14.6230   3.9358   -0.2115  -0.0248   0.00698 -0.00027    -5.31 v+c   -2.92
 E_band         2.16208123 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2198   0.5927    0.0021  -0.0014  -0.00000  0.00000    -7.15 s      5.23
  p    1.9786   0.7828   -0.0575  -0.0025   0.00055 -0.00000     0.02 ns    -0.03
  d   16.8209   3.5854   -0.0085  -0.0522   0.00241  0.00035     0.27 cor    5.20
  f    0.3558   0.0657   -0.0097   0.0002  -0.00089 -0.00000   -0.00
 sum  19.3751   5.0266   -0.0735  -0.0560   0.00207  0.00034    -6.87 v+c   -1.66
 E_band         2.80470662 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2256   0.6216    0.0019   0.0025  -0.00000 -0.00000    15.04 s    -33.17
  p    1.9638   0.8149   -0.0629   0.0033   0.00070 -0.00005    -0.09 ns     0.15
  d   21.2902   4.6075    0.4354   0.2898   0.11684 -0.00434    -2.89 cor  -33.02
  f    0.3417   0.0627   -0.0087   0.0003  -0.00085 -0.00000   -0.00
 sum  23.8213   6.1067    0.3657   0.2959   0.11669 -0.00439    12.06 v+c  -20.96
 E_band         3.45435536 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.3610   9.0000             0.0601           -0.00143
 E_band         4.88369032 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968026831800183     
 <SCF>:   QEL    21.896100394556559     
 <SCF>:   QEL    22.989360998915465     
 <SCF>:   QEL    24.068695194303064     
 <SCF>:   QEL    13.011779878041134     
 <SCF>:   QEL    21.935803130877574     
 <SCF>:   QEL    23.026588091247312     
 <SCF>:   QEL    24.106724694212410     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96803  -0.03197   0.00000    1  -0.00714   0.00500
       2   721  22  21.89610  -0.10390  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98936  -0.01064   0.00000    1  -0.00714   0.00500
       4   721  24  24.06870   0.06870   0.00000    1  -0.00714   0.00500
       5   721  13  13.01178   0.01178  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93580  -0.06420   0.00000    2   0.00714  -0.00500
       7   721  23  23.02659   0.02659   0.00000    2   0.00714  -0.00500
       8   721  24  24.10672   0.10672  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30203504

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750857
 *******************************************************************************

     rms-error for type  1:  V =  1.2185D-03     B =  6.0836D-04
     rms-error for type  2:  V =  7.1645D-03     B =  5.9219D-04
     rms-error for type  3:  V =  4.6005D-03     B =  7.9523D-04
     rms-error for type  4:  V =  7.0977D-03     B =  1.1039D-02
     rms-error for type  5:  V =  2.2525D-03     B =  6.4660D-04
     rms-error for type  6:  V =  1.4919D-03     B =  6.0139D-04
     rms-error for type  7:  V =  1.0900D-03     B =  3.4602D-04
     rms-error for type  8:  V =  3.1386D-03     B =  6.6823D-03
     iter.  23     average:  V =  7.1645D-03     B =  1.1039D-02

     execution time for last iteration        13.759 sec


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


 *******************************************************************************
  23 ERR 0.716E-02 0.110E-01 EF  0.69922  0.00001 D  30.361 M   0.0601  -0.0014
     ETOT      -3090.30203504    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.639

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.388039     2     2    core     -
          Al     1  13   2  s  1/2      -6.751575     2     4    core     -
          Al     1  13   2  p  1/2      -3.994673
          Al     1  13   2  p  3/2      -3.962350     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622079     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133368     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689144
          Ti     2  22   2  p  3/2     -31.266148     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370738     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686791
          Ti     2  22   3  p  3/2      -1.638685     6    18    core     -

          V      3  23   1  s  1/2    -392.030246     2     2    core     -
          V      3  23   2  s  1/2     -42.986492     2     4    core     -
          V      3  23   2  p  1/2     -36.110742
          V      3  23   2  p  3/2     -35.590458     6    10    core     -
          V      3  23   3  s  1/2      -3.933751     2    12    core     -
          V      3  23   3  p  1/2      -2.077559
          V      3  23   3  p  3/2      -2.016126     6    18    core     -

          Cr     4  24   1  s  1/2    -430.201492     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048615     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736603
          Cr     4  24   2  p  3/2     -40.103028     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489535     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459245
          Cr     4  24   3  p  3/2      -2.382541     6    18    core     -

          Al     5  13   1  s  1/2    -109.410513     2     2    core     -
          Al     5  13   2  s  1/2      -6.768116     2     4    core     -
          Al     5  13   2  p  1/2      -4.011415
          Al     5  13   2  p  3/2      -3.979062     6    10    core     -

          Ti     6  22   1  s  1/2    -355.646690     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159881     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715449
          Ti     6  22   2  p  3/2     -31.292464     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391166     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705639
          Ti     6  22   3  p  3/2      -1.657376     6    18    core     -

          V      7  23   1  s  1/2    -392.053662     2     2    core     -
          V      7  23   2  s  1/2     -43.010309     2     4    core     -
          V      7  23   2  p  1/2     -36.134507
          V      7  23   2  p  3/2     -35.614224     6    10    core     -
          V      7  23   3  s  1/2      -3.953431     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216477     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062454     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750545
          Cr     8  24   2  p  3/2     -40.116961     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501686     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470809
          Cr     8  24   3  p  3/2      -2.394030     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38807545      -345271.088    -0.997
   1   1s1/2  1/2  -1   2    -109.38800193       345271.224     0.997
                                                      0.136    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161972       -23337.829    -1.000
   1   2s1/2  1/2  -1   3      -6.75153119        23337.826     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96240361        -3544.028    -1.000
   1   2p3/2 -1/2  -2   4      -3.96236757        -1184.659    -0.330
   1   2p1/2 -1/2   1   5      -3.99465559        -6002.147     0.330
   1   2p3/2  1/2  -2   3      -3.96233160         1178.062     0.336
   1   2p1/2  1/2   1   3      -3.99469154         6008.729    -0.336
   1   2p3/2  3/2  -2   3      -3.96229572         3544.043     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.133
                                      (S)             0.132
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62208766     -1761354.423    -0.992
   2   1s1/2  1/2  -1   2    -355.62207084      1761354.434     0.992
                                                      0.011    -0.000

   2   2s1/2 -1/2  -1   8     -38.13353974      -154127.828    -0.999
   2   2s1/2  1/2  -1   3     -38.13319633       154129.620     0.999
                                                      1.792    -0.000

   2   2p3/2 -3/2  -2  10     -31.26628611       -25846.026    -0.998
   2   2p3/2 -1/2  -2   3     -31.26619407        -8620.107    -0.332
   2   2p1/2 -1/2   1   5     -31.68909840       -45063.039     0.331
   2   2p3/2  1/2  -2   3     -31.26610206         8610.688     0.333
   2   2p1/2  1/2   1   3     -31.68918871        45072.150    -0.332
   2   2p3/2  3/2  -2   3     -31.26601010        25846.331     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37124074       -21223.546    -1.000
   2   3s1/2  1/2  -1   3      -3.37023545        21223.358     1.000
                                                     -0.188     0.000

   2   3p3/2 -3/2  -2  14      -1.63918508        -2966.889    -1.000
   2   3p3/2 -1/2  -2   4      -1.63884737        -1006.780    -0.315
   2   3p1/2 -1/2   1   5      -1.68662896        -5170.128     0.314
   2   3p3/2  1/2  -2   3      -1.63851437          972.175     0.352
   2   3p1/2  1/2   1   3      -1.68696231         5204.769    -0.351
   2   3p3/2  3/2  -2   3      -1.63818588         2966.843     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.603
                                      (S)             1.615
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000851

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03025947     -2023731.886    -0.991
   3   1s1/2  1/2  -1   2    -392.03023262      2023732.049     0.991
                                                      0.163    -0.000

   3   2s1/2 -1/2  -1   7     -42.98704286      -180153.196    -0.998
   3   2s1/2  1/2  -1   3     -42.98594127       180159.137     0.998
                                                      5.941    -0.000

   3   2p3/2 -3/2  -2   9     -35.59089493       -30275.196    -0.998
   3   2p3/2 -1/2  -2   3     -35.59060322       -10106.145    -0.331
   3   2p1/2 -1/2   1   5     -36.11059993       -52999.047     0.330
   3   2p3/2  1/2  -2   3     -35.59031182        10077.724     0.334
   3   2p1/2  1/2   1   3     -36.11088546        53026.450    -0.333
   3   2p3/2  3/2  -2   3     -35.59002074        30276.201     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.93518623       -25389.526    -1.000
   3   3s1/2  1/2  -1   3      -3.93231550        25387.812     1.000
                                                     -1.714     0.000

   3   3p3/2 -3/2  -2  14      -2.01753577        -3599.585    -1.000
   3   3p3/2 -1/2  -2   4      -2.01656688        -1249.354    -0.291
   3   3p1/2 -1/2   1   5      -2.07711692        -6272.644     0.291
   3   3p3/2  1/2  -2   4      -2.01562810         1156.445     0.373
   3   3p1/2  1/2   1   4      -2.07805818         6365.932    -0.373
   3   3p3/2  3/2  -2   3      -2.01471681         3599.195     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.366
                                      (S)             4.390
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000919

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20149696     -2312157.498    -0.990
   4   1s1/2  1/2  -1   2    -430.20148715      2312156.617     0.990
                                                     -0.881     0.000

   4   2s1/2 -1/2  -1   7     -48.04573627      -209121.185    -0.998
   4   2s1/2  1/2  -1   3     -48.05149378       209088.805     0.998
                                                    -32.380     0.000

   4   2p3/2 -3/2  -2   9     -40.10078068       -35188.356    -0.998
   4   2p3/2 -1/2  -2   4     -40.10227239       -11659.497    -0.339
   4   2p1/2 -1/2   1   5     -40.73734247       -61947.781     0.338
   4   2p3/2  1/2  -2   3     -40.10377096        11799.041     0.326
   4   2p1/2  1/2   1   3     -40.73587753        61813.785    -0.325
   4   2p3/2  3/2  -2   3     -40.10527651        35182.890     0.998
                                                      0.083     0.000

   4   3s1/2 -1/2  -1  11      -4.48279801       -29931.269    -1.000
   4   3s1/2  1/2  -1   3      -4.49627310        29945.978     1.000
                                                     14.709    -0.000

   4   3p3/2 -3/2  -2  13      -2.37600653        -4282.505    -1.000
   4   3p3/2 -1/2  -2   4      -2.37989551        -1270.696    -0.471
   4   3p1/2 -1/2   1   5      -2.46190120        -7720.922     0.471
   4   3p3/2  1/2  -2   4      -2.38419635         1686.242     0.170
   4   3p1/2  1/2   1   4      -2.45757919         7302.049    -0.170
   4   3p3/2  3/2  -2   3      -2.38907614         4285.833     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -18.467
                                      (S)           -18.552
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001448

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41054639      -345274.594    -0.997
   5   1s1/2  1/2  -1   2    -109.41047944       345274.704     0.997
                                                      0.110    -0.000

   5   2s1/2 -1/2  -1  12      -6.76815639       -23350.296    -1.000
   5   2s1/2  1/2  -1   3      -6.76807599        23350.297     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97911092        -3547.011    -1.000
   5   2p3/2 -1/2  -2   4      -3.97907834        -1185.334    -0.331
   5   2p1/2 -1/2   1   5      -4.01139905        -6007.468     0.330
   5   2p3/2  1/2  -2   3      -3.97904582         1179.370     0.336
   5   2p1/2  1/2   1   3      -4.01143154         6013.418    -0.336
   5   2p3/2  3/2  -2   3      -3.97901337         3547.025     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.111
                                      (S)             0.111
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64669859     -1761352.877    -0.992
   6   1s1/2  1/2  -1   2    -355.64668239      1761352.929     0.992
                                                      0.052    -0.000

   6   2s1/2 -1/2  -1   8     -38.16012579      -154126.584    -0.999
   6   2s1/2  1/2  -1   3     -38.15963648       154129.179     0.999
                                                      2.595    -0.000

   6   2p3/2 -3/2  -2  10     -31.29265948       -25845.474    -0.998
   6   2p3/2 -1/2  -2   3     -31.29252877        -8621.927    -0.332
   6   2p1/2 -1/2   1   5     -31.71538520       -45060.259     0.331
   6   2p3/2  1/2  -2   3     -31.29239815         8608.554     0.334
   6   2p1/2  1/2   1   3     -31.71551337        45073.186    -0.333
   6   2p3/2  3/2  -2   3     -31.29226760        25845.915     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39188635       -21257.042    -1.000
   6   3s1/2  1/2  -1   3      -3.39044596        21256.778     1.000
                                                     -0.264     0.000

   6   3p3/2 -3/2  -2  14      -1.65809171        -2974.612    -1.000
   6   3p3/2 -1/2  -2   4      -1.65760500        -1017.369    -0.306
   6   3p1/2 -1/2   1   5      -1.70540965        -5175.251     0.306
   6   3p3/2  1/2  -2   4      -1.65712801          967.819     0.359
   6   3p1/2  1/2   1   4      -1.70588713         5224.856    -0.359
   6   3p3/2  3/2  -2   3      -1.65666018         2974.546     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.366
                                      (S)             2.383
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001052

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05367452     -2023732.347    -0.991
   7   1s1/2  1/2  -1   2    -392.05364993      2023732.550     0.991
                                                      0.203    -0.000

   7   2s1/2 -1/2  -1   7     -43.01097134      -180153.085    -0.998
   7   2s1/2  1/2  -1   3     -43.00964765       180160.264     0.998
                                                      7.179    -0.000

   7   2p3/2 -3/2  -2   9     -35.61474788       -30275.054    -0.998
   7   2p3/2 -1/2  -2   3     -35.61439800       -10108.977    -0.331
   7   2p1/2 -1/2   1   5     -36.13433644       -52996.228     0.330
   7   2p3/2  1/2  -2   3     -35.61404858        10074.897     0.334
   7   2p1/2  1/2   1   3     -36.13467876        53029.077    -0.334
   7   2p3/2  3/2  -2   3     -35.61369962        30276.268     0.998
                                                     -0.016    -0.000

   7   3s1/2 -1/2  -1  10      -3.95514920       -25415.262    -1.000
   7   3s1/2  1/2  -1   3      -3.95171199        25413.105     1.000
                                                     -2.157     0.000

   7   3p3/2 -3/2  -2  14      -2.03627966        -3605.837    -1.000
   7   3p3/2 -1/2  -2   4      -2.03511404        -1261.844    -0.283
   7   3p1/2 -1/2   1   5      -2.09563211        -6272.714     0.283
   7   3p3/2  1/2  -2   4      -2.03399178         1150.731     0.381
   7   3p1/2  1/2   1   4      -2.09675750         6384.310    -0.380
   7   3p3/2  3/2  -2   3      -2.03290839         3605.342     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.198
                                      (S)             5.225
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000908

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21646383     -2312160.849    -0.990
   8   1s1/2  1/2  -1   2    -430.21648965      2312159.241     0.990
                                                     -1.608     0.000

   8   2s1/2 -1/2  -1   7     -48.05748531      -209134.546    -0.998
   8   2s1/2  1/2  -1   3     -48.06742271       209079.049     0.998
                                                    -55.497     0.000

   8   2p3/2 -3/2  -2   9     -40.11307333       -35190.745    -0.998
   8   2p3/2 -1/2  -2   4     -40.11564489       -11610.168    -0.343
   8   2p1/2 -1/2   1   5     -40.75183304       -61996.039     0.342
   8   2p3/2  1/2  -2   3     -40.11823692        11851.561     0.322
   8   2p1/2  1/2   1   3     -40.74929864        61764.160    -0.321
   8   2p3/2  3/2  -2   3     -40.12084990        35181.373     0.998
                                                      0.142     0.000

   8   3s1/2 -1/2  -1  11      -4.49004256       -29939.370    -1.000
   8   3s1/2  1/2  -1   3      -4.51332903        29963.764     1.000
                                                     24.394    -0.000

   8   3p3/2 -3/2  -2  13      -2.38272001        -4284.865    -1.000
   8   3p3/2 -1/2  -2   4      -2.38892749        -1209.040    -0.555
   8   3p1/2 -1/2   1   5      -2.47593025        -7790.659     0.554
   8   3p3/2  1/2  -2   4      -2.39618864         1941.730     0.040
   8   3p1/2  1/2   1   4      -2.46863403         7052.460    -0.040
   8   3p3/2  3/2  -2   3      -2.40534096         4290.376     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -32.568
                                      (S)           -32.711
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002098


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324721901
                  INT       -0.0324721901     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004136869
                  INT       -0.0004136869     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000060612
                  INT        0.0000060612     RAT   1.0000000000
 IT   2  charge   DNS       -0.0243426826
                  INT       -0.0243426826     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006357603
                  INT       -0.0006357603     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002031267
                  INT       -0.0002031267     RAT   1.0000000000
 IT   3  charge   DNS        0.0008018464
                  INT        0.0008018464     RAT   1.0000000000
 IT   3  spin     DNS       -0.0029631850
                  INT       -0.0029631850     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000316243
                  INT       -0.0000316243     RAT   1.0000000000
 IT   4  charge   DNS        0.0148862704
                  INT        0.0148862704     RAT   1.0000000000
 IT   4  spin     DNS       -0.0026933353
                  INT       -0.0026933353     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000891611
                  INT        0.0000891611     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329567294
                  INT       -0.0329567294     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003141724
                  INT       -0.0003141724     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000110242
                  INT       -0.0000110242     RAT   1.0000000000
 IT   6  charge   DNS       -0.0500331752
                  INT       -0.0500331752     RAT   1.0000000000
 IT   6  spin     DNS       -0.0018991955
                  INT       -0.0018991955     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000492059
                  INT       -0.0000492059     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435848291
                  INT       -0.0435848291     RAT   1.0000000000
 IT   7  spin     DNS       -0.0032242910
                  INT       -0.0032242910     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000199293
                  INT       -0.0000199293     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275190702
                  INT       -0.0275190702     RAT   1.0000000000
 IT   8  spin     DNS        0.0040035048
                  INT        0.0040035048     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004314489
                  INT       -0.0004314489     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0004822407
 <SCF>:     TOTDOSEF    30.3497761251  TOTDOSEFX   30.3497761251

 <CHRDNS>:  TOTNOS       9.0004822407  DQ           0.0004822407
 <CHRDNS>:  TOTDOS      30.3497761251  TOTDOSX     30.3497761251


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00048224 els.
 E_F CORRECTION     -0.00001589
 NEW FERMI ENERGY    0.69920851


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   1.0519    0.0015  -0.0010  -0.00000  0.00000    -2.74 s      0.13
  p    1.5643   1.5346   -0.0141  -0.0045   0.00090  0.00000     0.02 ns     0.00
  d    1.4803   0.3218    0.0110   0.0007  -0.00312 -0.00005    -0.01 cor    0.13
  f    0.3702   0.0596   -0.0008   0.0004  -0.00076  0.00001   -0.01
 sum   3.5436   2.9680   -0.0024  -0.0045  -0.00297 -0.00004    -2.73 v+c   -2.59
 E_band         1.28628061 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1662   0.5635   -0.0006  -0.0012   0.00000  0.00000    -6.12 s      1.62
  p    2.6651   0.6616   -0.1055  -0.0012   0.00098 -0.00005    -0.05 ns    -0.01
  d   17.2995   2.6046   -0.5273  -0.0178   0.03291 -0.00071    -0.09 cor    1.60
  f    0.3792   0.0666   -0.0009   0.0003  -0.00063  0.00001   -0.00
 sum  20.5100   3.8963   -0.6343  -0.0199   0.03326 -0.00075    -6.27 v+c   -4.67
 E_band         2.21861084 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1612   0.6064   -0.0002  -0.0016   0.00000  0.00000    -7.97 s      4.39
  p    2.4796   0.7276   -0.0903  -0.0023   0.00114 -0.00004    -0.02 ns    -0.02
  d   17.8038   3.5922   -0.2937  -0.0485   0.03287  0.00028     0.24 cor    4.37
  f    0.3657   0.0633   -0.0009   0.0003  -0.00064  0.00001   -0.00
 sum  20.8103   4.9895   -0.3851  -0.0521   0.03337  0.00026    -7.75 v+c   -3.38
 E_band         2.86822147 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6398   -0.0006   0.0007   0.00000 -0.00000     5.80 s    -18.55
  p    2.4131   0.7691   -0.0922   0.0011   0.00131 -0.00006    -0.08 ns     0.08
  d   16.3600   4.5992   -0.8083   0.1149   0.07730 -0.00122    -0.93 cor  -18.47
  f    0.3526   0.0605   -0.0003   0.0004  -0.00060  0.00002   -0.00
 sum  19.2864   6.0686   -0.9014   0.1172   0.07801 -0.00127     4.79 v+c  -13.68
 E_band         3.50178080 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2398   1.0404    0.0056  -0.0009  -0.00000  0.00000    -2.37 s      0.11
  p    1.4947   1.5393   -0.0097  -0.0038   0.00038  0.00001     0.02 ns     0.00
  d    1.9192   0.3695   -0.0447   0.0004  -0.00341 -0.00010    -0.01 cor    0.11
  f    0.3396   0.0626   -0.0090   0.0002  -0.00084 -0.00000   -0.00
 sum   3.9933   3.0118   -0.0579  -0.0042  -0.00388 -0.00010    -2.36 v+c   -2.25
 E_band         1.26489155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2174   0.5520    0.0018  -0.0011  -0.00000  0.00000    -5.19 s      2.38
  p    2.0742   0.7244   -0.0637  -0.0017   0.00055 -0.00001     0.00 ns    -0.02
  d   11.9562   2.5908   -0.1265  -0.0217   0.00693 -0.00024     0.01 cor    2.37
  f    0.3705   0.0687   -0.0096   0.0001  -0.00089 -0.00000   -0.00
 sum  14.6184   3.9359   -0.1979  -0.0243   0.00660 -0.00025    -5.18 v+c   -2.81
 E_band         2.16207653 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2197   0.5927    0.0022  -0.0014  -0.00000  0.00000    -7.02 s      5.22
  p    1.9774   0.7828   -0.0550  -0.0025   0.00053 -0.00000     0.02 ns    -0.03
  d   16.8171   3.5855    0.0007  -0.0515   0.00201  0.00035     0.27 cor    5.20
  f    0.3557   0.0656   -0.0093   0.0001  -0.00086 -0.00000   -0.00
 sum  19.3699   5.0266   -0.0614  -0.0553   0.00167  0.00034    -6.73 v+c   -1.53
 E_band         2.80465318 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2255   0.6215    0.0020   0.0024  -0.00000 -0.00000    14.91 s    -32.71
  p    1.9627   0.8148   -0.0604   0.0033   0.00067 -0.00005    -0.09 ns     0.14
  d   21.2856   4.6075    0.4359   0.2866   0.11543 -0.00429    -2.85 cor  -32.57
  f    0.3416   0.0627   -0.0084   0.0003  -0.00082 -0.00000   -0.00
 sum  23.8154   6.1066    0.3691   0.2926   0.11529 -0.00434    11.96 v+c  -20.60
 E_band         3.45427144 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.3498   9.0000             0.0583           -0.00139
 E_band         4.88361823 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.967988193486292     
 <SCF>:   QEL    21.896293309934141     
 <SCF>:   QEL    22.989477388531963     
 <SCF>:   QEL    24.068573906956047     
 <SCF>:   QEL    13.011795160249497     
 <SCF>:   QEL    21.935878235805969     
 <SCF>:   QEL    23.026597526484274     
 <SCF>:   QEL    24.106602751981384     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96799  -0.03201   0.00000    1  -0.00715   0.00501
       2   721  22  21.89629  -0.10371  -0.00000    1  -0.00715   0.00501
       3   721  23  22.98948  -0.01052  -0.00000    1  -0.00715   0.00501
       4   721  24  24.06857   0.06857  -0.00000    1  -0.00715   0.00501
       5   721  13  13.01180   0.01180   0.00000    2   0.00715  -0.00501
       6   721  22  21.93588  -0.06412   0.00000    2   0.00715  -0.00501
       7   721  23  23.02660   0.02660  -0.00000    2   0.00715  -0.00501
       8   721  24  24.10660   0.10660   0.00000    2   0.00715  -0.00501

     total energy       -3090.30203977

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750854
 *******************************************************************************

     rms-error for type  1:  V =  1.1524D-03     B =  6.1742D-04
     rms-error for type  2:  V =  4.3773D-03     B =  5.1462D-04
     rms-error for type  3:  V =  2.9145D-03     B =  6.9051D-04
     rms-error for type  4:  V =  5.4228D-03     B =  1.0614D-02
     rms-error for type  5:  V =  2.1079D-03     B =  6.3035D-04
     rms-error for type  6:  V =  8.9143D-04     B =  6.4242D-04
     rms-error for type  7:  V =  9.7695D-04     B =  4.2719D-04
     rms-error for type  8:  V =  1.2013D-03     B =  6.4093D-03
     iter.  24     average:  V =  5.4228D-03     B =  1.0614D-02

     execution time for last iteration        13.688 sec


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


 *******************************************************************************
  24 ERR 0.542E-02 0.106E-01 EF  0.69921 -0.00002 D  30.350 M   0.0583  -0.0014
     ETOT      -3090.30203977    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.639

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.388057     2     2    core     -
          Al     1  13   2  s  1/2      -6.751757     2     4    core     -
          Al     1  13   2  p  1/2      -3.994832
          Al     1  13   2  p  3/2      -3.962508     6    10    core     -

          Ti     2  22   1  s  1/2    -355.621725     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133049     2     4    core     -
          Ti     2  22   2  p  1/2     -31.688816
          Ti     2  22   2  p  3/2     -31.265821     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370641     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686708
          Ti     2  22   3  p  3/2      -1.638605     6    18    core     -

          V      3  23   1  s  1/2    -392.030042     2     2    core     -
          V      3  23   2  s  1/2     -42.986256     2     4    core     -
          V      3  23   2  p  1/2     -36.110506
          V      3  23   2  p  3/2     -35.590222     6    10    core     -
          V      3  23   3  s  1/2      -3.933675     2    12    core     -
          V      3  23   3  p  1/2      -2.077494
          V      3  23   3  p  3/2      -2.016064     6    18    core     -

          Cr     4  24   1  s  1/2    -430.201599     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048517     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736528
          Cr     4  24   2  p  3/2     -40.102952     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489510     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459223
          Cr     4  24   3  p  3/2      -2.382521     6    18    core     -

          Al     5  13   1  s  1/2    -109.410552     2     2    core     -
          Al     5  13   2  s  1/2      -6.768299     2     4    core     -
          Al     5  13   2  p  1/2      -4.011576
          Al     5  13   2  p  3/2      -3.979223     6    10    core     -

          Ti     6  22   1  s  1/2    -355.646393     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159620     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715179
          Ti     6  22   2  p  3/2     -31.292194     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391085     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705568
          Ti     6  22   3  p  3/2      -1.657306     6    18    core     -

          V      7  23   1  s  1/2    -392.053483     2     2    core     -
          V      7  23   2  s  1/2     -43.010115     2     4    core     -
          V      7  23   2  p  1/2     -36.134310
          V      7  23   2  p  3/2     -35.614026     6    10    core     -
          V      7  23   3  s  1/2      -3.953372     2    12    core     -
          V      7  23   3  p  1/2      -2.096103
          V      7  23   3  p  3/2      -2.034545     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216545     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062351     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750460
          Cr     8  24   2  p  3/2     -40.116875     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501679     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470807
          Cr     8  24   3  p  3/2      -2.394029     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38809244      -345271.158    -0.997
   1   1s1/2  1/2  -1   2    -109.38802241       345271.288     0.997
                                                      0.130    -0.000

   1   2s1/2 -1/2  -1  12      -6.75179873       -23337.676    -1.000
   1   2s1/2  1/2  -1   3      -6.75171443        23337.673     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96255973        -3543.992    -1.000
   1   2p3/2 -1/2  -2   4      -3.96252538        -1184.491    -0.330
   1   2p1/2 -1/2   1   5      -3.99481471        -6002.242     0.330
   1   2p3/2  1/2  -2   3      -3.96249111         1178.204     0.336
   1   2p1/2  1/2   1   3      -3.99484897         6008.515    -0.336
   1   2p3/2  3/2  -2   3      -3.96245691         3544.007     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.128
                                      (S)             0.127
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62173279     -1761354.477    -0.992
   2   1s1/2  1/2  -1   2    -355.62171630      1761354.494     0.992
                                                      0.016    -0.000

   2   2s1/2 -1/2  -1   8     -38.13322329      -154127.642    -0.999
   2   2s1/2  1/2  -1   3     -38.13287467       154129.465     0.999
                                                      1.823    -0.000

   2   2p3/2 -3/2  -2  10     -31.26596080       -25845.990    -0.998
   2   2p3/2 -1/2  -2   3     -31.26586738        -8620.166    -0.332
   2   2p1/2 -1/2   1   5     -31.68876977       -45062.914     0.331
   2   2p3/2  1/2  -2   3     -31.26577400         8610.606     0.333
   2   2p1/2  1/2   1   3     -31.68886143        45072.161    -0.333
   2   2p3/2  3/2  -2   3     -31.26568066        25846.300     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37115159       -21222.935    -1.000
   2   3s1/2  1/2  -1   3      -3.37012963        21222.746     1.000
                                                     -0.190     0.000

   2   3p3/2 -3/2  -2  14      -1.63911247        -2966.766    -1.000
   2   3p3/2 -1/2  -2   4      -1.63876905        -1007.045    -0.314
   2   3p1/2 -1/2   1   5      -1.68654334        -5169.609     0.314
   2   3p3/2  1/2  -2   3      -1.63843050          971.863     0.352
   2   3p1/2  1/2   1   3      -1.68688223         5204.827    -0.352
   2   3p3/2  3/2  -2   3      -1.63809663         2966.720     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.636
                                      (S)             1.649
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000869

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03005471     -2023732.038    -0.991
   3   1s1/2  1/2  -1   2    -392.03002878      2023732.206     0.991
                                                      0.168    -0.000

   3   2s1/2 -1/2  -1   7     -42.98682114      -180153.088    -0.998
   3   2s1/2  1/2  -1   3     -42.98569181       180159.189     0.998
                                                      6.101    -0.000

   3   2p3/2 -3/2  -2   9     -35.59066940       -30275.181    -0.998
   3   2p3/2 -1/2  -2   3     -35.59037049       -10106.496    -0.331
   3   2p1/2 -1/2   1   5     -36.11036013       -52998.707     0.330
   3   2p3/2  1/2  -2   3     -35.59007191        10077.375     0.334
   3   2p1/2  1/2   1   3     -36.11065268        53026.783    -0.333
   3   2p3/2  3/2  -2   3     -35.58977367        30276.213     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.93514665       -25388.981    -1.000
   3   3s1/2  1/2  -1   3      -3.93220344        25387.211     1.000
                                                     -1.770     0.000

   3   3p3/2 -3/2  -2  14      -2.01750870        -3599.477    -1.000
   3   3p3/2 -1/2  -2   4      -2.01651477        -1250.639    -0.290
   3   3p1/2 -1/2   1   5      -2.07704223        -6271.115     0.290
   3   3p3/2  1/2  -2   4      -2.01555254         1155.398     0.374
   3   3p1/2  1/2   1   4      -2.07800704         6366.747    -0.374
   3   3p3/2  3/2  -2   3      -2.01461914         3599.073     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.475
                                      (S)             4.499
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000939

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20160457     -2312157.791    -0.990
   4   1s1/2  1/2  -1   2    -430.20159275      2312156.999     0.990
                                                     -0.792     0.000

   4   2s1/2 -1/2  -1   7     -48.04590528      -209120.037    -0.998
   4   2s1/2  1/2  -1   3     -48.05112964       209090.629     0.998
                                                    -29.408     0.000

   4   2p3/2 -3/2  -2   9     -40.10091293       -35188.188    -0.998
   4   2p3/2 -1/2  -2   4     -40.10226667       -11665.877    -0.338
   4   2p1/2 -1/2   1   5     -40.73719838       -61941.830     0.337
   4   2p3/2  1/2  -2   3     -40.10362607        11792.459     0.327
   4   2p1/2  1/2   1   3     -40.73586953        61820.287    -0.326
   4   2p3/2  3/2  -2   3     -40.10499119        35183.224     0.998
                                                      0.075     0.000

   4   3s1/2 -1/2  -1  11      -4.48340119       -29931.456    -1.000
   4   3s1/2  1/2  -1   3      -4.49561831        29944.918     1.000
                                                     13.461    -0.000

   4   3p3/2 -3/2  -2  13      -2.37659857        -4282.571    -1.000
   4   3p3/2 -1/2  -2   4      -2.38016069        -1281.608    -0.460
   4   3p1/2 -1/2   1   5      -2.46159389        -7709.710     0.459
   4   3p3/2  1/2  -2   4      -2.38406765         1657.514     0.186
   4   3p1/2  1/2   1   4      -2.45766755         7330.759    -0.186
   4   3p3/2  3/2  -2   3      -2.38844423         4285.616     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.663
                                      (S)           -16.739
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001305

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41058366      -345274.678    -0.997
   5   1s1/2  1/2  -1   2    -109.41052092       345274.783     0.997
                                                      0.105    -0.000

   5   2s1/2 -1/2  -1  12      -6.76833680       -23350.169    -1.000
   5   2s1/2  1/2  -1   3      -6.76826123        23350.172     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97926914        -3546.982    -1.000
   5   2p3/2 -1/2  -2   4      -3.97923847        -1185.148    -0.331
   5   2p1/2 -1/2   1   5      -4.01156077        -6007.595     0.330
   5   2p3/2  1/2  -2   3      -3.97920787         1179.534     0.336
   5   2p1/2  1/2   1   3      -4.01159136         6013.195    -0.335
   5   2p3/2  3/2  -2   3      -3.97917732         3546.996     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    -355.64640045     -1761352.938    -0.992
   6   1s1/2  1/2  -1   2    -355.64638495      1761352.992     0.992
                                                      0.053    -0.000

   6   2s1/2 -1/2  -1   8     -38.15985915      -154126.463    -0.999
   6   2s1/2  1/2  -1   3     -38.15938060       154129.004     0.999
                                                      2.541    -0.000

   6   2p3/2 -3/2  -2  10     -31.29238567       -25845.448    -0.998
   6   2p3/2 -1/2  -2   3     -31.29225786        -8621.768    -0.332
   6   2p1/2 -1/2   1   5     -31.71511660       -45060.350     0.331
   6   2p3/2  1/2  -2   3     -31.29213012         8608.692     0.334
   6   2p1/2  1/2   1   3     -31.71524194        45072.991    -0.333
   6   2p3/2  3/2  -2   3     -31.29200246        25845.880     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39179047       -21256.565    -1.000
   6   3s1/2  1/2  -1   3      -3.39038043        21256.309     1.000
                                                     -0.257     0.000

   6   3p3/2 -3/2  -2  14      -1.65800717        -2974.520    -1.000
   6   3p3/2 -1/2  -2   4      -1.65753081        -1016.777    -0.307
   6   3p1/2 -1/2   1   5      -1.70534311        -5175.655     0.307
   6   3p3/2  1/2  -2   4      -1.65706377          968.262     0.359
   6   3p1/2  1/2   1   4      -1.70581062         5224.222    -0.359
   6   3p3/2  3/2  -2   3      -1.65660552         2974.456     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.321
                                      (S)             2.338
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001037

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05349440     -2023732.484    -0.991
   7   1s1/2  1/2  -1   2    -392.05347123      2023732.687     0.991
                                                      0.203    -0.000

   7   2s1/2 -1/2  -1   7     -43.01077689      -180153.039    -0.998
   7   2s1/2  1/2  -1   3     -43.00945216       180160.234     0.998
                                                      7.195    -0.000

   7   2p3/2 -3/2  -2   9     -35.61455078       -30275.046    -0.998
   7   2p3/2 -1/2  -2   3     -35.61420078       -10108.981    -0.331
   7   2p1/2 -1/2   1   5     -36.13413901       -52996.213     0.330
   7   2p3/2  1/2  -2   3     -35.61385124        10074.890     0.334
   7   2p1/2  1/2   1   3     -36.13448143        53029.071    -0.334
   7   2p3/2  3/2  -2   3     -35.61350216        30276.263     0.998
                                                     -0.016    -0.000

   7   3s1/2 -1/2  -1  10      -3.95509214       -25414.802    -1.000
   7   3s1/2  1/2  -1   3      -3.95165208        25412.628     1.000
                                                     -2.174     0.000

   7   3p3/2 -3/2  -2  14      -2.03623206        -3605.748    -1.000
   7   3p3/2 -1/2  -2   4      -2.03506561        -1261.859    -0.283
   7   3p1/2 -1/2   1   5      -2.09558143        -6272.509     0.283
   7   3p3/2  1/2  -2   4      -2.03394258         1150.669     0.381
   7   3p1/2  1/2   1   4      -2.09670761         6384.186    -0.380
   7   3p3/2  3/2  -2   3      -2.03285846         3605.250     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.197
                                      (S)             5.224
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000909

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21653231     -2312161.125    -0.990
   8   1s1/2  1/2  -1   2    -430.21655703      2312159.568     0.990
                                                     -1.556     0.000

   8   2s1/2 -1/2  -1   7     -48.05753127      -209133.981    -0.998
   8   2s1/2  1/2  -1   3     -48.06717050       209080.140     0.998
                                                    -53.841     0.000

   8   2p3/2 -3/2  -2   9     -40.11310388       -35190.671    -0.998
   8   2p3/2 -1/2  -2   4     -40.11559879       -11613.687    -0.343
   8   2p1/2 -1/2   1   5     -40.75170886       -61992.801     0.342
   8   2p3/2  1/2  -2   3     -40.11811295        11847.827     0.322
   8   2p1/2  1/2   1   3     -40.74925060        61767.891    -0.321
   8   2p3/2  3/2  -2   3     -40.12064683        35181.580     0.998
                                                      0.138     0.000

   8   3s1/2 -1/2  -1  11      -4.49038837       -29939.243    -1.000
   8   3s1/2  1/2  -1   3      -4.51296996        29962.973     1.000
                                                     23.730    -0.000

   8   3p3/2 -3/2  -2  13      -2.38306239        -4284.862    -1.000
   8   3p3/2 -1/2  -2   4      -2.38911609        -1212.315    -0.549
   8   3p1/2 -1/2   1   5      -2.47573753        -7787.145     0.549
   8   3p3/2  1/2  -2   4      -2.39617218         1921.696     0.050
   8   3p1/2  1/2   1   4      -2.46864732         7072.404    -0.050
   8   3p3/2  3/2  -2   3      -2.40499635         4290.223     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -31.529
                                      (S)           -31.667
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002035


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324645753
                  INT       -0.0324645753     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003885518
                  INT       -0.0003885518     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000057052
                  INT        0.0000057052     RAT   1.0000000000
 IT   2  charge   DNS       -0.0243657106
                  INT       -0.0243657106     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006659334
                  INT       -0.0006659334     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001913218
                  INT       -0.0001913218     RAT   1.0000000000
 IT   3  charge   DNS        0.0008128993
                  INT        0.0008128993     RAT   1.0000000000
 IT   3  spin     DNS       -0.0029543142
                  INT       -0.0029543142     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000244252
                  INT       -0.0000244252     RAT   1.0000000000
 IT   4  charge   DNS        0.0149602470
                  INT        0.0149602470     RAT   1.0000000000
 IT   4  spin     DNS       -0.0026727626
                  INT       -0.0026727626     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000831177
                  INT        0.0000831177     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329513176
                  INT       -0.0329513176     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003011204
                  INT       -0.0003011204     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000103692
                  INT       -0.0000103692     RAT   1.0000000000
 IT   6  charge   DNS       -0.0500118397
                  INT       -0.0500118397     RAT   1.0000000000
 IT   6  spin     DNS       -0.0018053801
                  INT       -0.0018053801     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000445869
                  INT       -0.0000445869     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435605165
                  INT       -0.0435605165     RAT   1.0000000000
 IT   7  spin     DNS       -0.0030255282
                  INT       -0.0030255282     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000181537
                  INT       -0.0000181537     RAT   1.0000000000
 IT   8  charge   DNS       -0.0274907499
                  INT       -0.0274907499     RAT   1.0000000000
 IT   8  spin     DNS        0.0040799154
                  INT        0.0040799154     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004196295
                  INT       -0.0004196295     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9995522206
 <SCF>:     TOTDOSEF    30.3507403624  TOTDOSEFX   30.3507403624

 <CHRDNS>:  TOTNOS       8.9995522206  DQ          -0.0004477794
 <CHRDNS>:  TOTDOS      30.3507403624  TOTDOSX     30.3507403624


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00044778 els.
 E_F CORRECTION      0.00001475
 NEW FERMI ENERGY    0.69922326


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1287   1.0520    0.0015  -0.0010  -0.00000  0.00000    -2.57 s      0.13
  p    1.5648   1.5346   -0.0114  -0.0042   0.00087  0.00000     0.02 ns     0.00
  d    1.4800   0.3219    0.0116   0.0007  -0.00298 -0.00005    -0.01 cor    0.13
  f    0.3702   0.0596   -0.0004   0.0004  -0.00073  0.00001   -0.01
 sum   3.5437   2.9681    0.0013  -0.0042  -0.00284 -0.00004    -2.57 v+c   -2.44
 E_band         1.28636114 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1663   0.5636   -0.0004  -0.0012   0.00000  0.00000    -5.85 s      1.65
  p    2.6667   0.6617   -0.0975  -0.0013   0.00093 -0.00005    -0.05 ns    -0.01
  d   17.3067   2.6045   -0.5171  -0.0176   0.03227 -0.00066    -0.09 cor    1.64
  f    0.3792   0.0666   -0.0005   0.0003  -0.00061  0.00001   -0.00
 sum  20.5188   3.8963   -0.6156  -0.0198   0.03260 -0.00070    -5.99 v+c   -4.35
 E_band         2.21865945 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1612   0.6065   -0.0000  -0.0015   0.00000  0.00000    -7.74 s      4.50
  p    2.4809   0.7277   -0.0829  -0.0023   0.00108 -0.00004    -0.02 ns    -0.02
  d   17.8132   3.5921   -0.2764  -0.0486   0.03073  0.00032     0.25 cor    4.47
  f    0.3657   0.0633   -0.0005   0.0003  -0.00062  0.00001   -0.00
 sum  20.8210   4.9896   -0.3599  -0.0522   0.03119  0.00030    -7.50 v+c   -3.03
 E_band         2.86830727 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6398   -0.0004   0.0006   0.00000 -0.00000     5.00 s    -16.74
  p    2.4145   0.7691   -0.0844   0.0008   0.00124 -0.00006    -0.08 ns     0.08
  d   16.3603   4.5992   -0.7326   0.1024   0.07104 -0.00109    -0.83 cor  -16.66
  f    0.3526   0.0605    0.0000   0.0004  -0.00058  0.00001   -0.00
 sum  19.2881   6.0686   -0.8174   0.1043   0.07170 -0.00114     4.10 v+c  -12.57
 E_band         3.50196112 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2397   1.0404    0.0055  -0.0008  -0.00000  0.00000    -2.10 s      0.11
  p    1.4952   1.5392   -0.0074  -0.0036   0.00034  0.00001     0.02 ns     0.00
  d    1.9198   0.3695   -0.0419   0.0003  -0.00310 -0.00010    -0.00 cor    0.11
  f    0.3396   0.0626   -0.0084   0.0001  -0.00078 -0.00000   -0.00
 sum   3.9943   3.0118   -0.0521  -0.0040  -0.00354 -0.00009    -2.09 v+c   -1.98
 E_band         1.26493552 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2174   0.5520    0.0020  -0.0010  -0.00000  0.00000    -4.89 s      2.34
  p    2.0752   0.7244   -0.0576  -0.0017   0.00050 -0.00001     0.00 ns    -0.02
  d   11.9548   2.5906   -0.1034  -0.0207   0.00604 -0.00021     0.01 cor    2.32
  f    0.3706   0.0687   -0.0088   0.0001  -0.00082 -0.00000   -0.00
 sum  14.6180   3.9357   -0.1678  -0.0233   0.00571 -0.00022    -4.88 v+c   -2.56
 E_band         2.16202486 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2197   0.5927    0.0024  -0.0014  -0.00000  0.00000    -6.72 s      5.22
  p    1.9783   0.7829   -0.0494  -0.0025   0.00047 -0.00000     0.02 ns    -0.03
  d   16.8139   3.5853    0.0200  -0.0499   0.00110  0.00037     0.27 cor    5.20
  f    0.3558   0.0657   -0.0087   0.0001  -0.00080 -0.00000   -0.00
 sum  19.3677   5.0265   -0.0356  -0.0536   0.00078  0.00036    -6.43 v+c   -1.24
 E_band         2.80464879 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2255   0.6215    0.0022   0.0024  -0.00000 -0.00000    14.60 s    -31.67
  p    1.9636   0.8148   -0.0547   0.0031   0.00061 -0.00004    -0.09 ns     0.14
  d   21.2762   4.6075    0.4328   0.2794   0.11207 -0.00416    -2.77 cor  -31.53
  f    0.3417   0.0627   -0.0077   0.0002  -0.00076 -0.00000   -0.00
 sum  23.8070   6.1066    0.3726   0.2851   0.11193 -0.00420    11.74 v+c  -19.79
 E_band         3.45445204 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.3507   9.0000             0.0541           -0.00129
 E_band         4.88374654 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968116213424556     
 <SCF>:   QEL    21.896330364793851     
 <SCF>:   QEL    22.989574453282927     
 <SCF>:   QEL    24.068558689306791     
 <SCF>:   QEL    13.011756290142259     
 <SCF>:   QEL    21.935723130222335     
 <SCF>:   QEL    23.026532367526983     
 <SCF>:   QEL    24.106646792681662     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96812  -0.03188   0.00000    1  -0.00707   0.00495
       2   721  22  21.89633  -0.10367   0.00000    1  -0.00707   0.00495
       3   721  23  22.98957  -0.01043  -0.00000    1  -0.00707   0.00495
       4   721  24  24.06856   0.06856   0.00000    1  -0.00707   0.00495
       5   721  13  13.01176   0.01176  -0.00000    2   0.00707  -0.00495
       6   721  22  21.93572  -0.06428  -0.00000    2   0.00707  -0.00495
       7   721  23  23.02653   0.02653   0.00000    2   0.00707  -0.00495
       8   721  24  24.10665   0.10665  -0.00000    2   0.00707  -0.00495

     total energy       -3090.30204944

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750865
 *******************************************************************************

     rms-error for type  1:  V =  4.8946D-04     B =  6.4835D-04
     rms-error for type  2:  V =  3.7584D-03     B =  3.5247D-04
     rms-error for type  3:  V =  1.6592D-03     B =  4.5197D-04
     rms-error for type  4:  V =  4.1238D-03     B =  9.6183D-03
     rms-error for type  5:  V =  1.0984D-03     B =  6.0592D-04
     rms-error for type  6:  V =  1.0282D-03     B =  7.6801D-04
     rms-error for type  7:  V =  4.8177D-04     B =  7.0271D-04
     rms-error for type  8:  V =  1.8672D-03     B =  5.7631D-03
     iter.  25     average:  V =  4.1238D-03     B =  9.6183D-03

     execution time for last iteration        13.677 sec


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


 *******************************************************************************
  25 ERR 0.412E-02 0.962E-02 EF  0.69922  0.00001 D  30.351 M   0.0541  -0.0013
     ETOT      -3090.30204944    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388152     2     2    core     -
          Al     1  13   2  s  1/2      -6.752012     2     4    core     -
          Al     1  13   2  p  1/2      -3.995052
          Al     1  13   2  p  3/2      -3.962729     6    10    core     -

          Ti     2  22   1  s  1/2    -355.621492     2     2    core     -
          Ti     2  22   2  s  1/2     -38.132588     2     4    core     -
          Ti     2  22   2  p  1/2     -31.688373
          Ti     2  22   2  p  3/2     -31.265376     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370465     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686565
          Ti     2  22   3  p  3/2      -1.638466     6    18    core     -

          V      3  23   1  s  1/2    -392.030446     2     2    core     -
          V      3  23   2  s  1/2     -42.986198     2     4    core     -
          V      3  23   2  p  1/2     -36.110497
          V      3  23   2  p  3/2     -35.590209     6    10    core     -
          V      3  23   3  s  1/2      -3.933582     2    12    core     -
          V      3  23   3  p  1/2      -2.077419
          V      3  23   3  p  3/2      -2.015991     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203415     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049200     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737354
          Cr     4  24   2  p  3/2     -40.103767     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489553     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459262
          Cr     4  24   3  p  3/2      -2.382558     6    18    core     -

          Al     5  13   1  s  1/2    -109.410807     2     2    core     -
          Al     5  13   2  s  1/2      -6.768671     2     4    core     -
          Al     5  13   2  p  1/2      -4.011914
          Al     5  13   2  p  3/2      -3.979562     6    10    core     -

          Ti     6  22   1  s  1/2    -355.646231     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159281     2     4    core     -
          Ti     6  22   2  p  1/2     -31.714853
          Ti     6  22   2  p  3/2     -31.291867     6    10    core     -
          Ti     6  22   3  s  1/2      -3.390969     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705472
          Ti     6  22   3  p  3/2      -1.657213     6    18    core     -

          V      7  23   1  s  1/2    -392.053778     2     2    core     -
          V      7  23   2  s  1/2     -43.010062     2     4    core     -
          V      7  23   2  p  1/2     -36.134292
          V      7  23   2  p  3/2     -35.614006     6    10    core     -
          V      7  23   3  s  1/2      -3.953321     2    12    core     -
          V      7  23   3  p  1/2      -2.096064
          V      7  23   3  p  3/2      -2.034508     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218031     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062867     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751097
          Cr     8  24   2  p  3/2     -40.117502     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501752     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470878
          Cr     8  24   3  p  3/2      -2.394100     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38818112      -345271.441    -0.997
   1   1s1/2  1/2  -1   2    -109.38812202       345271.553     0.997
                                                      0.112    -0.000

   1   2s1/2 -1/2  -1  12      -6.75204770       -23337.430    -1.000
   1   2s1/2  1/2  -1   3      -6.75197666        23337.430     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96277276        -3543.942    -1.000
   1   2p3/2 -1/2  -2   4      -3.96274374        -1183.983    -0.331
   1   2p1/2 -1/2   1   5      -3.99503781        -6002.645     0.331
   1   2p3/2  1/2  -2   3      -3.96271478         1178.670     0.336
   1   2p1/2  1/2   1   3      -3.99506676         6007.946    -0.335
   1   2p3/2  3/2  -2   3      -3.96268586         3543.955     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    -355.62150008     -1761354.977    -0.992
   2   1s1/2  1/2  -1   2    -355.62148456      1761355.008     0.992
                                                      0.031    -0.000

   2   2s1/2 -1/2  -1   8     -38.13276782      -154127.823    -0.999
   2   2s1/2  1/2  -1   3     -38.13240853       154129.712     0.999
                                                      1.889    -0.000

   2   2p3/2 -3/2  -2  10     -31.26552078       -25846.047    -0.998
   2   2p3/2 -1/2  -2   3     -31.26542453        -8620.332    -0.332
   2   2p1/2 -1/2   1   5     -31.68832534       -45062.885     0.331
   2   2p3/2  1/2  -2   3     -31.26532831         8610.482     0.333
   2   2p1/2  1/2   1   3     -31.68841978        45072.410    -0.333
   2   2p3/2  3/2  -2   3     -31.26523214        25846.368     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37099392       -21221.731    -1.000
   2   3s1/2  1/2  -1   3      -3.36993670        21221.537     1.000
                                                     -0.194     0.000

   2   3p3/2 -3/2  -2  14      -1.63899160        -2966.518    -1.000
   2   3p3/2 -1/2  -2   4      -1.63863609        -1007.611    -0.314
   2   3p1/2 -1/2   1   5      -1.68639517        -5168.532     0.313
   2   3p3/2  1/2  -2   3      -1.63828580          971.208     0.352
   2   3p1/2  1/2   1   3      -1.68674582         5204.972    -0.352
   2   3p3/2  3/2  -2   3      -1.63794050         2966.471     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.713
                                      (S)             1.726
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000909

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03045778     -2023732.863    -0.991
   3   1s1/2  1/2  -1   2    -392.03043465      2023733.045     0.991
                                                      0.182    -0.000

   3   2s1/2 -1/2  -1   7     -42.98679689      -180153.707    -0.998
   3   2s1/2  1/2  -1   3     -42.98559909       180160.207     0.998
                                                      6.500    -0.000

   3   2p3/2 -3/2  -2   9     -35.59068348       -30275.337    -0.998
   3   2p3/2 -1/2  -2   3     -35.59036686       -10107.426    -0.331
   3   2p1/2 -1/2   1   5     -36.11034282       -52998.207     0.330
   3   2p3/2  1/2  -2   3     -35.59005061        10076.582     0.334
   3   2p1/2  1/2   1   3     -36.11065264        53027.938    -0.333
   3   2p3/2  3/2  -2   3     -35.58973475        30276.437     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93514297       -25388.370    -1.000
   3   3s1/2  1/2  -1   3      -3.93202049        25386.456     1.000
                                                     -1.914     0.000

   3   3p3/2 -3/2  -2  14      -2.01752291        -3599.354    -1.000
   3   3p3/2 -1/2  -2   4      -2.01646698        -1253.878    -0.288
   3   3p1/2 -1/2   1   5      -2.07694150        -6267.571     0.288
   3   3p3/2  1/2  -2   4      -2.01544679         1152.876     0.376
   3   3p1/2  1/2   1   4      -2.07796448         6368.999    -0.376
   3   3p3/2  3/2  -2   3      -2.01445892         3598.916     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.742
                                      (S)             4.768
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000989

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20342265     -2312159.307    -0.990
   4   1s1/2  1/2  -1   2    -430.20340669      2312158.763     0.990
                                                     -0.544     0.000

   4   2s1/2 -1/2  -1   7     -48.04734099      -209118.287    -0.998
   4   2s1/2  1/2  -1   3     -48.05105825       209097.293     0.998
                                                    -20.994     0.000

   4   2p3/2 -3/2  -2   9     -40.10231758       -35188.027    -0.998
   4   2p3/2 -1/2  -2   4     -40.10328091       -11684.072    -0.337
   4   2p1/2 -1/2   1   5     -40.73782921       -61925.499     0.336
   4   2p3/2  1/2  -2   3     -40.10424710        11774.037     0.329
   4   2p1/2  1/2   1   3     -40.73688484        61839.130    -0.328
   4   2p3/2  3/2  -2   3     -40.10521619        35184.484     0.998
                                                      0.054     0.000

   4   3s1/2 -1/2  -1  11      -4.48521899       -29933.638    -1.000
   4   3s1/2  1/2  -1   3      -4.49388692        29943.508     1.000
                                                      9.871    -0.000

   4   3p3/2 -3/2  -2  13      -2.37836132        -4283.074    -1.000
   4   3p3/2 -1/2  -2   4      -2.38096209        -1316.469    -0.425
   4   3p1/2 -1/2   1   5      -2.46086600        -7674.646     0.425
   4   3p3/2  1/2  -2   4      -2.38374532         1581.636     0.231
   4   3p1/2  1/2   1   4      -2.45806858         7407.243    -0.231
   4   3p3/2  3/2  -2   3      -2.38675571         4285.309     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                    -11.615
                                      (S)           -11.667
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000900

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41083227      -345274.990    -0.997
   5   1s1/2  1/2  -1   2    -109.41078261       345275.080     0.997
                                                      0.090    -0.000

   5   2s1/2 -1/2  -1  12      -6.76870078       -23350.004    -1.000
   5   2s1/2  1/2  -1   3      -6.76864024        23350.012     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97959853        -3546.952    -1.000
   5   2p3/2 -1/2  -2   4      -3.97957384        -1184.587    -0.331
   5   2p1/2 -1/2   1   5      -4.01190173        -6008.092     0.331
   5   2p3/2  1/2  -2   3      -3.97954919         1180.066     0.335
   5   2p1/2  1/2   1   3      -4.01192636         6012.600    -0.335
   5   2p3/2  3/2  -2   3      -3.97952458         3546.964     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.098
                                      (S)             0.098
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64623822     -1761353.390    -0.992
   6   1s1/2  1/2  -1   2    -355.64622474      1761353.447     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.15950069      -154126.733    -0.999
   6   2s1/2  1/2  -1   3     -38.15906144       154129.074     0.999
                                                      2.341    -0.000

   6   2p3/2 -3/2  -2  10     -31.29204237       -25845.512    -0.998
   6   2p3/2 -1/2  -2   3     -31.29192508        -8621.245    -0.332
   6   2p1/2 -1/2   1   5     -31.71479513       -45060.955     0.331
   6   2p3/2  1/2  -2   3     -31.29180784         8609.244     0.334
   6   2p1/2  1/2   1   3     -31.71491015        45072.554    -0.333
   6   2p3/2  3/2  -2   3     -31.29169068        25845.909     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39161865       -21255.667    -1.000
   6   3s1/2  1/2  -1   3      -3.39032034        21255.437     1.000
                                                     -0.230     0.000

   6   3p3/2 -3/2  -2  14      -1.65785899        -2974.344    -1.000
   6   3p3/2 -1/2  -2   4      -1.65742074        -1014.658    -0.309
   6   3p1/2 -1/2   1   5      -1.70526416        -5177.425     0.309
   6   3p3/2  1/2  -2   4      -1.65699037          969.958     0.357
   6   3p1/2  1/2   1   4      -1.70569493         5222.168    -0.357
   6   3p3/2  3/2  -2   3      -1.65656749         2974.289     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.152
                                      (S)             2.168
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000978

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05378774     -2023733.178    -0.991
   7   1s1/2  1/2  -1   2    -392.05376883      2023733.378     0.991
                                                      0.200    -0.000

   7   2s1/2 -1/2  -1   7     -43.01071467      -180153.680    -0.998
   7   2s1/2  1/2  -1   3     -43.00940861       180160.805     0.998
                                                      7.124    -0.000

   7   2p3/2 -3/2  -2   9     -35.61452262       -30275.192    -0.998
   7   2p3/2 -1/2  -2   3     -35.61417800       -10108.764    -0.331
   7   2p1/2 -1/2   1   5     -36.13412425       -52996.714     0.330
   7   2p3/2  1/2  -2   3     -35.61383381        10075.196     0.334
   7   2p1/2  1/2   1   3     -36.13446138        53029.061    -0.334
   7   2p3/2  3/2  -2   3     -35.61349008        30276.397     0.998
                                                     -0.016    -0.000

   7   3s1/2 -1/2  -1  10      -3.95501697       -25414.230    -1.000
   7   3s1/2  1/2  -1   3      -3.95162449        25412.044     1.000
                                                     -2.186     0.000

   7   3p3/2 -3/2  -2  14      -2.03617051        -3605.640    -1.000
   7   3p3/2 -1/2  -2   4      -2.03502120        -1260.907    -0.284
   7   3p1/2 -1/2   1   5      -2.09554873        -6273.233     0.284
   7   3p3/2  1/2  -2   4      -2.03391407         1151.298     0.380
   7   3p1/2  1/2   1   4      -2.09665901         6383.332    -0.380
   7   3p3/2  3/2  -2   3      -2.03284478         3605.140     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      5.112
                                      (S)             5.138
  *********************************************************


          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    -430.21801954     -2312162.500    -0.990
   8   1s1/2  1/2  -1   2    -430.21804255      2312161.087     0.990
                                                     -1.413     0.000

   8   2s1/2 -1/2  -1   7     -48.05847088      -209133.661    -0.998
   8   2s1/2  1/2  -1   3     -48.06726271       209084.541     0.998
                                                    -49.120     0.000

   8   2p3/2 -3/2  -2   9     -40.11406297       -35190.733    -0.998
   8   2p3/2 -1/2  -2   4     -40.11634002       -11623.793    -0.342
   8   2p1/2 -1/2   1   5     -40.75223421       -61984.059     0.341
   8   2p3/2  1/2  -2   3     -40.11863310        11837.339     0.323
   8   2p1/2  1/2   1   3     -40.74999212        61778.932    -0.322
   8   2p3/2  3/2  -2   3     -40.12094257        35182.439     0.998
                                                      0.125     0.000

   8   3s1/2 -1/2  -1  11      -4.49145939       -29940.254    -1.000
   8   3s1/2  1/2  -1   3      -4.51204439        29962.040     1.000
                                                     21.786    -0.000

   8   3p3/2 -3/2  -2  13      -2.38410555        -4285.115    -1.000
   8   3p3/2 -1/2  -2   4      -2.38971371        -1222.617    -0.533
   8   3p1/2 -1/2   1   5      -2.47528139        -7776.692     0.533
   8   3p3/2  1/2  -2   4      -2.39618233         1866.444     0.077
   8   3p1/2  1/2   1   4      -2.46878146         7127.942    -0.076
   8   3p3/2  3/2  -2   3      -2.40409538         4290.038     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -28.622
                                      (S)           -28.748
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001857


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324622304
                  INT       -0.0324622304     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003197184
                  INT       -0.0003197184     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000047343
                  INT        0.0000047343     RAT   1.0000000000
 IT   2  charge   DNS       -0.0243012627
                  INT       -0.0243012627     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007533676
                  INT       -0.0007533676     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001581210
                  INT       -0.0001581210     RAT   1.0000000000
 IT   3  charge   DNS        0.0008754201
                  INT        0.0008754201     RAT   1.0000000000
 IT   3  spin     DNS       -0.0029348433
                  INT       -0.0029348433     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000037501
                  INT       -0.0000037501     RAT   1.0000000000
 IT   4  charge   DNS        0.0150862835
                  INT        0.0150862835     RAT   1.0000000000
 IT   4  spin     DNS       -0.0026375181
                  INT       -0.0026375181     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000664193
                  INT        0.0000664193     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329445858
                  INT       -0.0329445858     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002661177
                  INT       -0.0002661177     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000085656
                  INT       -0.0000085656     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499793101
                  INT       -0.0499793101     RAT   1.0000000000
 IT   6  spin     DNS       -0.0015479089
                  INT       -0.0015479089     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000317455
                  INT       -0.0000317455     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435464829
                  INT       -0.0435464829     RAT   1.0000000000
 IT   7  spin     DNS       -0.0024663885
                  INT       -0.0024663885     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000141753
                  INT       -0.0000141753     RAT   1.0000000000
 IT   8  charge   DNS       -0.0274886842
                  INT       -0.0274886842     RAT   1.0000000000
 IT   8  spin     DNS        0.0042881079
                  INT        0.0042881079     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003877748
                  INT       -0.0003877748     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9998009450
 <SCF>:     TOTDOSEF    30.3280322669  TOTDOSEFX   30.3280322669

 <CHRDNS>:  TOTNOS       8.9998009450  DQ          -0.0001990550
 <CHRDNS>:  TOTDOS      30.3280322669  TOTDOSX     30.3280322669


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00019906 els.
 E_F CORRECTION      0.00000656
 NEW FERMI ENERGY    0.69922983


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   1.0520    0.0016  -0.0008  -0.00000  0.00000    -2.13 s      0.11
  p    1.5636   1.5347   -0.0040  -0.0035   0.00077 -0.00000     0.02 ns     0.00
  d    1.4791   0.3219    0.0135   0.0006  -0.00259 -0.00004    -0.01 cor    0.11
  f    0.3700   0.0596    0.0007   0.0004  -0.00065  0.00001   -0.01
 sum   3.5413   2.9682    0.0118  -0.0034  -0.00247 -0.00003    -2.12 v+c   -2.01
 E_band         1.28643326 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1661   0.5636    0.0001  -0.0010  -0.00000  0.00000    -5.09 s      1.73
  p    2.6655   0.6619   -0.0756  -0.0013   0.00080 -0.00004    -0.04 ns    -0.01
  d   17.3086   2.6045   -0.4917  -0.0171   0.03075 -0.00053    -0.06 cor    1.71
  f    0.3790   0.0666    0.0006   0.0003  -0.00055  0.00001   -0.00
 sum  20.5192   3.8967   -0.5666  -0.0192   0.03100 -0.00056    -5.19 v+c   -3.48
 E_band         2.21886651 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1610   0.6066    0.0004  -0.0014  -0.00000  0.00000    -7.08 s      4.77
  p    2.4795   0.7279   -0.0623  -0.0023   0.00092 -0.00003    -0.01 ns    -0.03
  d   17.8082   3.5921   -0.2310  -0.0487   0.02488  0.00043     0.28 cor    4.74
  f    0.3655   0.0633    0.0005   0.0003  -0.00055  0.00001   -0.00
 sum  20.8142   4.9899   -0.2924  -0.0522   0.02525  0.00041    -6.81 v+c   -2.07
 E_band         2.86845445 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6397    0.0001   0.0003  -0.00000 -0.00000     2.78 s    -11.67
  p    2.4135   0.7691   -0.0630   0.0001   0.00105 -0.00005    -0.06 ns     0.05
  d   16.3373   4.5989   -0.5183   0.0672   0.05329 -0.00074    -0.55 cor  -11.61
  f    0.3524   0.0605    0.0009   0.0004  -0.00052  0.00001   -0.00
 sum  19.2636   6.0682   -0.5802   0.0680   0.05382 -0.00078     2.17 v+c   -9.45
 E_band         3.50211076 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2395   1.0404    0.0054  -0.0005  -0.00000  0.00000    -1.36 s      0.10
  p    1.4942   1.5392   -0.0012  -0.0028   0.00023  0.00001     0.02 ns     0.00
  d    1.9200   0.3695   -0.0339  -0.0001  -0.00222 -0.00008    -0.00 cor    0.10
  f    0.3395   0.0626   -0.0065  -0.0000  -0.00060 -0.00000   -0.00
 sum   3.9932   3.0117   -0.0363  -0.0035  -0.00258 -0.00007    -1.34 v+c   -1.25
 E_band         1.26497633 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2172   0.5520    0.0026  -0.0008  -0.00000  0.00000    -4.05 s      2.17
  p    2.0740   0.7245   -0.0407  -0.0017   0.00034 -0.00000     0.01 ns    -0.02
  d   11.9456   2.5904   -0.0376  -0.0177   0.00347 -0.00012     0.02 cor    2.15
  f    0.3705   0.0687   -0.0068  -0.0000  -0.00063 -0.00000   -0.00
 sum  14.6073   3.9357   -0.0825  -0.0202   0.00318 -0.00013    -4.01 v+c   -1.86
 E_band         2.16198942 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2195   0.5927    0.0029  -0.0012  -0.00000  0.00000    -5.85 s      5.14
  p    1.9770   0.7830   -0.0338  -0.0024   0.00032  0.00000     0.03 ns    -0.03
  d   16.8024   3.5852    0.0765  -0.0449  -0.00149  0.00039     0.26 cor    5.11
  f    0.3556   0.0657   -0.0067  -0.0000  -0.00061 -0.00000    0.00
 sum  19.3545   5.0266    0.0389  -0.0486  -0.00178  0.00039    -5.56 v+c   -0.45
 E_band         2.80466590 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2253   0.6215    0.0027   0.0023  -0.00000 -0.00000    13.76 s    -28.75
  p    1.9624   0.8148   -0.0389   0.0027   0.00044 -0.00004    -0.07 ns     0.13
  d   21.2542   4.6076    0.4286   0.2589   0.10269 -0.00380    -2.55 cor  -28.62
  f    0.3415   0.0627   -0.0059   0.0001  -0.00058 -0.00000   -0.00
 sum  23.7834   6.1065    0.3865   0.2641   0.10256 -0.00384    11.13 v+c  -17.49
 E_band         3.45470792 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.3280   9.0000             0.0426           -0.00102
 E_band         4.88392090 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968235018872134     
 <SCF>:   QEL    21.896729327593636     
 <SCF>:   QEL    22.989868148416150     
 <SCF>:   QEL    24.068189566173114     
 <SCF>:   QEL    13.011690335339223     
 <SCF>:   QEL    21.935650179731198     
 <SCF>:   QEL    23.026559873030280     
 <SCF>:   QEL    24.106540626914708     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96824  -0.03176   0.00000    1  -0.00702   0.00492
       2   721  22  21.89673  -0.10327  -0.00000    1  -0.00702   0.00492
       3   721  23  22.98987  -0.01013  -0.00000    1  -0.00702   0.00492
       4   721  24  24.06819   0.06819   0.00000    1  -0.00702   0.00492
       5   721  13  13.01169   0.01169   0.00000    2   0.00702  -0.00492
       6   721  22  21.93565  -0.06435  -0.00000    2   0.00702  -0.00492
       7   721  23  23.02656   0.02656  -0.00000    2   0.00702  -0.00492
       8   721  24  24.10654   0.10654   0.00000    2   0.00702  -0.00492

     total energy       -3090.30207316

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750879
 *******************************************************************************

     rms-error for type  1:  V =  1.0357D-03     B =  7.0576D-04
     rms-error for type  2:  V =  2.9067D-03     B =  2.3992D-04
     rms-error for type  3:  V =  3.2095D-03     B =  2.0993D-04
     rms-error for type  4:  V =  2.4087D-03     B =  6.9673D-03
     rms-error for type  5:  V =  1.5089D-03     B =  5.2322D-04
     rms-error for type  6:  V =  5.3815D-04     B =  1.1307D-03
     rms-error for type  7:  V =  1.1172D-03     B =  1.5387D-03
     rms-error for type  8:  V =  9.8344D-04     B =  4.0858D-03
     iter.  26     average:  V =  3.2095D-03     B =  6.9673D-03

     execution time for last iteration        13.685 sec


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


 *******************************************************************************
  26 ERR 0.321E-02 0.697E-02 EF  0.69923  0.00001 D  30.328 M   0.0426  -0.0010
     ETOT      -3090.30207316    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388142     2     2    core     -
          Al     1  13   2  s  1/2      -6.751931     2     4    core     -
          Al     1  13   2  p  1/2      -3.994978
          Al     1  13   2  p  3/2      -3.962655     6    10    core     -

          Ti     2  22   1  s  1/2    -355.621640     2     2    core     -
          Ti     2  22   2  s  1/2     -38.132658     2     4    core     -
          Ti     2  22   2  p  1/2     -31.688452
          Ti     2  22   2  p  3/2     -31.265456     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370460     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686559
          Ti     2  22   3  p  3/2      -1.638460     6    18    core     -

          V      3  23   1  s  1/2    -392.030626     2     2    core     -
          V      3  23   2  s  1/2     -42.986296     2     4    core     -
          V      3  23   2  p  1/2     -36.110607
          V      3  23   2  p  3/2     -35.590318     6    10    core     -
          V      3  23   3  s  1/2      -3.933584     2    12    core     -
          V      3  23   3  p  1/2      -2.077419
          V      3  23   3  p  3/2      -2.015991     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203693     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049362     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737533
          Cr     4  24   2  p  3/2     -40.103945     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489554     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459261
          Cr     4  24   3  p  3/2      -2.382557     6    18    core     -

          Al     5  13   1  s  1/2    -109.410815     2     2    core     -
          Al     5  13   2  s  1/2      -6.768611     2     4    core     -
          Al     5  13   2  p  1/2      -4.011862
          Al     5  13   2  p  3/2      -3.979509     6    10    core     -

          Ti     6  22   1  s  1/2    -355.646360     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159342     2     4    core     -
          Ti     6  22   2  p  1/2     -31.714923
          Ti     6  22   2  p  3/2     -31.291936     6    10    core     -
          Ti     6  22   3  s  1/2      -3.390971     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705473
          Ti     6  22   3  p  3/2      -1.657214     6    18    core     -

          V      7  23   1  s  1/2    -392.053920     2     2    core     -
          V      7  23   2  s  1/2     -43.010136     2     4    core     -
          V      7  23   2  p  1/2     -36.134376
          V      7  23   2  p  3/2     -35.614089     6    10    core     -
          V      7  23   3  s  1/2      -3.953322     2    12    core     -
          V      7  23   3  p  1/2      -2.096064
          V      7  23   3  p  3/2      -2.034507     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218277     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063007     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751252
          Cr     8  24   2  p  3/2     -40.117657     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501749     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470874
          Cr     8  24   3  p  3/2      -2.394095     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38817075      -345271.461    -0.997
   1   1s1/2  1/2  -1   2    -109.38811236       345271.572     0.997
                                                      0.111    -0.000

   1   2s1/2 -1/2  -1  12      -6.75196593       -23337.470    -1.000
   1   2s1/2  1/2  -1   3      -6.75189574        23337.470     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96269800        -3543.953    -1.000
   1   2p3/2 -1/2  -2   4      -3.96266933        -1183.954    -0.331
   1   2p1/2 -1/2   1   5      -3.99496387        -6002.696     0.331
   1   2p3/2  1/2  -2   3      -3.96264071         1178.705     0.336
   1   2p1/2  1/2   1   3      -3.99499246         6007.933    -0.335
   1   2p3/2  3/2  -2   3      -3.96261215         3543.965     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.110
                                      (S)             0.110
  *********************************************************


          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    -355.62164812     -1761355.058    -0.992
   2   1s1/2  1/2  -1   2    -355.62163267      1761355.090     0.992
                                                      0.032    -0.000

   2   2s1/2 -1/2  -1   8     -38.13283668      -154127.990    -0.999
   2   2s1/2  1/2  -1   3     -38.13247894       154129.870     0.999
                                                      1.881    -0.000

   2   2p3/2 -3/2  -2  10     -31.26559932       -25846.085    -0.998
   2   2p3/2 -1/2  -2   3     -31.26550348        -8620.324    -0.332
   2   2p1/2 -1/2   1   5     -31.68840537       -45062.969     0.331
   2   2p3/2  1/2  -2   3     -31.26540767         8610.516     0.333
   2   2p1/2  1/2   1   3     -31.68849940        45072.454    -0.333
   2   2p3/2  3/2  -2   3     -31.26531191        25846.404     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37098637       -21221.828    -1.000
   2   3s1/2  1/2  -1   3      -3.36993361        21221.635     1.000
                                                     -0.193     0.000

   2   3p3/2 -3/2  -2  14      -1.63898284        -2966.535    -1.000
   2   3p3/2 -1/2  -2   4      -1.63862885        -1007.535    -0.314
   2   3p1/2 -1/2   1   5      -1.68638962        -5168.645     0.314
   2   3p3/2  1/2  -2   3      -1.63828004          971.286     0.352
   2   3p1/2  1/2   1   3      -1.68673879         5204.930    -0.352
   2   3p3/2  3/2  -2   3      -1.63793618         2966.489     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.706
                                      (S)             1.719
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000906

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03063736     -2023732.948    -0.991
   3   1s1/2  1/2  -1   2    -392.03061440      2023733.129     0.991
                                                      0.182    -0.000

   3   2s1/2 -1/2  -1   7     -42.98689397      -180153.902    -0.998
   3   2s1/2  1/2  -1   3     -42.98569852       180160.391     0.998
                                                      6.488    -0.000

   3   2p3/2 -3/2  -2   9     -35.59079119       -30275.380    -0.998
   3   2p3/2 -1/2  -2   3     -35.59047520       -10107.409    -0.331
   3   2p1/2 -1/2   1   5     -36.11045259       -52998.310     0.330
   3   2p3/2  1/2  -2   3     -35.59015959        10076.626     0.334
   3   2p1/2  1/2   1   3     -36.11076178        53027.980    -0.333
   3   2p3/2  3/2  -2   3     -35.58984435        30276.478     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93514234       -25388.532    -1.000
   3   3s1/2  1/2  -1   3      -3.93202590        25386.620     1.000
                                                     -1.912     0.000

   3   3p3/2 -3/2  -2  14      -2.01751986        -3599.384    -1.000
   3   3p3/2 -1/2  -2   4      -2.01646607        -1253.775    -0.288
   3   3p1/2 -1/2   1   5      -2.07694286        -6267.739     0.288
   3   3p3/2  1/2  -2   4      -2.01544786         1152.970     0.376
   3   3p1/2  1/2   1   4      -2.07796385         6368.969    -0.376
   3   3p3/2  3/2  -2   3      -2.01446186         3598.947     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.732
                                      (S)             4.758
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000987

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20370121     -2312159.448    -0.990
   4   1s1/2  1/2  -1   2    -430.20368562      2312158.910     0.990
                                                     -0.537     0.000

   4   2s1/2 -1/2  -1   7     -48.04752889      -209118.450    -0.998
   4   2s1/2  1/2  -1   3     -48.05119619       209097.740     0.998
                                                    -20.710     0.000

   4   2p3/2 -3/2  -2   9     -40.10251505       -35188.067    -0.998
   4   2p3/2 -1/2  -2   4     -40.10346550       -11684.689    -0.337
   4   2p1/2 -1/2   1   5     -40.73800211       -61925.039     0.336
   4   2p3/2  1/2  -2   3     -40.10441873        11773.447     0.329
   4   2p1/2  1/2   1   3     -40.73707040        61839.829    -0.328
   4   2p3/2  3/2  -2   3     -40.10537477        35184.572     0.998
                                                      0.053     0.000

   4   3s1/2 -1/2  -1  11      -4.48527753       -29933.978    -1.000
   4   3s1/2  1/2  -1   3      -4.49382990        29943.707     1.000
                                                      9.729    -0.000

   4   3p3/2 -3/2  -2  13      -2.37841538        -4283.139    -1.000
   4   3p3/2 -1/2  -2   4      -2.38098405        -1317.715    -0.424
   4   3p1/2 -1/2   1   5      -2.46084131        -7673.488     0.424
   4   3p3/2  1/2  -2   4      -2.38373064         1579.321     0.232
   4   3p1/2  1/2   1   4      -2.45808073         7409.678    -0.232
   4   3p3/2  3/2  -2   3      -2.38669810         4285.342     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                    -11.466
                                      (S)           -11.518
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000889

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41083945      -345275.006    -0.997
   5   1s1/2  1/2  -1   2    -109.41079061       345275.095     0.997
                                                      0.089    -0.000

   5   2s1/2 -1/2  -1  12      -6.76864106       -23350.041    -1.000
   5   2s1/2  1/2  -1   3      -6.76858146        23350.050     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97954553        -3546.962    -1.000
   5   2p3/2 -1/2  -2   4      -3.97952122        -1184.556    -0.331
   5   2p1/2 -1/2   1   5      -4.01184960        -6008.144     0.331
   5   2p3/2  1/2  -2   3      -3.97949695         1180.104     0.335
   5   2p1/2  1/2   1   3      -4.01187385         6012.583    -0.335
   5   2p3/2  3/2  -2   3      -3.97947272         3546.975     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.097
                                      (S)             0.097
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64636667     -1761353.457    -0.992
   6   1s1/2  1/2  -1   2    -355.64635325      1761353.513     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.15955947      -154126.882    -0.999
   6   2s1/2  1/2  -1   3     -38.15912529       154129.196     0.999
                                                      2.314    -0.000

   6   2p3/2 -3/2  -2  10     -31.29210987       -25845.546    -0.998
   6   2p3/2 -1/2  -2   3     -31.29199392        -8621.187    -0.332
   6   2p1/2 -1/2   1   5     -31.71486586       -45061.075     0.331
   6   2p3/2  1/2  -2   3     -31.29187802         8609.322     0.333
   6   2p1/2  1/2   1   3     -31.71497957        45072.543    -0.333
   6   2p3/2  3/2  -2   3     -31.29176219        25845.938     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39161255       -21255.739    -1.000
   6   3s1/2  1/2  -1   3      -3.39032900        21255.512     1.000
                                                     -0.227     0.000

   6   3p3/2 -3/2  -2  14      -1.65785231        -2974.356    -1.000
   6   3p3/2 -1/2  -2   4      -1.65741910        -1014.390    -0.309
   6   3p1/2 -1/2   1   5      -1.70526726        -5177.720     0.309
   6   3p3/2  1/2  -2   4      -1.65699360          970.195     0.356
   6   3p1/2  1/2   1   4      -1.70569317         5221.957    -0.356
   6   3p3/2  3/2  -2   3      -1.65657541         2974.303     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.129
                                      (S)             2.144
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000969

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05392924     -2023733.246    -0.991
   7   1s1/2  1/2  -1   2    -392.05391054      2023733.444     0.991
                                                      0.198    -0.000

   7   2s1/2 -1/2  -1   7     -43.01078303      -180153.862    -0.998
   7   2s1/2  1/2  -1   3     -43.00948807       180160.926     0.998
                                                      7.064    -0.000

   7   2p3/2 -3/2  -2   9     -35.61460079       -30275.231    -0.998
   7   2p3/2 -1/2  -2   3     -35.61425910       -10108.632    -0.331
   7   2p1/2 -1/2   1   5     -36.13420889       -52996.911     0.330
   7   2p3/2  1/2  -2   3     -35.61391785        10075.350     0.334
   7   2p1/2  1/2   1   3     -36.13454315        53028.983    -0.333
   7   2p3/2  3/2  -2   3     -35.61357704        30276.426     0.998
                                                     -0.016    -0.000

   7   3s1/2 -1/2  -1  10      -3.95500343       -25414.339    -1.000
   7   3s1/2  1/2  -1   3      -3.95163963        25412.170     1.000
                                                     -2.169     0.000

   7   3p3/2 -3/2  -2  14      -2.03615581        -3605.659    -1.000
   7   3p3/2 -1/2  -2   4      -2.03501656        -1260.378    -0.284
   7   3p1/2 -1/2   1   5      -2.09555248        -6273.810     0.284
   7   3p3/2  1/2  -2   4      -2.03391877         1151.697     0.380
   7   3p1/2  1/2   1   4      -2.09665340         6382.976    -0.379
   7   3p3/2  3/2  -2   3      -2.03285820         3605.163     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      5.068
                                      (S)             5.094
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000889

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21826557     -2312162.629    -0.990
   8   1s1/2  1/2  -1   2    -430.21828897      2312161.219     0.990
                                                     -1.410     0.000

   8   2s1/2 -1/2  -1   7     -48.05862633      -209133.850    -0.998
   8   2s1/2  1/2  -1   3     -48.06738828       209084.901     0.998
                                                    -48.949     0.000

   8   2p3/2 -3/2  -2   9     -40.11422883       -35190.777    -0.998
   8   2p3/2 -1/2  -2   4     -40.11649826       -11624.161    -0.342
   8   2p1/2 -1/2   1   5     -40.75238575       -61983.826     0.341
   8   2p3/2  1/2  -2   3     -40.11878361        11836.987     0.323
   8   2p1/2  1/2   1   3     -40.75015121        61779.390    -0.322
   8   2p3/2  3/2  -2   3     -40.12108524        35182.512     0.998
                                                      0.125     0.000

   8   3s1/2 -1/2  -1  11      -4.49149058       -29940.528    -1.000
   8   3s1/2  1/2  -1   3      -4.51200709        29962.226     1.000
                                                     21.698    -0.000

   8   3p3/2 -3/2  -2  13      -2.38413374        -4285.166    -1.000
   8   3p3/2 -1/2  -2   4      -2.38972650        -1223.005    -0.532
   8   3p1/2 -1/2   1   5      -2.47525961        -7776.380     0.532
   8   3p3/2  1/2  -2   4      -2.39617497         1864.614     0.077
   8   3p1/2  1/2   1   4      -2.46877994         7129.868    -0.077
   8   3p3/2  3/2  -2   3      -2.40405750         4290.069     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -28.536
                                      (S)           -28.661
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001852


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324625801
                  INT       -0.0324625801     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003182579
                  INT       -0.0003182579     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000047220
                  INT        0.0000047220     RAT   1.0000000000
 IT   2  charge   DNS       -0.0242995767
                  INT       -0.0242995767     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007502428
                  INT       -0.0007502428     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001574712
                  INT       -0.0001574712     RAT   1.0000000000
 IT   3  charge   DNS        0.0008779327
                  INT        0.0008779327     RAT   1.0000000000
 IT   3  spin     DNS       -0.0029319143
                  INT       -0.0029319143     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000033043
                  INT       -0.0000033043     RAT   1.0000000000
 IT   4  charge   DNS        0.0150880387
                  INT        0.0150880387     RAT   1.0000000000
 IT   4  spin     DNS       -0.0026401015
                  INT       -0.0026401015     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000658817
                  INT        0.0000658817     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329446399
                  INT       -0.0329446399     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002652024
                  INT       -0.0002652024     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000084988
                  INT       -0.0000084988     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499793062
                  INT       -0.0499793062     RAT   1.0000000000
 IT   6  spin     DNS       -0.0015405148
                  INT       -0.0015405148     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000314048
                  INT       -0.0000314048     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435479950
                  INT       -0.0435479950     RAT   1.0000000000
 IT   7  spin     DNS       -0.0024475284
                  INT       -0.0024475284     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000144044
                  INT       -0.0000144044     RAT   1.0000000000
 IT   8  charge   DNS       -0.0274919788
                  INT       -0.0274919788     RAT   1.0000000000
 IT   8  spin     DNS        0.0042890780
                  INT        0.0042890780     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003868587
                  INT       -0.0003868587     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9998435967
 <SCF>:     TOTDOSEF    30.3271772291  TOTDOSEFX   30.3271772291

 <CHRDNS>:  TOTNOS       8.9998435967  DQ          -0.0001564033
 <CHRDNS>:  TOTDOS      30.3271772291  TOTDOSX     30.3271772291


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00015640 els.
 E_F CORRECTION      0.00000516
 NEW FERMI ENERGY    0.69923499


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1286   1.0520    0.0016  -0.0008  -0.00000  0.00000    -2.12 s      0.11
  p    1.5635   1.5347   -0.0039  -0.0035   0.00076 -0.00000     0.02 ns     0.00
  d    1.4791   0.3219    0.0136   0.0006  -0.00258 -0.00004    -0.01 cor    0.11
  f    0.3700   0.0596    0.0007   0.0004  -0.00064  0.00001   -0.01
 sum   3.5411   2.9682    0.0120  -0.0034  -0.00246 -0.00003    -2.11 v+c   -2.00
 E_band         1.28644051 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1661   0.5636    0.0001  -0.0010  -0.00000  0.00000    -5.06 s      1.72
  p    2.6654   0.6619   -0.0751  -0.0013   0.00080 -0.00004    -0.04 ns    -0.01
  d   17.3086   2.6045   -0.4919  -0.0170   0.03069 -0.00053    -0.06 cor    1.71
  f    0.3790   0.0666    0.0006   0.0003  -0.00054  0.00001   -0.00
 sum  20.5190   3.8967   -0.5663  -0.0191   0.03095 -0.00056    -5.17 v+c   -3.46
 E_band         2.21885314 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1610   0.6065    0.0004  -0.0014  -0.00000  0.00000    -7.05 s      4.76
  p    2.4793   0.7279   -0.0619  -0.0023   0.00091 -0.00003    -0.01 ns    -0.03
  d   17.8080   3.5921   -0.2314  -0.0486   0.02476  0.00043     0.28 cor    4.73
  f    0.3655   0.0633    0.0006   0.0003  -0.00055  0.00001   -0.00
 sum  20.8138   4.9898   -0.2924  -0.0520   0.02513  0.00041    -6.78 v+c   -2.05
 E_band         2.86846548 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6398    0.0001   0.0003  -0.00000 -0.00000     2.72 s    -11.52
  p    2.4133   0.7691   -0.0626   0.0001   0.00104 -0.00005    -0.06 ns     0.05
  d   16.3358   4.5989   -0.5127   0.0660   0.05273 -0.00073    -0.54 cor  -11.47
  f    0.3524   0.0605    0.0010   0.0004  -0.00052  0.00001   -0.00
 sum  19.2620   6.0682   -0.5742   0.0668   0.05325 -0.00077     2.11 v+c   -9.35
 E_band         3.50214459 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2395   1.0404    0.0054  -0.0005  -0.00000  0.00000    -1.34 s      0.10
  p    1.4941   1.5392   -0.0011  -0.0028   0.00023  0.00001     0.02 ns     0.00
  d    1.9201   0.3695   -0.0337  -0.0001  -0.00220 -0.00008    -0.00 cor    0.10
  f    0.3395   0.0626   -0.0065  -0.0000  -0.00059 -0.00000   -0.00
 sum   3.9931   3.0117   -0.0360  -0.0035  -0.00256 -0.00007    -1.32 v+c   -1.23
 E_band         1.26500218 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2172   0.5520    0.0026  -0.0008  -0.00000  0.00000    -4.01 s      2.14
  p    2.0739   0.7246   -0.0404  -0.0017   0.00034 -0.00000     0.01 ns    -0.02
  d   11.9455   2.5904   -0.0358  -0.0175   0.00338 -0.00012     0.02 cor    2.13
  f    0.3705   0.0687   -0.0068  -0.0000  -0.00063 -0.00000    0.00
 sum  14.6071   3.9357   -0.0803  -0.0201   0.00309 -0.00013    -3.98 v+c   -1.85
 E_band         2.16204531 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2195   0.5927    0.0029  -0.0012  -0.00000  0.00000    -5.80 s      5.09
  p    1.9769   0.7830   -0.0335  -0.0024   0.00031  0.00000     0.03 ns    -0.03
  d   16.8024   3.5852    0.0785  -0.0445  -0.00157  0.00039     0.26 cor    5.07
  f    0.3556   0.0657   -0.0067  -0.0000  -0.00061 -0.00000    0.00
 sum  19.3544   5.0266    0.0412  -0.0482  -0.00186  0.00039    -5.52 v+c   -0.45
 E_band         2.80469989 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2253   0.6215    0.0027   0.0023  -0.00000 -0.00000    13.73 s    -28.66
  p    1.9623   0.8148   -0.0385   0.0027   0.00044 -0.00004    -0.07 ns     0.13
  d   21.2538   4.6075    0.4284   0.2582   0.10233 -0.00379    -2.54 cor  -28.54
  f    0.3415   0.0627   -0.0059   0.0001  -0.00058 -0.00000   -0.00
 sum  23.7829   6.1065    0.3867   0.2633   0.10219 -0.00382    11.12 v+c  -17.42
 E_band         3.45471962 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.3272   9.0000             0.0424           -0.00102
 E_band         4.88397128 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968208213482113     
 <SCF>:   QEL    21.896672532305857     
 <SCF>:   QEL    22.989836318162371     
 <SCF>:   QEL    24.068193650103737     
 <SCF>:   QEL    13.011732083288042     
 <SCF>:   QEL    21.935713033108080     
 <SCF>:   QEL    23.026568518002875     
 <SCF>:   QEL    24.106502775433395     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96821  -0.03179  -0.00000    1  -0.00704   0.00493
       2   721  22  21.89667  -0.10333  -0.00000    1  -0.00704   0.00493
       3   721  23  22.98984  -0.01016  -0.00000    1  -0.00704   0.00493
       4   721  24  24.06819   0.06819   0.00000    1  -0.00704   0.00493
       5   721  13  13.01173   0.01173  -0.00000    2   0.00704  -0.00493
       6   721  22  21.93571  -0.06429  -0.00000    2   0.00704  -0.00493
       7   721  23  23.02657   0.02657  -0.00000    2   0.00704  -0.00493
       8   721  24  24.10650   0.10650  -0.00000    2   0.00704  -0.00493

     total energy       -3090.30207362

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750881
 *******************************************************************************

     rms-error for type  1:  V =  8.3664D-04     B =  6.9200D-04
     rms-error for type  2:  V =  2.3335D-03     B =  2.4614D-04
     rms-error for type  3:  V =  2.8781D-03     B =  2.1431D-04
     rms-error for type  4:  V =  2.1217D-03     B =  6.9346D-03
     rms-error for type  5:  V =  1.0502D-03     B =  5.0904D-04
     rms-error for type  6:  V =  3.6572D-04     B =  1.1132D-03
     rms-error for type  7:  V =  8.8229D-04     B =  1.5330D-03
     rms-error for type  8:  V =  1.5022D-03     B =  4.0804D-03
     iter.  27     average:  V =  2.8781D-03     B =  6.9346D-03

     execution time for last iteration        13.682 sec


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


 *******************************************************************************
  27 ERR 0.288E-02 0.693E-02 EF  0.69923  0.00001 D  30.327 M   0.0424  -0.0010
     ETOT      -3090.30207362    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388195     2     2    core     -
          Al     1  13   2  s  1/2      -6.751956     2     4    core     -
          Al     1  13   2  p  1/2      -3.995002
          Al     1  13   2  p  3/2      -3.962679     6    10    core     -

          Ti     2  22   1  s  1/2    -355.621809     2     2    core     -
          Ti     2  22   2  s  1/2     -38.132716     2     4    core     -
          Ti     2  22   2  p  1/2     -31.688523
          Ti     2  22   2  p  3/2     -31.265526     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370459     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686559
          Ti     2  22   3  p  3/2      -1.638459     6    18    core     -

          V      3  23   1  s  1/2    -392.030880     2     2    core     -
          V      3  23   2  s  1/2     -42.986417     2     4    core     -
          V      3  23   2  p  1/2     -36.110744
          V      3  23   2  p  3/2     -35.590454     6    10    core     -
          V      3  23   3  s  1/2      -3.933598     2    12    core     -
          V      3  23   3  p  1/2      -2.077432
          V      3  23   3  p  3/2      -2.016003     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204124     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049565     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737766
          Cr     4  24   2  p  3/2     -40.104175     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489578     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459284
          Cr     4  24   3  p  3/2      -2.382578     6    18    core     -

          Al     5  13   1  s  1/2    -109.410889     2     2    core     -
          Al     5  13   2  s  1/2      -6.768664     2     4    core     -
          Al     5  13   2  p  1/2      -4.011912
          Al     5  13   2  p  3/2      -3.979559     6    10    core     -

          Ti     6  22   1  s  1/2    -355.646494     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159390     2     4    core     -
          Ti     6  22   2  p  1/2     -31.714980
          Ti     6  22   2  p  3/2     -31.291992     6    10    core     -
          Ti     6  22   3  s  1/2      -3.390983     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705485
          Ti     6  22   3  p  3/2      -1.657227     6    18    core     -

          V      7  23   1  s  1/2    -392.054109     2     2    core     -
          V      7  23   2  s  1/2     -43.010222     2     4    core     -
          V      7  23   2  p  1/2     -36.134474
          V      7  23   2  p  3/2     -35.614187     6    10    core     -
          V      7  23   3  s  1/2      -3.953340     2    12    core     -
          V      7  23   3  p  1/2      -2.096082
          V      7  23   3  p  3/2      -2.034525     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218653     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063180     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751451
          Cr     8  24   2  p  3/2     -40.117854     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501779     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470904
          Cr     8  24   3  p  3/2      -2.394125     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38822198      -345271.544    -0.997
   1   1s1/2  1/2  -1   2    -109.38816793       345271.646     0.997
                                                      0.103    -0.000

   1   2s1/2 -1/2  -1  12      -6.75198836       -23337.466    -1.000
   1   2s1/2  1/2  -1   3      -6.75192343        23337.465     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96271826        -3543.955    -1.000
   1   2p3/2 -1/2  -2   4      -3.96269172        -1183.758    -0.331
   1   2p1/2 -1/2   1   5      -3.99498838        -6002.894     0.331
   1   2p3/2  1/2  -2   3      -3.96266523         1178.899     0.335
   1   2p1/2  1/2   1   3      -3.99501486         6007.742    -0.335
   1   2p3/2  3/2  -2   3      -3.96263878         3543.966     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.103
                                      (S)             0.102
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62181689     -1761355.218    -0.992
   2   1s1/2  1/2  -1   2    -355.62180189      1761355.254     0.992
                                                      0.036    -0.000

   2   2s1/2 -1/2  -1   8     -38.13289448      -154128.203    -0.999
   2   2s1/2  1/2  -1   3     -38.13253768       154130.082     0.999
                                                      1.879    -0.000

   2   2p3/2 -3/2  -2  10     -31.26566907       -25846.133    -0.998
   2   2p3/2 -1/2  -2   3     -31.26557348        -8620.327    -0.332
   2   2p1/2 -1/2   1   5     -31.68847650       -45063.065     0.331
   2   2p3/2  1/2  -2   3     -31.26547792         8610.545     0.333
   2   2p1/2  1/2   1   3     -31.68857028        45072.524    -0.333
   2   2p3/2  3/2  -2   3     -31.26538241        25846.452     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37098476       -21221.836    -1.000
   2   3s1/2  1/2  -1   3      -3.36993367        21221.642     1.000
                                                     -0.193     0.000

   2   3p3/2 -3/2  -2  14      -1.63898187        -2966.536    -1.000
   2   3p3/2 -1/2  -2   4      -1.63862844        -1007.505    -0.314
   2   3p1/2 -1/2   1   5      -1.68638976        -5168.678     0.314
   2   3p3/2  1/2  -2   3      -1.63828018          971.313     0.352
   2   3p1/2  1/2   1   3      -1.68673837         5204.906    -0.352
   2   3p3/2  3/2  -2   3      -1.63793685         2966.490     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.708
                                      (S)             1.722
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000906

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03089098     -2023733.142    -0.991
   3   1s1/2  1/2  -1   2    -392.03086915      2023733.326     0.991
                                                      0.185    -0.000

   3   2s1/2 -1/2  -1   7     -42.98702131      -180154.156    -0.998
   3   2s1/2  1/2  -1   3     -42.98581299       180160.723     0.998
                                                      6.567    -0.000

   3   2p3/2 -3/2  -2   9     -35.59093222       -30275.438    -0.998
   3   2p3/2 -1/2  -2   3     -35.59061297       -10107.590    -0.331
   3   2p1/2 -1/2   1   5     -36.11058837       -52998.268     0.330
   3   2p3/2  1/2  -2   3     -35.59029410        10076.489     0.334
   3   2p1/2  1/2   1   3     -36.11090075        53028.243    -0.333
   3   2p3/2  3/2  -2   3     -35.58997561        30276.548     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93517309       -25388.658    -1.000
   3   3s1/2  1/2  -1   3      -3.93202292        25386.714     1.000
                                                     -1.945     0.000

   3   3p3/2 -3/2  -2  14      -2.01754836        -3599.410    -1.000
   3   3p3/2 -1/2  -2   4      -2.01648297        -1254.398    -0.287
   3   3p1/2 -1/2   1   5      -2.07695077        -6267.158     0.287
   3   3p3/2  1/2  -2   4      -2.01545394         1152.518     0.377
   3   3p1/2  1/2   1   4      -2.07798262         6369.471    -0.377
   3   3p3/2  3/2  -2   3      -2.01445780         3598.965     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.781
                                      (S)             4.807
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000995

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20413209     -2312159.720    -0.990
   4   1s1/2  1/2  -1   2    -430.20411575      2312159.268     0.990
                                                     -0.452     0.000

   4   2s1/2 -1/2  -1   7     -48.04799726      -209117.492    -0.998
   4   2s1/2  1/2  -1   3     -48.05113267       209099.760     0.998
                                                    -17.731     0.000

   4   2p3/2 -3/2  -2   9     -40.10295314       -35187.932    -0.998
   4   2p3/2 -1/2  -2   4     -40.10376567       -11691.104    -0.336
   4   2p1/2 -1/2   1   5     -40.73816598       -61919.120     0.335
   4   2p3/2  1/2  -2   3     -40.10458025        11766.950     0.329
   4   2p1/2  1/2   1   3     -40.73736984        61846.311    -0.328
   4   2p3/2  3/2  -2   3     -40.10539687        35184.939     0.998
                                                      0.045     0.000

   4   3s1/2 -1/2  -1  11      -4.48592621       -29934.818    -1.000
   4   3s1/2  1/2  -1   3      -4.49322933        29943.239     1.000
                                                      8.421    -0.000

   4   3p3/2 -3/2  -2  14      -2.37904378        -4283.326    -1.000
   4   3p3/2 -1/2  -2   4      -2.38125935        -1331.507    -0.411
   4   3p1/2 -1/2   1   5      -2.46060911        -7659.629     0.411
   4   3p3/2  1/2  -2   4      -2.38360684         1554.505     0.248
   4   3p1/2  1/2   1   4      -2.45824951         7434.722    -0.247
   4   3p3/2  3/2  -2   3      -2.38611303         4285.234     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -9.719
                                      (S)            -9.763
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000749

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41091081      -345275.083    -0.997
   5   1s1/2  1/2  -1   2    -109.41086713       345275.165     0.997
                                                      0.082    -0.000

   5   2s1/2 -1/2  -1  12      -6.76869078       -23350.033    -1.000
   5   2s1/2  1/2  -1   3      -6.76863710        23350.043     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.97959234        -3546.963    -1.000
   5   2p3/2 -1/2  -2   4      -3.97957040        -1184.338    -0.331
   5   2p1/2 -1/2   1   5      -4.01190113        -6008.363     0.331
   5   2p3/2  1/2  -2   3      -3.97954849         1180.320     0.335
   5   2p1/2  1/2   1   3      -4.01192302         6012.369    -0.335
   5   2p3/2  3/2  -2   3      -3.97952661         3546.975     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64649993     -1761353.593    -0.992
   6   1s1/2  1/2  -1   2    -355.64648715      1761353.650     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.15959593      -154127.100    -0.999
   6   2s1/2  1/2  -1   3     -38.15918393       154129.297     0.999
                                                      2.197    -0.000

   6   2p3/2 -3/2  -2  10     -31.29215744       -25845.592    -0.998
   6   2p3/2 -1/2  -2   3     -31.29204737        -8620.897    -0.332
   6   2p1/2 -1/2   1   5     -31.71492579       -45061.430     0.331
   6   2p3/2  1/2  -2   3     -31.29193736         8609.635     0.333
   6   2p1/2  1/2   1   3     -31.71503373        45072.315    -0.333
   6   2p3/2  3/2  -2   3     -31.29182741        25845.965     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39159280       -21255.715    -1.000
   6   3s1/2  1/2  -1   3      -3.39037329        21255.504     1.000
                                                     -0.211     0.000

   6   3p3/2 -3/2  -2  14      -1.65783340        -2974.352    -1.000
   6   3p3/2 -1/2  -2   4      -1.65742200        -1013.212    -0.311
   6   3p1/2 -1/2   1   5      -1.70528977        -5178.896     0.310
   6   3p3/2  1/2  -2   4      -1.65701756          971.208     0.355
   6   3p1/2  1/2   1   4      -1.70569458         5220.939    -0.355
   6   3p3/2  3/2  -2   3      -1.65661973         2974.303     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      2.029
                                      (S)             2.043
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000931

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05411783     -2023733.410    -0.991
   7   1s1/2  1/2  -1   2    -392.05410068      2023733.604     0.991
                                                      0.194    -0.000

   7   2s1/2 -1/2  -1   7     -43.01085287      -180154.166    -0.998
   7   2s1/2  1/2  -1   3     -43.00959101       180161.058     0.998
                                                      6.893    -0.000

   7   2p3/2 -3/2  -2   9     -35.61468528       -30275.294    -0.998
   7   2p3/2 -1/2  -2   3     -35.61435245       -10108.214    -0.331
   7   2p1/2 -1/2   1   5     -36.13431186       -52997.413     0.330
   7   2p3/2  1/2  -2   3     -35.61402003        10075.794     0.334
   7   2p1/2  1/2   1   3     -36.13463745        53028.653    -0.333
   7   2p3/2  3/2  -2   3     -35.61368803        30276.459     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95497936       -25414.358    -1.000
   7   3s1/2  1/2  -1   3      -3.95170106        25412.232     1.000
                                                     -2.126     0.000

   7   3p3/2 -3/2  -2  14      -2.03613182        -3605.664    -1.000
   7   3p3/2 -1/2  -2   4      -2.03502265        -1258.779    -0.286
   7   3p1/2 -1/2   1   5      -2.09558274        -6275.434     0.285
   7   3p3/2  1/2  -2   4      -2.03395278         1152.877     0.378
   7   3p1/2  1/2   1   4      -2.09665567         6381.812    -0.378
   7   3p3/2  3/2  -2   3      -2.03291832         3605.178     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.936
                                      (S)             4.961
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000867

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21864146     -2312162.891    -0.990
   8   1s1/2  1/2  -1   2    -430.21866486      2312161.531     0.990
                                                     -1.360     0.000

   8   2s1/2 -1/2  -1   7     -48.05895042      -209133.464    -0.998
   8   2s1/2  1/2  -1   3     -48.06740912       209086.212     0.998
                                                    -47.252     0.000

   8   2p3/2 -3/2  -2   9     -40.11454419       -35190.735    -0.998
   8   2p3/2 -1/2  -2   4     -40.11673567       -11627.760    -0.342
   8   2p1/2 -1/2   1   5     -40.75254487       -61980.584     0.341
   8   2p3/2  1/2  -2   3     -40.11894200        11833.226     0.323
   8   2p1/2  1/2   1   3     -40.75038760        61783.217    -0.322
   8   2p3/2  3/2  -2   3     -40.12116349        35182.757     0.998
                                                      0.121     0.000

   8   3s1/2 -1/2  -1  11      -4.49187737       -29941.009    -1.000
   8   3s1/2  1/2  -1   3      -4.51168185        29961.974     1.000
                                                     20.965    -0.000

   8   3p3/2 -3/2  -2  13      -2.38450929        -4285.274    -1.000
   8   3p3/2 -1/2  -2   4      -2.38993944        -1227.047    -0.527
   8   3p1/2 -1/2   1   5      -2.47510556        -7772.308     0.526
   8   3p3/2  1/2  -2   4      -2.39617616         1845.473     0.087
   8   3p1/2  1/2   1   4      -2.46883870         7149.144    -0.087
   8   3p3/2  3/2  -2   3      -2.40374089         4290.012     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -27.526
                                      (S)           -27.647
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001790


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324645978
                  INT       -0.0324645978     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002957201
                  INT       -0.0002957201     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000044241
                  INT        0.0000044241     RAT   1.0000000000
 IT   2  charge   DNS       -0.0242691935
                  INT       -0.0242691935     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007684125
                  INT       -0.0007684125     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001466579
                  INT       -0.0001466579     RAT   1.0000000000
 IT   3  charge   DNS        0.0009010363
                  INT        0.0009010363     RAT   1.0000000000
 IT   3  spin     DNS       -0.0029205460
                  INT       -0.0029205460     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000035331
                  INT        0.0000035331     RAT   1.0000000000
 IT   4  charge   DNS        0.0151107469
                  INT        0.0151107469     RAT   1.0000000000
 IT   4  spin     DNS       -0.0026363886
                  INT       -0.0026363886     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000599181
                  INT        0.0000599181     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329437142
                  INT       -0.0329437142     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002534472
                  INT       -0.0002534472     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000078413
                  INT       -0.0000078413     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499775209
                  INT       -0.0499775209     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014521217
                  INT       -0.0014521217     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000270577
                  INT       -0.0000270577     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435548285
                  INT       -0.0435548285     RAT   1.0000000000
 IT   7  spin     DNS       -0.0022476651
                  INT       -0.0022476651     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000139531
                  INT       -0.0000139531     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275037099
                  INT       -0.0275037099     RAT   1.0000000000
 IT   8  spin     DNS        0.0043503106
                  INT        0.0043503106     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003759386
                  INT       -0.0003759386     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0002841928
 <SCF>:     TOTDOSEF    30.3174913330  TOTDOSEFX   30.3174913330

 <CHRDNS>:  TOTNOS       9.0002841928  DQ           0.0002841928
 <CHRDNS>:  TOTDOS      30.3174913330  TOTDOSX     30.3174913330


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00028419 els.
 E_F CORRECTION     -0.00000937
 NEW FERMI ENERGY    0.69922561


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1285   1.0520    0.0016  -0.0007  -0.00000  0.00000    -1.98 s      0.10
  p    1.5629   1.5347   -0.0016  -0.0032   0.00073 -0.00000     0.02 ns     0.00
  d    1.4789   0.3219    0.0143   0.0005  -0.00245 -0.00004    -0.01 cor    0.10
  f    0.3699   0.0596    0.0011   0.0004  -0.00061  0.00001   -0.01
 sum   3.5402   2.9682    0.0154  -0.0031  -0.00233 -0.00003    -1.97 v+c   -1.87
 E_band         1.28641615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1660   0.5636    0.0003  -0.0010  -0.00000  0.00000    -4.79 s      1.72
  p    2.6644   0.6620   -0.0680  -0.0013   0.00075 -0.00004    -0.04 ns    -0.01
  d   17.3082   2.6044   -0.4854  -0.0167   0.03017 -0.00049    -0.05 cor    1.71
  f    0.3789   0.0666    0.0010   0.0003  -0.00052  0.00001   -0.00
 sum  20.5175   3.8966   -0.5521  -0.0187   0.03040 -0.00052    -4.89 v+c   -3.18
 E_band         2.21879841 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1609   0.6065    0.0005  -0.0013  -0.00000  0.00000    -6.81 s      4.81
  p    2.4783   0.7279   -0.0553  -0.0023   0.00086 -0.00003    -0.01 ns    -0.03
  d   17.8034   3.5921   -0.2198  -0.0484   0.02286  0.00046     0.29 cor    4.78
  f    0.3654   0.0633    0.0010   0.0003  -0.00052  0.00001   -0.00
 sum  20.8081   4.9898   -0.2736  -0.0517   0.02319  0.00044    -6.53 v+c   -1.75
 E_band         2.86841893 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6397    0.0003   0.0002  -0.00000 -0.00000     1.94 s     -9.76
  p    2.4122   0.7691   -0.0556  -0.0001   0.00097 -0.00005    -0.05 ns     0.04
  d   16.3233   4.5989   -0.4398   0.0536   0.04646 -0.00060    -0.44 cor   -9.72
  f    0.3523   0.0605    0.0013   0.0003  -0.00049  0.00001   -0.00
 sum  19.2483   6.0682   -0.4938   0.0540   0.04694 -0.00064     1.44 v+c   -8.27
 E_band         3.50215924 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2394   1.0404    0.0053  -0.0004  -0.00000  0.00000    -1.09 s      0.09
  p    1.4936   1.5392    0.0008  -0.0026   0.00019  0.00001     0.01 ns     0.00
  d    1.9199   0.3695   -0.0311  -0.0003  -0.00189 -0.00007     0.00 cor    0.09
  f    0.3394   0.0626   -0.0059  -0.0000  -0.00053 -0.00000    0.00
 sum   3.9923   3.0117   -0.0308  -0.0033  -0.00223 -0.00007    -1.07 v+c   -0.98
 E_band         1.26498297 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2171   0.5520    0.0028  -0.0008  -0.00000  0.00000    -3.70 s      2.04
  p    2.0731   0.7246   -0.0349  -0.0017   0.00028 -0.00000     0.01 ns    -0.01
  d   11.9428   2.5905   -0.0132  -0.0163   0.00244 -0.00010     0.03 cor    2.03
  f    0.3704   0.0687   -0.0061  -0.0001  -0.00056 -0.00000    0.00
 sum  14.6033   3.9357   -0.0513  -0.0188   0.00216 -0.00010    -3.66 v+c   -1.64
 E_band         2.16202745 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2194   0.5927    0.0031  -0.0011  -0.00000  0.00000    -5.45 s      4.96
  p    1.9761   0.7830   -0.0285  -0.0024   0.00026  0.00000     0.03 ns    -0.03
  d   16.7997   3.5852    0.0988  -0.0422  -0.00247  0.00038     0.25 cor    4.94
  f    0.3555   0.0657   -0.0060  -0.0001  -0.00054 -0.00000    0.00
 sum  19.3507   5.0266    0.0675  -0.0457  -0.00276  0.00038    -5.17 v+c   -0.24
 E_band         2.80468257 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2252   0.6215    0.0029   0.0022  -0.00000 -0.00000    13.44 s    -27.65
  p    1.9615   0.8148   -0.0334   0.0026   0.00038 -0.00003    -0.07 ns     0.12
  d   21.2479   4.6075    0.4271   0.2509   0.09891 -0.00366    -2.46 cor  -27.53
  f    0.3414   0.0627   -0.0053   0.0001  -0.00052 -0.00000    0.00
 sum  23.7760   6.1065    0.3913   0.2558   0.09877 -0.00370    10.91 v+c  -16.62
 E_band         3.45476602 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.3175   9.0000             0.0386           -0.00093
 E_band         4.88394690 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968191291287875     
 <SCF>:   QEL    21.896619237786275     
 <SCF>:   QEL    22.989803232697422     
 <SCF>:   QEL    24.068188684220445     
 <SCF>:   QEL    13.011721928037264     
 <SCF>:   QEL    21.935726767049008     
 <SCF>:   QEL    23.026595906210662     
 <SCF>:   QEL    24.106536794042590     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96819  -0.03181   0.00000    1  -0.00706   0.00495
       2   721  22  21.89662  -0.10338   0.00000    1  -0.00706   0.00495
       3   721  23  22.98980  -0.01020  -0.00000    1  -0.00706   0.00495
       4   721  24  24.06819   0.06819   0.00000    1  -0.00706   0.00495
       5   721  13  13.01172   0.01172   0.00000    2   0.00706  -0.00495
       6   721  22  21.93573  -0.06427  -0.00000    2   0.00706  -0.00495
       7   721  23  23.02660   0.02660   0.00000    2   0.00706  -0.00495
       8   721  24  24.10654   0.10654   0.00000    2   0.00706  -0.00495

     total energy       -3090.30208051

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750880
 *******************************************************************************

     rms-error for type  1:  V =  9.5403D-04     B =  6.8272D-04
     rms-error for type  2:  V =  2.0995D-03     B =  3.7660D-04
     rms-error for type  3:  V =  2.7562D-03     B =  3.9044D-04
     rms-error for type  4:  V =  2.0799D-03     B =  6.1156D-03
     rms-error for type  5:  V =  1.5442D-03     B =  4.6958D-04
     rms-error for type  6:  V =  4.1531D-04     B =  1.1807D-03
     rms-error for type  7:  V =  1.0524D-03     B =  1.7515D-03
     rms-error for type  8:  V =  1.5090D-03     B =  3.5926D-03
     iter.  28     average:  V =  2.7562D-03     B =  6.1156D-03

     execution time for last iteration        13.678 sec


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


 *******************************************************************************
  28 ERR 0.276E-02 0.612E-02 EF  0.69923 -0.00001 D  30.317 M   0.0386  -0.0009
     ETOT      -3090.30208051    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388407     2     2    core     -
          Al     1  13   2  s  1/2      -6.751737     2     4    core     -
          Al     1  13   2  p  1/2      -3.994808
          Al     1  13   2  p  3/2      -3.962484     6    10    core     -

          Ti     2  22   1  s  1/2    -355.623215     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133346     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689248
          Ti     2  22   2  p  3/2     -31.266244     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370484     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.032660     2     2    core     -
          V      3  23   2  s  1/2     -42.987346     2     4    core     -
          V      3  23   2  p  1/2     -36.111783
          V      3  23   2  p  3/2     -35.591485     6    10    core     -
          V      3  23   3  s  1/2      -3.933680     2    12    core     -
          V      3  23   3  p  1/2      -2.077498
          V      3  23   3  p  3/2      -2.016065     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206875     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050995     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739374
          Cr     4  24   2  p  3/2     -40.105770     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489668     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459361
          Cr     4  24   3  p  3/2      -2.382649     6    18    core     -

          Al     5  13   1  s  1/2    -109.411189     2     2    core     -
          Al     5  13   2  s  1/2      -6.768599     2     4    core     -
          Al     5  13   2  p  1/2      -4.011868
          Al     5  13   2  p  3/2      -3.979515     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647582     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159854     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715519
          Ti     6  22   2  p  3/2     -31.292527     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391036     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705537
          Ti     6  22   3  p  3/2      -1.657277     6    18    core     -

          V      7  23   1  s  1/2    -392.055438     2     2    core     -
          V      7  23   2  s  1/2     -43.010873     2     4    core     -
          V      7  23   2  p  1/2     -36.135211
          V      7  23   2  p  3/2     -35.614917     6    10    core     -
          V      7  23   3  s  1/2      -3.953416     2    12    core     -
          V      7  23   3  p  1/2      -2.096151
          V      7  23   3  p  3/2      -2.034592     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221089     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064421     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752853
          Cr     8  24   2  p  3/2     -40.119243     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501893     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471011
          Cr     8  24   3  p  3/2      -2.394227     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38842248      -345271.966    -0.997
   1   1s1/2  1/2  -1   2    -109.38839093       345272.028     0.997
                                                      0.062    -0.000

   1   2s1/2 -1/2  -1  12      -6.75175543       -23337.637    -1.000
   1   2s1/2  1/2  -1   3      -6.75171774        23337.638     1.000
                                                      0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96250719        -3544.013    -1.000
   1   2p3/2 -1/2  -2   4      -3.96249172        -1182.759    -0.332
   1   2p1/2 -1/2   1   5      -3.99479997        -6004.005     0.332
   1   2p3/2  1/2  -2   3      -3.96247626         1179.924     0.334
   1   2p1/2  1/2   1   3      -3.99481542         6006.833    -0.334
   1   2p3/2  3/2  -2   3      -3.96246082         3544.020     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.063
                                      (S)             0.062
  *********************************************************


          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    -355.62322102     -1761356.190    -0.992
   2   1s1/2  1/2  -1   2    -355.62320843      1761356.247     0.992
                                                      0.057    -0.000

   2   2s1/2 -1/2  -1   8     -38.13351763      -154129.804    -0.999
   2   2s1/2  1/2  -1   3     -38.13317494       154131.621     0.999
                                                      1.818    -0.000

   2   2p3/2 -3/2  -2  10     -31.26638212       -25846.492    -0.998
   2   2p3/2 -1/2  -2   3     -31.26629029        -8620.251    -0.332
   2   2p1/2 -1/2   1   5     -31.68920349       -45063.863     0.331
   2   2p3/2  1/2  -2   3     -31.26619850         8610.855     0.333
   2   2p1/2  1/2   1   3     -31.68929357        45072.949    -0.332
   2   2p3/2  3/2  -2   3     -31.26610675        25846.799     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37099156       -21222.438    -1.000
   2   3s1/2  1/2  -1   3      -3.36997706        21222.248     1.000
                                                     -0.190     0.000

   2   3p3/2 -3/2  -2  14      -1.63898077        -2966.648    -1.000
   2   3p3/2 -1/2  -2   4      -1.63863983        -1006.873    -0.314
   2   3p1/2 -1/2   1   5      -1.68641453        -5169.546     0.314
   2   3p3/2  1/2  -2   3      -1.63830370          971.942     0.352
   2   3p1/2  1/2   1   3      -1.68675100         5204.512    -0.352
   2   3p3/2  3/2  -2   3      -1.63797217         2966.603     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.672
                                      (S)             1.685
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000884

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03266833     -2023734.234    -0.991
   3   1s1/2  1/2  -1   2    -392.03265230      2023734.430     0.991
                                                      0.196    -0.000

   3   2s1/2 -1/2  -1   7     -42.98796948      -180155.967    -0.998
   3   2s1/2  1/2  -1   3     -42.98672155       180162.793     0.998
                                                      6.826    -0.000

   3   2p3/2 -3/2  -2   9     -35.59197784       -30275.839    -0.998
   3   2p3/2 -1/2  -2   3     -35.59164875       -10108.211    -0.331
   3   2p1/2 -1/2   1   5     -36.11162260       -52998.544     0.330
   3   2p3/2  1/2  -2   3     -35.59132007        10076.155     0.334
   3   2p1/2  1/2   1   3     -36.11194452        53029.430    -0.333
   3   2p3/2  3/2  -2   3     -35.59099180        30276.993     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93530671       -25389.932    -1.000
   3   3s1/2  1/2  -1   3      -3.93205232        25387.864     1.000
                                                     -2.068     0.000

   3   3p3/2 -3/2  -2  14      -2.01766010        -3599.663    -1.000
   3   3p3/2 -1/2  -2   4      -2.01655919        -1256.367    -0.286
   3   3p1/2 -1/2   1   5      -2.07700256        -6265.669     0.286
   3   3p3/2  1/2  -2   4      -2.01549708         1151.195     0.378
   3   3p1/2  1/2   1   4      -2.07806768         6371.305    -0.378
   3   3p3/2  3/2  -2   3      -2.01446995         3599.187     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.927
                                      (S)             4.954
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001012

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20688410     -2312161.265    -0.990
   4   1s1/2  1/2  -1   2    -430.20686620      2312161.222     0.990
                                                     -0.043     0.000

   4   2s1/2 -1/2  -1   7     -48.05072163      -209113.468    -0.998
   4   2s1/2  1/2  -1   3     -48.05126742       209110.260     0.998
                                                     -3.209     0.000

   4   2p3/2 -3/2  -2   9     -40.10556001       -35187.403    -0.998
   4   2p3/2 -1/2  -2   3     -40.10569973       -11722.544    -0.333
   4   2p1/2 -1/2   1   5     -40.73944272       -61890.368     0.332
   4   2p3/2  1/2  -2   3     -40.10583952        11735.556     0.332
   4   2p1/2  1/2   1   3     -40.73930629        61877.905    -0.331
   4   2p3/2  3/2  -2   3     -40.10597936        35186.861     0.998
                                                      0.008     0.000

   4   3s1/2 -1/2  -1  11      -4.48905289       -29939.858    -1.000
   4   3s1/2  1/2  -1   3      -4.49028279        29941.811     1.000
                                                      1.953    -0.000

   4   3p3/2 -3/2  -2  14      -2.38206287        -4284.402    -1.000
   4   3p3/2 -1/2  -2   4      -2.38244987        -1410.176    -0.347
   4   3p1/2 -1/2   1   5      -2.45956231        -7580.959     0.347
   4   3p3/2  1/2  -2   3      -2.38284083         1447.066     0.319
   4   3p1/2  1/2   1   3      -2.45916855         7543.618    -0.319
   4   3p3/2  3/2  -2   3      -2.38323586         4284.851     1.000
                                                     -0.002    -0.000

  ---------------------------------------------------------
                                                     -1.293
                                      (S)            -1.299
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000068

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41119735      -345275.455    -0.997
   5   1s1/2  1/2  -1   2    -109.41118030       345275.503     0.997
                                                      0.048    -0.000

   5   2s1/2 -1/2  -1  12      -6.76861092       -23350.146    -1.000
   5   2s1/2  1/2  -1   3      -6.76858784        23350.164     1.000
                                                      0.017    -0.000

   5   2p3/2 -3/2  -2  18      -3.97952909        -3547.008    -1.000
   5   2p3/2 -1/2  -2   4      -3.97951940        -1183.226    -0.332
   5   2p1/2 -1/2   1   5      -4.01186280        -6009.561     0.332
   5   2p3/2  1/2  -2   3      -3.97950972         1181.451     0.334
   5   2p1/2  1/2   1   3      -4.01187246         6011.329    -0.334
   5   2p3/2  3/2  -2   3      -3.97950004         3547.017     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.066
                                      (S)             0.066
  *********************************************************


          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    -355.64758738     -1761354.407    -0.992
   6   1s1/2  1/2  -1   2    -355.64757761      1761354.467     0.992
                                                      0.060    -0.000

   6   2s1/2 -1/2  -1   8     -38.15999743      -154128.650    -0.999
   6   2s1/2  1/2  -1   3     -38.15971103       154130.180     0.999
                                                      1.530    -0.000

   6   2p3/2 -3/2  -2  10     -31.29264179       -25845.926    -0.998
   6   2p3/2 -1/2  -2   3     -31.29256504        -8619.282    -0.332
   6   2p1/2 -1/2   1   5     -31.71548144       -45063.559     0.331
   6   2p3/2  1/2  -2   3     -31.29248831         8611.428     0.333
   6   2p1/2  1/2   1   3     -31.71555674        45071.153    -0.332
   6   2p3/2  3/2  -2   3     -31.29241161        25846.185     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.39146355       -21255.963    -1.000
   6   3s1/2  1/2  -1   3      -3.39060782        21255.840     1.000
                                                     -0.123     0.000

   6   3p3/2 -3/2  -2  14      -1.65770410        -2974.395    -1.000
   6   3p3/2 -1/2  -2   4      -1.65741595        -1006.623    -0.317
   6   3p1/2 -1/2   1   5      -1.70539765        -5185.616     0.317
   6   3p3/2  1/2  -2   3      -1.65713121          977.061     0.349
   6   3p1/2  1/2   1   3      -1.70568258         5215.192    -0.349
   6   3p3/2  3/2  -2   3      -1.65684978         2974.373     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.457
                                      (S)             1.467
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000710

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05544243     -2023734.325    -0.991
   7   1s1/2  1/2  -1   2    -392.05543309      2023734.490     0.991
                                                      0.165    -0.000

   7   2s1/2 -1/2  -1   7     -43.01139622      -180156.209    -0.998
   7   2s1/2  1/2  -1   3     -43.01034902       180161.971     0.998
                                                      5.762    -0.000

   7   2p3/2 -3/2  -2   9     -35.61533027       -30275.717    -0.998
   7   2p3/2 -1/2  -2   3     -35.61505463       -10105.526    -0.331
   7   2p1/2 -1/2   1   5     -36.13507655       -53000.682     0.330
   7   2p3/2  1/2  -2   3     -35.61477928        10078.672     0.334
   7   2p1/2  1/2   1   3     -36.13534620        53026.550    -0.333
   7   2p3/2  3/2  -2   3     -35.61450421        30276.691     0.998
                                                     -0.013    -0.000

   7   3s1/2 -1/2  -1  10      -3.95477746       -25414.874    -1.000
   7   3s1/2  1/2  -1   3      -3.95205398        25413.051     1.000
                                                     -1.823     0.000

   7   3p3/2 -3/2  -2  14      -2.03592609        -3605.758    -1.000
   7   3p3/2 -1/2  -2   4      -2.03501047        -1248.579    -0.294
   7   3p1/2 -1/2   1   5      -2.09573108        -6285.943     0.294
   7   3p3/2  1/2  -2   4      -2.03412173         1160.669     0.371
   7   3p1/2  1/2   1   4      -2.09662242         6374.258    -0.371
   7   3p3/2  3/2  -2   3      -2.03325764         3605.345     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      4.083
                                      (S)             4.104
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000727

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22107682     -2312164.376    -0.990
   8   1s1/2  1/2  -1   2    -430.22110197      2312163.253     0.990
                                                     -1.124     0.000

   8   2s1/2 -1/2  -1   7     -48.06093486      -209132.164    -0.998
   8   2s1/2  1/2  -1   3     -48.06790799       209093.247     0.998
                                                    -38.917     0.000

   8   2p3/2 -3/2  -2   9     -40.11651400       -35190.653    -0.998
   8   2p3/2 -1/2  -2   4     -40.11832337       -11645.477    -0.340
   8   2p1/2 -1/2   1   5     -40.75375287       -61964.870     0.339
   8   2p3/2  1/2  -2   3     -40.12014286        11814.914     0.325
   8   2p1/2  1/2   1   3     -40.75197378        61802.104    -0.324
   8   2p3/2  3/2  -2   3     -40.12197265        35184.082     0.998
                                                      0.099     0.000

   8   3s1/2 -1/2  -1  11      -4.49373136       -29944.215    -1.000
   8   3s1/2  1/2  -1   3      -4.51005573        29961.505     1.000
                                                     17.290    -0.000

   8   3p3/2 -3/2  -2  13      -2.38630147        -4285.950    -1.000
   8   3p3/2 -1/2  -2   4      -2.39090772        -1249.655    -0.497
   8   3p1/2 -1/2   1   5      -2.47434363        -7749.836     0.497
   8   3p3/2  1/2  -2   4      -2.39609309         1755.983     0.133
   8   3p1/2  1/2   1   4      -2.46913338         7239.599    -0.133
   8   3p3/2  3/2  -2   3      -2.40215277         4289.860     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -22.651
                                      (S)           -22.750
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001486


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324638828
                  INT       -0.0324638828     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001892979
                  INT       -0.0001892979     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030731
                  INT        0.0000030731     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241954522
                  INT       -0.0241954522     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008225044
                  INT       -0.0008225044     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000961237
                  INT       -0.0000961237     RAT   1.0000000000
 IT   3  charge   DNS        0.0009807268
                  INT        0.0009807268     RAT   1.0000000000
 IT   3  spin     DNS       -0.0028494471
                  INT       -0.0028494471     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000353077
                  INT        0.0000353077     RAT   1.0000000000
 IT   4  charge   DNS        0.0151903789
                  INT        0.0151903789     RAT   1.0000000000
 IT   4  spin     DNS       -0.0026185581
                  INT       -0.0026185581     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000297565
                  INT        0.0000297565     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329358468
                  INT       -0.0329358468     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001965033
                  INT       -0.0001965033     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000045257
                  INT       -0.0000045257     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499700268
                  INT       -0.0499700268     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010229737
                  INT       -0.0010229737     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000062827
                  INT       -0.0000062827     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435672210
                  INT       -0.0435672210     RAT   1.0000000000
 IT   7  spin     DNS       -0.0012690152
                  INT       -0.0012690152     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000134788
                  INT       -0.0000134788     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275268142
                  INT       -0.0275268142     RAT   1.0000000000
 IT   8  spin     DNS        0.0046283098
                  INT        0.0046283098     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003228897
                  INT       -0.0003228897     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0004225298
 <SCF>:     TOTDOSEF    30.2983471324  TOTDOSEFX   30.2983471324

 <CHRDNS>:  TOTNOS       9.0004225298  DQ           0.0004225298
 <CHRDNS>:  TOTDOS      30.2983471324  TOTDOSX     30.2983471324


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00042253 els.
 E_F CORRECTION     -0.00001395
 NEW FERMI ENERGY    0.69921167


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1284   1.0519    0.0016  -0.0005  -0.00000  0.00000    -1.32 s      0.06
  p    1.5618   1.5346    0.0089  -0.0020   0.00057 -0.00000     0.01 ns     0.00
  d    1.4780   0.3218    0.0177   0.0004  -0.00179 -0.00003    -0.00 cor    0.06
  f    0.3698   0.0596    0.0029   0.0004  -0.00046  0.00000   -0.01
 sum   3.5379   2.9681    0.0311  -0.0017  -0.00168 -0.00003    -1.32 v+c   -1.26
 E_band         1.28635744 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0009  -0.0007  -0.00000  0.00000    -3.48 s      1.69
  p    2.6633   0.6620   -0.0344  -0.0013   0.00049 -0.00003    -0.03 ns    -0.01
  d   17.3157   2.6043   -0.4576  -0.0148   0.02743 -0.00030    -0.02 cor    1.67
  f    0.3788   0.0666    0.0029   0.0003  -0.00039  0.00001   -0.00
 sum  20.5236   3.8966   -0.4883  -0.0165   0.02753 -0.00032    -3.54 v+c   -1.86
 E_band         2.21877673 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1608   0.6065    0.0011  -0.0011  -0.00000  0.00000    -5.61 s      4.95
  p    2.4772   0.7279   -0.0242  -0.0021   0.00057 -0.00002    -0.01 ns    -0.03
  d   17.8015   3.5919   -0.1727  -0.0469   0.01386  0.00059     0.33 cor    4.93
  f    0.3653   0.0633    0.0027   0.0003  -0.00040  0.00001   -0.00
 sum  20.8048   4.9896   -0.1931  -0.0497   0.01403  0.00058    -5.29 v+c   -0.37
 E_band         2.86834035 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1603   0.6397    0.0010  -0.0004  -0.00000  0.00000    -1.79 s     -1.30
  p    2.4107   0.7691   -0.0230  -0.0011   0.00063 -0.00003    -0.02 ns     0.01
  d   16.2876   4.5987   -0.0933  -0.0069   0.01610  0.00000     0.03 cor   -1.29
  f    0.3522   0.0605    0.0029   0.0003  -0.00038  0.00001   -0.00
 sum  19.2108   6.0680   -0.1124  -0.0081   0.01635 -0.00002    -1.78 v+c   -3.07
 E_band         3.50215831 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0050  -0.0000  -0.00000 -0.00000     0.12 s      0.07
  p    1.4928   1.5393    0.0097  -0.0013   0.00001  0.00001     0.01 ns     0.00
  d    1.9200   0.3695   -0.0185  -0.0009  -0.00045 -0.00004     0.01 cor    0.07
  f    0.3391   0.0626   -0.0030  -0.0002  -0.00023 -0.00000    0.00
 sum   3.9911   3.0118   -0.0068  -0.0025  -0.00067 -0.00004     0.14 v+c    0.21
 E_band         1.26499824 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0037  -0.0005  -0.00000  0.00000    -2.16 s      1.47
  p    2.0723   0.7246   -0.0091  -0.0016   0.00002  0.00000     0.02 ns    -0.01
  d   11.9375   2.5906    0.0944  -0.0102  -0.00219  0.00002     0.03 cor    1.46
  f    0.3701   0.0687   -0.0030  -0.0003  -0.00024 -0.00001    0.00
 sum  14.5969   3.9359    0.0861  -0.0125  -0.00242  0.00002    -2.11 v+c   -0.65
 E_band         2.16208457 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0039  -0.0007  -0.00000  0.00000    -3.63 s      4.10
  p    1.9754   0.7830   -0.0049  -0.0021  -0.00001  0.00001     0.03 ns    -0.02
  d   16.7965   3.5853    0.1973  -0.0293  -0.00684  0.00033     0.19 cor    4.08
  f    0.3553   0.0657   -0.0030  -0.0003  -0.00024 -0.00001    0.00
 sum  19.3464   5.0266    0.1933  -0.0324  -0.00708  0.00034    -3.40 v+c    0.68
 E_band         2.80469974 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0037   0.0020  -0.00000 -0.00000    12.01 s    -22.75
  p    1.9605   0.8148   -0.0092   0.0021   0.00009 -0.00002    -0.05 ns     0.10
  d   21.2317   4.6078    0.4175   0.2152   0.08189 -0.00304    -2.07 cor  -22.65
  f    0.3412   0.0627   -0.0025  -0.0001  -0.00022 -0.00000    0.00
 sum  23.7583   6.1068    0.4094   0.2191   0.08176 -0.00306     9.89 v+c  -12.76
 E_band         3.45515770 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2983   9.0000             0.0212           -0.00053
 E_band         4.88402290 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968054424312635     
 <SCF>:   QEL    21.896584360912431     
 <SCF>:   QEL    22.989624164563569     
 <SCF>:   QEL    24.068026731865629     
 <SCF>:   QEL    13.011817730278484     
 <SCF>:   QEL    21.935869645341388     
 <SCF>:   QEL    23.026647387617885     
 <SCF>:   QEL    24.106808944469879     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195   0.00000    1  -0.00721   0.00505
       2   721  22  21.89658  -0.10342  -0.00000    1  -0.00721   0.00505
       3   721  23  22.98962  -0.01038   0.00000    1  -0.00721   0.00505
       4   721  24  24.06803   0.06803   0.00000    1  -0.00721   0.00505
       5   721  13  13.01182   0.01182   0.00000    2   0.00721  -0.00505
       6   721  22  21.93587  -0.06413   0.00000    2   0.00721  -0.00505
       7   721  23  23.02665   0.02665   0.00000    2   0.00721  -0.00505
       8   721  24  24.10681   0.10681  -0.00000    2   0.00721  -0.00505

     total energy       -3090.30210285

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750881
 *******************************************************************************

     rms-error for type  1:  V =  7.5641D-04     B =  5.9046D-04
     rms-error for type  2:  V =  3.0986D-03     B =  1.0599D-03
     rms-error for type  3:  V =  1.4490D-03     B =  1.1733D-03
     rms-error for type  4:  V =  2.8406D-03     B =  2.4457D-03
     rms-error for type  5:  V =  1.7624D-03     B =  3.0327D-04
     rms-error for type  6:  V =  7.6937D-04     B =  1.3971D-03
     rms-error for type  7:  V =  2.4473D-04     B =  2.6574D-03
     rms-error for type  8:  V =  4.4237D-04     B =  1.5025D-03
     iter.  29     average:  V =  3.0986D-03     B =  2.6574D-03

     execution time for last iteration        13.680 sec


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


 *******************************************************************************
  29 ERR 0.310E-02 0.266E-02 EF  0.69921 -0.00001 D  30.298 M   0.0212  -0.0005
     ETOT      -3090.30210285    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388410     2     2    core     -
          Al     1  13   2  s  1/2      -6.751619     2     4    core     -
          Al     1  13   2  p  1/2      -3.994699
          Al     1  13   2  p  3/2      -3.962375     6    10    core     -

          Ti     2  22   1  s  1/2    -355.623591     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133541     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689466
          Ti     2  22   2  p  3/2     -31.266461     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370486     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686575
          Ti     2  22   3  p  3/2      -1.638473     6    18    core     -

          V      3  23   1  s  1/2    -392.032991     2     2    core     -
          V      3  23   2  s  1/2     -42.987523     2     4    core     -
          V      3  23   2  p  1/2     -36.111981
          V      3  23   2  p  3/2     -35.591681     6    10    core     -
          V      3  23   3  s  1/2      -3.933677     2    12    core     -
          V      3  23   3  p  1/2      -2.077492
          V      3  23   3  p  3/2      -2.016058     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207212     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051153     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739557
          Cr     4  24   2  p  3/2     -40.105951     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489646     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459342
          Cr     4  24   3  p  3/2      -2.382629     6    18    core     -

          Al     5  13   1  s  1/2    -109.411223     2     2    core     -
          Al     5  13   2  s  1/2      -6.768537     2     4    core     -
          Al     5  13   2  p  1/2      -4.011812
          Al     5  13   2  p  3/2      -3.979459     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647860     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159983     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715666
          Ti     6  22   2  p  3/2     -31.292673     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391038     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705538
          Ti     6  22   3  p  3/2      -1.657278     6    18    core     -

          V      7  23   1  s  1/2    -392.055686     2     2    core     -
          V      7  23   2  s  1/2     -43.010990     2     4    core     -
          V      7  23   2  p  1/2     -36.135345
          V      7  23   2  p  3/2     -35.615050     6    10    core     -
          V      7  23   3  s  1/2      -3.953413     2    12    core     -
          V      7  23   3  p  1/2      -2.096147
          V      7  23   3  p  3/2      -2.034588     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221455     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064603     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753060
          Cr     8  24   2  p  3/2     -40.119448     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501887     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471006
          Cr     8  24   3  p  3/2      -2.394221     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38842096      -345272.065    -0.997
   1   1s1/2  1/2  -1   2    -109.38839805       345272.110     0.997
                                                      0.045    -0.000

   1   2s1/2 -1/2  -1  12      -6.75163253       -23337.683    -1.000
   1   2s1/2  1/2  -1   3      -6.75160533        23337.684     1.000
                                                      0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96239156        -3544.029    -1.000
   1   2p3/2 -1/2  -2   4      -3.96238036        -1182.372    -0.332
   1   2p1/2 -1/2   1   5      -3.99469302        -6004.422     0.332
   1   2p3/2  1/2  -2   3      -3.96236916         1180.319     0.334
   1   2p1/2  1/2   1   3      -3.99470421         6006.471    -0.334
   1   2p3/2  3/2  -2   3      -3.96235798         3544.034     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    -355.62359720     -1761356.399    -0.992
   2   1s1/2  1/2  -1   2    -355.62358567      1761356.463     0.992
                                                      0.064    -0.000

   2   2s1/2 -1/2  -1   8     -38.13370733      -154130.228    -0.999
   2   2s1/2  1/2  -1   3     -38.13337425       154132.000     0.999
                                                      1.772    -0.000

   2   2p3/2 -3/2  -2  10     -31.26659453       -25846.584    -0.998
   2   2p3/2 -1/2  -2   3     -31.26650528        -8620.149    -0.332
   2   2p1/2 -1/2   1   5     -31.68942262       -45064.143     0.331
   2   2p3/2  1/2  -2   3     -31.26641606         8611.015     0.333
   2   2p1/2  1/2   1   3     -31.68951017        45072.973    -0.332
   2   2p3/2  3/2  -2   3     -31.26632688        25846.883     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37097997       -21222.716    -1.000
   2   3s1/2  1/2  -1   3      -3.36999233        21222.528     1.000
                                                     -0.188     0.000

   2   3p3/2 -3/2  -2  14      -1.63896355        -2966.702    -1.000
   2   3p3/2 -1/2  -2   4      -1.63863180        -1006.398    -0.315
   2   3p1/2 -1/2   1   5      -1.68641585        -5170.133     0.315
   2   3p3/2  1/2  -2   3      -1.63830460          972.397     0.351
   2   3p1/2  1/2   1   3      -1.68674338         5204.169    -0.351
   2   3p3/2  3/2  -2   3      -1.63798177         2966.657     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.635
                                      (S)             1.648
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000862

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03299748     -2023734.414    -0.991
   3   1s1/2  1/2  -1   2    -392.03298375      2023734.612     0.991
                                                      0.198    -0.000

   3   2s1/2 -1/2  -1   7     -42.98814924      -180156.314    -0.998
   3   2s1/2  1/2  -1   3     -42.98689607       180163.184     0.998
                                                      6.870    -0.000

   3   2p3/2 -3/2  -2   9     -35.59217584       -30275.915    -0.998
   3   2p3/2 -1/2  -2   3     -35.59184561       -10108.293    -0.331
   3   2p1/2 -1/2   1   5     -36.11181986       -52998.629     0.330
   3   2p3/2  1/2  -2   3     -35.59151579        10076.127     0.334
   3   2p1/2  1/2   1   3     -36.11214287        53029.619    -0.333
   3   2p3/2  3/2  -2   3     -35.59118638        30277.076     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93531121       -25390.226    -1.000
   3   3s1/2  1/2  -1   3      -3.93204317        25388.126     1.000
                                                     -2.099     0.000

   3   3p3/2 -3/2  -2  14      -2.01765955        -3599.720    -1.000
   3   3p3/2 -1/2  -2   4      -2.01655422        -1256.620    -0.286
   3   3p1/2 -1/2   1   5      -2.07699498        -6265.524     0.285
   3   3p3/2  1/2  -2   4      -2.01548801         1151.039     0.378
   3   3p1/2  1/2   1   4      -2.07806426         6371.576    -0.378
   3   3p3/2  3/2  -2   3      -2.01445704         3599.237     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.942
                                      (S)             4.969
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001010

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20722104     -2312161.414    -0.990
   4   1s1/2  1/2  -1   2    -430.20720268      2312161.528     0.990
                                                      0.114    -0.000

   4   2s1/2 -1/2  -1   7     -48.05137598      -209111.134    -0.998
   4   2s1/2  1/2  -1   3     -48.05092934       209113.493     0.998
                                                      2.360    -0.000

   4   2p3/2 -3/2  -2   9     -40.10612878       -35187.029    -0.998
   4   2p3/2 -1/2  -2   3     -40.10600995       -11734.613    -0.332
   4   2p1/2 -1/2   1   5     -40.73949913       -61878.975     0.331
   4   2p3/2  1/2  -2   3     -40.10589116        11723.548     0.333
   4   2p1/2  1/2   1   3     -40.73961549        61889.635    -0.332
   4   2p3/2  3/2  -2   3     -40.10577242        35187.427     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49019387       -29941.247    -1.000
   4   3s1/2  1/2  -1   3      -4.48909776        29940.700     1.000
                                                     -0.547     0.000

   4   3p3/2 -3/2  -2  14      -2.38317146        -4284.704    -1.000
   4   3p3/2 -1/2  -2   4      -2.38280651        -1445.605    -0.321
   4   3p1/2 -1/2   1   5      -2.45916391        -7545.292     0.320
   4   3p3/2  1/2  -2   3      -2.38244503         1411.531     0.346
   4   3p1/2  1/2   1   3      -2.45952618         7579.479    -0.345
   4   3p3/2  3/2  -2   3      -2.38208691         4284.588     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.918
                                      (S)             1.927
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000191

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41122685      -345275.536    -0.997
   5   1s1/2  1/2  -1   2    -109.41122007       345275.571     0.997
                                                      0.035    -0.000

   5   2s1/2 -1/2  -1  12      -6.76854230       -23350.168    -1.000
   5   2s1/2  1/2  -1   3      -6.76853102        23350.188     1.000
                                                      0.020    -0.000

   5   2p3/2 -3/2  -2  18      -3.97946605        -3547.019    -1.000
   5   2p3/2 -1/2  -2   3      -3.97946109        -1182.796    -0.333
   5   2p1/2 -1/2   1   5      -4.01180931        -6010.011     0.333
   5   2p3/2  1/2  -2   3      -3.97945613         1181.887     0.334
   5   2p1/2  1/2   1   3      -4.01181425         6010.914    -0.333
   5   2p3/2  3/2  -2   3      -3.97945117         3547.026     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64786468     -1761354.586    -0.992
   6   1s1/2  1/2  -1   2    -355.64785596      1761354.646     0.992
                                                      0.060    -0.000

   6   2s1/2 -1/2  -1   8     -38.16009905      -154129.104    -0.999
   6   2s1/2  1/2  -1   3     -38.15986681       154130.345     0.999
                                                      1.240    -0.000

   6   2p3/2 -3/2  -2  10     -31.29276639       -25846.020    -0.998
   6   2p3/2 -1/2  -2   3     -31.29270398        -8618.571    -0.332
   6   2p1/2 -1/2   1   5     -31.71563582       -45064.389     0.332
   6   2p3/2  1/2  -2   3     -31.29264158         8612.183     0.333
   6   2p1/2  1/2   1   3     -31.71569706        45070.565    -0.332
   6   2p3/2  3/2  -2   3     -31.29257920        25846.229     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.39138756       -21256.077    -1.000
   6   3s1/2  1/2  -1   3      -3.39068934        21255.993     1.000
                                                     -0.085     0.000

   6   3p3/2 -3/2  -2  14      -1.65762716        -2974.415    -1.000
   6   3p3/2 -1/2  -2   4      -1.65739201        -1003.811    -0.320
   6   3p1/2 -1/2   1   5      -1.70542382        -5188.485     0.320
   6   3p3/2  1/2  -2   3      -1.65715914          979.637     0.346
   6   3p1/2  1/2   1   3      -1.70565681         5212.664    -0.346
   6   3p3/2  3/2  -2   3      -1.65692848         2974.404     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.207
                                      (S)             1.216
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000612

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05568889     -2023734.493    -0.991
   7   1s1/2  1/2  -1   2    -392.05568247      2023734.643     0.991
                                                      0.150    -0.000

   7   2s1/2 -1/2  -1   7     -43.01145985      -180156.788    -0.998
   7   2s1/2  1/2  -1   3     -43.01051984       180161.979     0.998
                                                      5.190    -0.000

   7   2p3/2 -3/2  -2   9     -35.61542079       -30275.830    -0.998
   7   2p3/2 -1/2  -2   3     -35.61517360       -10104.157    -0.331
   7   2p1/2 -1/2   1   5     -36.13522475       -53002.136     0.331
   7   2p3/2  1/2  -2   3     -35.61492663        10080.072     0.334
   7   2p1/2  1/2   1   3     -36.13546657        53025.333    -0.333
   7   2p3/2  3/2  -2   3     -35.61467989        30276.707     0.998
                                                     -0.011    -0.000

   7   3s1/2 -1/2  -1  10      -3.95463557       -25414.927    -1.000
   7   3s1/2  1/2  -1   3      -3.95218950        25413.265     1.000
                                                     -1.662     0.000

   7   3p3/2 -3/2  -2  14      -2.03578570        -3605.764    -1.000
   7   3p3/2 -1/2  -2   4      -2.03496591        -1243.561    -0.298
   7   3p1/2 -1/2   1   5      -2.09576765        -6291.031     0.298
   7   3p3/2  1/2  -2   4      -2.03416771         1164.631     0.367
   7   3p1/2  1/2   1   4      -2.09656821         6370.329    -0.367
   7   3p3/2  3/2  -2   3      -2.03338947         3605.389     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.660
                                      (S)             3.679
  *********************************************************


          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    -430.22144227     -2312164.567    -0.990
   8   1s1/2  1/2  -1   2    -430.22146815      2312163.534     0.990
                                                     -1.033     0.000

   8   2s1/2 -1/2  -1   7     -48.06140321      -209131.015    -0.998
   8   2s1/2  1/2  -1   3     -48.06780306       209095.317     0.998
                                                    -35.697     0.000

   8   2p3/2 -3/2  -2   9     -40.11694303       -35190.480    -0.998
   8   2p3/2 -1/2  -2   4     -40.11860472       -11652.292    -0.340
   8   2p1/2 -1/2   1   5     -40.75388538       -61958.535     0.339
   8   2p3/2  1/2  -2   3     -40.12027495        11807.827     0.326
   8   2p1/2  1/2   1   3     -40.75225221        61809.119    -0.325
   8   2p3/2  3/2  -2   3     -40.12195384        35184.452     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49439580       -29945.108    -1.000
   8   3s1/2  1/2  -1   3      -4.50937769        29960.962     1.000
                                                     15.854    -0.000

   8   3p3/2 -3/2  -2  13      -2.38694715        -4286.141    -1.000
   8   3p3/2 -1/2  -2   4      -2.39122203        -1259.665    -0.485
   8   3p1/2 -1/2   1   5      -2.47401677        -7739.724     0.485
   8   3p3/2  1/2  -2   4      -2.39599498         1723.257     0.150
   8   3p1/2  1/2   1   4      -2.46922100         7272.547    -0.150
   8   3p3/2  3/2  -2   3      -2.40149503         4289.726     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -20.785
                                      (S)           -20.876
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001368


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324595173
                  INT       -0.0324595173     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001499683
                  INT       -0.0001499683     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000025935
                  INT        0.0000025935     RAT   1.0000000000
 IT   2  charge   DNS       -0.0242004255
                  INT       -0.0242004255     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008282757
                  INT       -0.0008282757     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000776841
                  INT       -0.0000776841     RAT   1.0000000000
 IT   3  charge   DNS        0.0009999806
                  INT        0.0009999806     RAT   1.0000000000
 IT   3  spin     DNS       -0.0028157578
                  INT       -0.0028157578     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000469150
                  INT        0.0000469150     RAT   1.0000000000
 IT   4  charge   DNS        0.0152076163
                  INT        0.0152076163     RAT   1.0000000000
 IT   4  spin     DNS       -0.0026146988
                  INT       -0.0026146988     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000178887
                  INT        0.0000178887     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329317289
                  INT       -0.0329317289     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001748451
                  INT       -0.0001748451     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000032208
                  INT       -0.0000032208     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499681035
                  INT       -0.0499681035     RAT   1.0000000000
 IT   6  spin     DNS       -0.0008599321
                  INT       -0.0008599321     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000015915
                  INT        0.0000015915     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435634002
                  INT       -0.0435634002     RAT   1.0000000000
 IT   7  spin     DNS       -0.0008907671
                  INT       -0.0008907671     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000140709
                  INT       -0.0000140709     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275263539
                  INT       -0.0275263539     RAT   1.0000000000
 IT   8  spin     DNS        0.0047229794
                  INT        0.0047229794     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0003025166
                  INT       -0.0003025166     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9996593239
 <SCF>:     TOTDOSEF    30.3002629425  TOTDOSEFX   30.3002629425

 <CHRDNS>:  TOTNOS       8.9996593239  DQ          -0.0003406761
 <CHRDNS>:  TOTDOS      30.3002629425  TOTDOSX     30.3002629425


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00034068 els.
 E_F CORRECTION      0.00001124
 NEW FERMI ENERGY    0.69922291


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1284   1.0519    0.0015  -0.0004  -0.00000  0.00000    -1.09 s      0.05
  p    1.5622   1.5346    0.0126  -0.0015   0.00050 -0.00001     0.01 ns     0.00
  d    1.4776   0.3218    0.0190   0.0004  -0.00153 -0.00002    -0.00 cor    0.05
  f    0.3698   0.0596    0.0036   0.0004  -0.00040  0.00000   -0.01
 sum   3.5380   2.9680    0.0368  -0.0011  -0.00143 -0.00003    -1.09 v+c   -1.05
 E_band         1.28636809 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0011  -0.0006  -0.00000  0.00000    -2.98 s      1.65
  p    2.6643   0.6620   -0.0221  -0.0012   0.00039 -0.00003    -0.03 ns    -0.01
  d   17.3230   2.6043   -0.4488  -0.0140   0.02631 -0.00023    -0.01 cor    1.64
  f    0.3788   0.0666    0.0035   0.0003  -0.00034  0.00001   -0.00
 sum  20.5319   3.8966   -0.4663  -0.0155   0.02636 -0.00025    -3.01 v+c   -1.38
 E_band         2.21882008 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1608   0.6065    0.0012  -0.0010  -0.00000  0.00000    -5.14 s      4.97
  p    2.4782   0.7279   -0.0129  -0.0020   0.00046 -0.00002    -0.00 ns    -0.03
  d   17.8082   3.5919   -0.1587  -0.0460   0.01052  0.00064     0.34 cor    4.94
  f    0.3653   0.0633    0.0034   0.0003  -0.00035  0.00001   -0.00
 sum  20.8125   4.9896   -0.1669  -0.0487   0.01063  0.00063    -4.81 v+c    0.13
 E_band         2.86838702 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1603   0.6397    0.0012  -0.0006  -0.00000  0.00000    -3.22 s      1.93
  p    2.4114   0.7692   -0.0110  -0.0015   0.00050 -0.00002    -0.01 ns    -0.01
  d   16.2817   4.5987    0.0367  -0.0301   0.00447  0.00024     0.22 cor    1.92
  f    0.3522   0.0605    0.0034   0.0003  -0.00033  0.00001   -0.00
 sum  19.2056   6.0681    0.0303  -0.0319   0.00464  0.00022    -3.01 v+c   -1.09
 E_band         3.50222478 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0049   0.0001  -0.00000 -0.00000     0.57 s      0.06
  p    1.4931   1.5393    0.0129  -0.0009  -0.00006  0.00001     0.01 ns     0.00
  d    1.9202   0.3695   -0.0138  -0.0011   0.00010 -0.00003     0.01 cor    0.06
  f    0.3392   0.0626   -0.0020  -0.0003  -0.00011 -0.00000    0.00
 sum   3.9916   3.0119    0.0020  -0.0021  -0.00008 -0.00002     0.59 v+c    0.65
 E_band         1.26505189 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0040  -0.0004  -0.00000  0.00000    -1.57 s      1.22
  p    2.0731   0.7246    0.0004  -0.0015  -0.00008  0.00001     0.02 ns    -0.01
  d   11.9383   2.5906    0.1348  -0.0078  -0.00399  0.00007     0.04 cor    1.21
  f    0.3701   0.0687   -0.0018  -0.0003  -0.00012 -0.00001    0.00
 sum  14.5985   3.9359    0.1374  -0.0100  -0.00420  0.00007    -1.50 v+c   -0.30
 E_band         2.16213336 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0042  -0.0006  -0.00000  0.00000    -2.88 s      3.68
  p    1.9762   0.7830    0.0037  -0.0019  -0.00011  0.00001     0.03 ns    -0.02
  d   16.7980   3.5853    0.2351  -0.0238  -0.00850  0.00030     0.16 cor    3.66
  f    0.3553   0.0657   -0.0019  -0.0003  -0.00012 -0.00001    0.00
 sum  19.3487   5.0266    0.2411  -0.0266  -0.00872  0.00030    -2.68 v+c    0.98
 E_band         2.80474343 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0040   0.0019  -0.00000 -0.00000    11.45 s    -20.88
  p    1.9611   0.8149   -0.0004   0.0019  -0.00002 -0.00002    -0.05 ns     0.09
  d   21.2290   4.6077    0.4130   0.2013   0.07516 -0.00280    -1.92 cor  -20.78
  f    0.3412   0.0627   -0.0015  -0.0002  -0.00011 -0.00000    0.00
 sum  23.7563   6.1068    0.4152   0.2049   0.07502 -0.00282     9.49 v+c  -11.29
 E_band         3.45529539 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.3003   9.0000             0.0148           -0.00038
 E_band         4.88412754 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.967977726378374     
 <SCF>:   QEL    21.896556966790452     
 <SCF>:   QEL    22.989582460712036     
 <SCF>:   QEL    24.068133170965183     
 <SCF>:   QEL    13.011891287959832     
 <SCF>:   QEL    21.935886625620178     
 <SCF>:   QEL    23.026638897735737     
 <SCF>:   QEL    24.106832630321989     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96798  -0.03202   0.00000    1  -0.00722   0.00506
       2   721  22  21.89656  -0.10344  -0.00000    1  -0.00722   0.00506
       3   721  23  22.98958  -0.01042   0.00000    1  -0.00722   0.00506
       4   721  24  24.06813   0.06813  -0.00000    1  -0.00722   0.00506
       5   721  13  13.01189   0.01189   0.00000    2   0.00722  -0.00506
       6   721  22  21.93589  -0.06411   0.00000    2   0.00722  -0.00506
       7   721  23  23.02664   0.02664   0.00000    2   0.00722  -0.00506
       8   721  24  24.10683   0.10683  -0.00000    2   0.00722  -0.00506

     total energy       -3090.30210690

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  1.0960D-03     B =  5.4549D-04
     rms-error for type  2:  V =  2.4851D-03     B =  1.2904D-03
     rms-error for type  3:  V =  9.0789D-04     B =  1.4239D-03
     rms-error for type  4:  V =  1.1532D-03     B =  1.2621D-03
     rms-error for type  5:  V =  1.3161D-03     B =  2.8711D-04
     rms-error for type  6:  V =  6.6657D-04     B =  1.4285D-03
     rms-error for type  7:  V =  4.4414D-04     B =  2.9259D-03
     rms-error for type  8:  V =  4.3797D-04     B =  8.6704D-04
     iter.  30     average:  V =  2.4851D-03     B =  2.9259D-03

     execution time for last iteration        13.683 sec


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


 *******************************************************************************
  30 ERR 0.249E-02 0.293E-02 EF  0.69922  0.00001 D  30.300 M   0.0148  -0.0004
     ETOT      -3090.30210690    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388400     2     2    core     -
          Al     1  13   2  s  1/2      -6.751597     2     4    core     -
          Al     1  13   2  p  1/2      -3.994680
          Al     1  13   2  p  3/2      -3.962356     6    10    core     -

          Ti     2  22   1  s  1/2    -355.623590     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133587     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689508
          Ti     2  22   2  p  3/2     -31.266503     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686581
          Ti     2  22   3  p  3/2      -1.638478     6    18    core     -

          V      3  23   1  s  1/2    -392.032836     2     2    core     -
          V      3  23   2  s  1/2     -42.987469     2     4    core     -
          V      3  23   2  p  1/2     -36.111915
          V      3  23   2  p  3/2     -35.591616     6    10    core     -
          V      3  23   3  s  1/2      -3.933668     2    12    core     -
          V      3  23   3  p  1/2      -2.077482
          V      3  23   3  p  3/2      -2.016048     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206769     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050935     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739310
          Cr     4  24   2  p  3/2     -40.105706     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489612     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459312
          Cr     4  24   3  p  3/2      -2.382601     6    18    core     -

          Al     5  13   1  s  1/2    -109.411149     2     2    core     -
          Al     5  13   2  s  1/2      -6.768466     2     4    core     -
          Al     5  13   2  p  1/2      -4.011744
          Al     5  13   2  p  3/2      -3.979391     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647834     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159994     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715674
          Ti     6  22   2  p  3/2     -31.292681     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391034     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705532
          Ti     6  22   3  p  3/2      -1.657272     6    18    core     -

          V      7  23   1  s  1/2    -392.055560     2     2    core     -
          V      7  23   2  s  1/2     -43.010937     2     4    core     -
          V      7  23   2  p  1/2     -36.135284
          V      7  23   2  p  3/2     -35.614990     6    10    core     -
          V      7  23   3  s  1/2      -3.953396     2    12    core     -
          V      7  23   3  p  1/2      -2.096131
          V      7  23   3  p  3/2      -2.034572     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221115     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064449     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752882
          Cr     8  24   2  p  3/2     -40.119272     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501861     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470982
          Cr     8  24   3  p  3/2      -2.394197     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38841067      -345272.037    -0.997
   1   1s1/2  1/2  -1   2    -109.38838983       345272.078     0.997
                                                      0.041    -0.000

   1   2s1/2 -1/2  -1  12      -6.75160983       -23337.706    -1.000
   1   2s1/2  1/2  -1   3      -6.75158515        23337.706     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96237164        -3544.034    -1.000
   1   2p3/2 -1/2  -2   4      -3.96236148        -1182.278    -0.332
   1   2p1/2 -1/2   1   5      -3.99467522        -6004.525     0.332
   1   2p3/2  1/2  -2   3      -3.96235132         1180.415     0.334
   1   2p1/2  1/2   1   3      -3.99468537         6006.384    -0.334
   1   2p3/2  3/2  -2   3      -3.96234117         3544.038     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.041
                                      (S)             0.041
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62359516     -1761356.311    -0.992
   2   1s1/2  1/2  -1   2    -355.62358403      1761356.375     0.992
                                                      0.064    -0.000

   2   2s1/2 -1/2  -1   8     -38.13374998      -154130.193    -0.999
   2   2s1/2  1/2  -1   3     -38.13342395       154131.928     0.999
                                                      1.735    -0.000

   2   2p3/2 -3/2  -2  10     -31.26663374       -25846.572    -0.998
   2   2p3/2 -1/2  -2   3     -31.26654638        -8620.046    -0.332
   2   2p1/2 -1/2   1   5     -31.68946531       -45064.211     0.331
   2   2p3/2  1/2  -2   3     -31.26645906         8611.107     0.333
   2   2p1/2  1/2   1   3     -31.68955100        45072.853    -0.332
   2   2p3/2  3/2  -2   3     -31.26637177        25846.865     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37098065       -21222.885    -1.000
   2   3s1/2  1/2  -1   3      -3.37001392        21222.699     1.000
                                                     -0.187     0.000

   2   3p3/2 -3/2  -2  14      -1.63895874        -2966.737    -1.000
   2   3p3/2 -1/2  -2   4      -1.63863416        -1006.026    -0.315
   2   3p1/2 -1/2   1   5      -1.68642539        -5170.577     0.315
   2   3p3/2  1/2  -2   3      -1.63831393          972.750     0.351
   2   3p1/2  1/2   1   3      -1.68674595         5203.889    -0.351
   2   3p3/2  3/2  -2   3      -1.63799788         2966.693     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.600
                                      (S)             1.613
  *********************************************************


          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    -392.03284277     -2023734.258    -0.991
   3   1s1/2  1/2  -1   2    -392.03282967      2023734.455     0.991
                                                      0.197    -0.000

   3   2s1/2 -1/2  -1   7     -42.98809008      -180156.148    -0.998
   3   2s1/2  1/2  -1   3     -42.98684710       180162.965     0.998
                                                      6.817    -0.000

   3   2p3/2 -3/2  -2   9     -35.59210682       -30275.875    -0.998
   3   2p3/2 -1/2  -2   3     -35.59177933       -10108.144    -0.331
   3   2p1/2 -1/2   1   5     -36.11175542       -52998.682     0.330
   3   2p3/2  1/2  -2   3     -35.59145225        10076.245     0.334
   3   2p1/2  1/2   1   3     -36.11207575        53029.414    -0.333
   3   2p3/2  3/2  -2   3     -35.59112556        30277.028     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93528833       -25390.232    -1.000
   3   3s1/2  1/2  -1   3      -3.93204718        25388.145     1.000
                                                     -2.088     0.000

   3   3p3/2 -3/2  -2  14      -2.01763566        -3599.722    -1.000
   3   3p3/2 -1/2  -2   4      -2.01653985        -1256.114    -0.286
   3   3p1/2 -1/2   1   5      -2.07698828        -6266.036     0.286
   3   3p3/2  1/2  -2   4      -2.01548249         1151.414     0.378
   3   3p1/2  1/2   1   4      -2.07804869         6371.206    -0.378
   3   3p3/2  3/2  -2   3      -2.01445981         3599.241     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.900
                                      (S)             4.926
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000999

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20677855     -2312161.081    -0.990
   4   1s1/2  1/2  -1   2    -430.20676029      2312161.230     0.990
                                                      0.149    -0.000

   4   2s1/2 -1/2  -1   7     -48.05127336      -209109.974    -0.998
   4   2s1/2  1/2  -1   3     -48.05059624       209113.630     0.998
                                                      3.656    -0.000

   4   2p3/2 -3/2  -2   9     -40.10597400       -35186.807    -0.998
   4   2p3/2 -1/2  -2   3     -40.10579510       -11737.375    -0.332
   4   2p1/2 -1/2   1   5     -40.73922280       -61876.090     0.331
   4   2p3/2  1/2  -2   3     -40.10561630        11720.723     0.333
   4   2p1/2  1/2   1   3     -40.73939782        61892.115    -0.332
   4   2p3/2  3/2  -2   3     -40.10543761        35187.424     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.49042957       -29941.280    -1.000
   4   3s1/2  1/2  -1   3      -4.48879535        29940.128     1.000
                                                     -1.152     0.000

   4   3p3/2 -3/2  -2  14      -2.38340353        -4284.715    -1.000
   4   3p3/2 -1/2  -2   4      -2.38286067        -1454.205    -0.314
   4   3p1/2 -1/2   1   5      -2.45905099        -7536.505     0.314
   4   3p3/2  1/2  -2   3      -2.38232545         1403.734     0.352
   4   3p1/2  1/2   1   3      -2.45958786         7587.226    -0.351
   4   3p3/2  3/2  -2   3      -2.38179756         4284.463     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      2.642
                                      (S)             2.653
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000249

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41115102      -345275.498    -0.997
   5   1s1/2  1/2  -1   2    -109.41114672       345275.530     0.997
                                                      0.032    -0.000

   5   2s1/2 -1/2  -1  12      -6.76847060       -23350.162    -1.000
   5   2s1/2  1/2  -1   3      -6.76846217        23350.182     1.000
                                                      0.020    -0.000

   5   2p3/2 -3/2  -2  18      -3.97939632        -3547.017    -1.000
   5   2p3/2 -1/2  -2   3      -3.97939251        -1182.689    -0.333
   5   2p1/2 -1/2   1   5      -4.01174187        -6010.114     0.333
   5   2p3/2  1/2  -2   3      -3.97938871         1181.992     0.334
   5   2p1/2  1/2   1   3      -4.01174565         6010.805    -0.333
   5   2p3/2  3/2  -2   2      -3.97938491         3547.023     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64783846     -1761354.514    -0.992
   6   1s1/2  1/2  -1   2    -355.64782986      1761354.573     0.992
                                                      0.060    -0.000

   6   2s1/2 -1/2  -1   8     -38.16010071      -154129.109    -0.999
   6   2s1/2  1/2  -1   3     -38.15988788       154130.243     0.999
                                                      1.135    -0.000

   6   2p3/2 -3/2  -2  10     -31.29276689       -25846.017    -0.998
   6   2p3/2 -1/2  -2   3     -31.29270959        -8618.305    -0.332
   6   2p1/2 -1/2   1   5     -31.71564626       -45064.620     0.332
   6   2p3/2  1/2  -2   3     -31.29265231         8612.440     0.333
   6   2p1/2  1/2   1   3     -31.71570248        45070.291    -0.332
   6   2p3/2  3/2  -2   3     -31.29259505        25846.208     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.39135486       -21256.154    -1.000
   6   3s1/2  1/2  -1   3      -3.39071368        21256.083     1.000
                                                     -0.071     0.000

   6   3p3/2 -3/2  -2  14      -1.65759263        -2974.428    -1.000
   6   3p3/2 -1/2  -2   4      -1.65737665        -1002.800    -0.321
   6   3p1/2 -1/2   1   5      -1.70542684        -5189.530     0.321
   6   3p3/2  1/2  -2   3      -1.65716259          980.580     0.345
   6   3p1/2  1/2   1   3      -1.70564099         5211.752    -0.345
   6   3p3/2  3/2  -2   3      -1.65695040         2974.421     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.115
                                      (S)             1.123
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000574

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05556259     -2023734.377    -0.991
   7   1s1/2  1/2  -1   2    -392.05555678      2023734.520     0.991
                                                      0.143    -0.000

   7   2s1/2 -1/2  -1   7     -43.01138036      -180156.791    -0.998
   7   2s1/2  1/2  -1   3     -43.01049379       180161.690     0.998
                                                      4.899    -0.000

   7   2p3/2 -3/2  -2   9     -35.61533914       -30275.822    -0.998
   7   2p3/2 -1/2  -2   3     -35.61510603       -10103.458    -0.332
   7   2p1/2 -1/2   1   5     -36.13517042       -53002.743     0.331
   7   2p3/2  1/2  -2   3     -35.61487312        10080.744     0.334
   7   2p1/2  1/2   1   3     -36.13539847        53024.619    -0.333
   7   2p3/2  3/2  -2   3     -35.61464042        30276.650     0.998
                                                     -0.011    -0.000

   7   3s1/2 -1/2  -1  10      -3.95455014       -25414.867    -1.000
   7   3s1/2  1/2  -1   3      -3.95224264        25413.295     1.000
                                                     -1.572     0.000

   7   3p3/2 -3/2  -2  14      -2.03570203        -3605.749    -1.000
   7   3p3/2 -1/2  -2   4      -2.03492981        -1241.076    -0.300
   7   3p1/2 -1/2   1   5      -2.09577210        -6293.517     0.300
   7   3p3/2  1/2  -2   4      -2.03417676         1166.621     0.365
   7   3p1/2  1/2   1   4      -2.09652738         6368.320    -0.365
   7   3p3/2  3/2  -2   3      -2.03344152         3605.395     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.452
                                      (S)             3.470
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000623

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22110215     -2312164.288    -0.990
   8   1s1/2  1/2  -1   2    -430.22112832      2312163.276     0.990
                                                     -1.011     0.000

   8   2s1/2 -1/2  -1   7     -48.06131783      -209130.218    -0.998
   8   2s1/2  1/2  -1   3     -48.06757965       209095.299     0.998
                                                    -34.919     0.000

   8   2p3/2 -3/2  -2   9     -40.11682065       -35190.323    -0.998
   8   2p3/2 -1/2  -2   4     -40.11844680       -11653.895    -0.339
   8   2p1/2 -1/2   1   5     -40.75368939       -61956.810     0.338
   8   2p3/2  1/2  -2   3     -40.12008111        11806.086     0.326
   8   2p1/2  1/2   1   3     -40.75209132        61810.604    -0.325
   8   2p3/2  3/2  -2   3     -40.12172372        35184.427     0.998
                                                      0.089     0.000

   8   3s1/2 -1/2  -1  11      -4.49453085       -29945.140    -1.000
   8   3s1/2  1/2  -1   3      -4.50919059        29960.628     1.000
                                                     15.487    -0.000

   8   3p3/2 -3/2  -2  13      -2.38707981        -4286.148    -1.000
   8   3p3/2 -1/2  -2   4      -2.39127418        -1262.163    -0.482
   8   3p1/2 -1/2   1   5      -2.47391696        -7737.115     0.482
   8   3p3/2  1/2  -2   4      -2.39594786         1715.560     0.155
   8   3p1/2  1/2   1   4      -2.46922100         7280.215    -0.154
   8   3p3/2  3/2  -2   3      -2.40131561         4289.651     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -20.354
                                      (S)           -20.443
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001341


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324611275
                  INT       -0.0324611275     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001425244
                  INT       -0.0001425244     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000025277
                  INT        0.0000025277     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241937426
                  INT       -0.0241937426     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008159560
                  INT       -0.0008159560     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000743810
                  INT       -0.0000743810     RAT   1.0000000000
 IT   3  charge   DNS        0.0010075660
                  INT        0.0010075660     RAT   1.0000000000
 IT   3  spin     DNS       -0.0028021696
                  INT       -0.0028021696     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000490446
                  INT        0.0000490446     RAT   1.0000000000
 IT   4  charge   DNS        0.0152033998
                  INT        0.0152033998     RAT   1.0000000000
 IT   4  spin     DNS       -0.0026216750
                  INT       -0.0026216750     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000150775
                  INT        0.0000150775     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329320103
                  INT       -0.0329320103     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001702722
                  INT       -0.0001702722     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000028942
                  INT       -0.0000028942     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499718403
                  INT       -0.0499718403     RAT   1.0000000000
 IT   6  spin     DNS       -0.0008242523
                  INT       -0.0008242523     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000032561
                  INT        0.0000032561     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435689956
                  INT       -0.0435689956     RAT   1.0000000000
 IT   7  spin     DNS       -0.0007988206
                  INT       -0.0007988206     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000152276
                  INT       -0.0000152276     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275351950
                  INT       -0.0275351950     RAT   1.0000000000
 IT   8  spin     DNS        0.0047293460
                  INT        0.0047293460     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002979442
                  INT       -0.0002979442     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9997325413
 <SCF>:     TOTDOSEF    30.2974146381  TOTDOSEFX   30.2974146381

 <CHRDNS>:  TOTNOS       8.9997325413  DQ          -0.0002674587
 <CHRDNS>:  TOTDOS      30.2974146381  TOTDOSX     30.2974146381


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00026746 els.
 E_F CORRECTION      0.00000883
 NEW FERMI ENERGY    0.69923174


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0015  -0.0004  -0.00000  0.00000    -1.05 s      0.04
  p    1.5619   1.5346    0.0132  -0.0014   0.00049 -0.00001     0.00 ns     0.00
  d    1.4776   0.3218    0.0193   0.0004  -0.00148 -0.00002    -0.00 cor    0.04
  f    0.3698   0.0596    0.0037   0.0004  -0.00039  0.00000   -0.01
 sum   3.5377   2.9680    0.0378  -0.0010  -0.00138 -0.00003    -1.06 v+c   -1.02
 E_band         1.28639517 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0011  -0.0006  -0.00000  0.00000    -2.85 s      1.61
  p    2.6640   0.6620   -0.0198  -0.0012   0.00037 -0.00003    -0.03 ns    -0.01
  d   17.3240   2.6043   -0.4490  -0.0136   0.02605 -0.00022    -0.01 cor    1.60
  f    0.3788   0.0666    0.0037   0.0003  -0.00033  0.00001   -0.00
 sum  20.5326   3.8965   -0.4641  -0.0151   0.02608 -0.00024    -2.89 v+c   -1.29
 E_band         2.21884407 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1608   0.6065    0.0013  -0.0009  -0.00000  0.00000    -5.01 s      4.93
  p    2.4779   0.7279   -0.0109  -0.0019   0.00043 -0.00002    -0.00 ns    -0.03
  d   17.8073   3.5919   -0.1598  -0.0456   0.00991  0.00065     0.34 cor    4.90
  f    0.3653   0.0633    0.0036   0.0003  -0.00033  0.00001   -0.00
 sum  20.8112   4.9896   -0.1658  -0.0481   0.01001  0.00063    -4.69 v+c    0.21
 E_band         2.86841904 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1603   0.6398    0.0012  -0.0007  -0.00000  0.00000    -3.55 s      2.65
  p    2.4109   0.7693   -0.0088  -0.0015   0.00047 -0.00002    -0.01 ns    -0.01
  d   16.2766   4.5987    0.0640  -0.0355   0.00179  0.00029     0.26 cor    2.64
  f    0.3522   0.0605    0.0036   0.0003  -0.00032  0.00001   -0.00
 sum  19.2000   6.0682    0.0599  -0.0374   0.00194  0.00028    -3.30 v+c   -0.66
 E_band         3.50229222 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0049   0.0002  -0.00000 -0.00000     0.66 s      0.05
  p    1.4929   1.5393    0.0134  -0.0008  -0.00008  0.00001     0.01 ns     0.00
  d    1.9201   0.3695   -0.0129  -0.0011   0.00021 -0.00002     0.01 cor    0.05
  f    0.3391   0.0626   -0.0018  -0.0003  -0.00009 -0.00000    0.00
 sum   3.9913   3.0119    0.0036  -0.0021   0.00005 -0.00002     0.69 v+c    0.74
 E_band         1.26506966 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0041  -0.0003  -0.00000  0.00000    -1.42 s      1.12
  p    2.0729   0.7246    0.0022  -0.0015  -0.00011  0.00001     0.02 ns    -0.01
  d   11.9377   2.5905    0.1433  -0.0071  -0.00444  0.00007     0.04 cor    1.12
  f    0.3701   0.0687   -0.0016  -0.0003  -0.00010 -0.00001    0.00
 sum  14.5976   3.9358    0.1480  -0.0092  -0.00464  0.00007    -1.36 v+c   -0.24
 E_band         2.16213965 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0042  -0.0006  -0.00000  0.00000    -2.65 s      3.47
  p    1.9759   0.7830    0.0053  -0.0019  -0.00013  0.00001     0.03 ns    -0.02
  d   16.7975   3.5852    0.2442  -0.0218  -0.00886  0.00028     0.15 cor    3.45
  f    0.3553   0.0657   -0.0017  -0.0003  -0.00009 -0.00001    0.00
 sum  19.3479   5.0266    0.2520  -0.0245  -0.00908  0.00028    -2.47 v+c    0.98
 E_band         2.80473804 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0041   0.0019  -0.00000 -0.00000    11.31 s    -20.44
  p    1.9608   0.8149    0.0013   0.0018  -0.00005 -0.00002    -0.04 ns     0.09
  d   21.2277   4.6077    0.4118   0.1979   0.07342 -0.00274    -1.88 cor  -20.35
  f    0.3412   0.0627   -0.0013  -0.0002  -0.00009 -0.00000    0.00
 sum  23.7547   6.1068    0.4158   0.2014   0.07329 -0.00276     9.39 v+c  -10.96
 E_band         3.45533402 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2974   9.0000             0.0136           -0.00036
 E_band         4.88417751 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968006363352131     
 <SCF>:   QEL    21.896519675978851     
 <SCF>:   QEL    22.989552543488852     
 <SCF>:   QEL    24.068242011497262     
 <SCF>:   QEL    13.011879594476005     
 <SCF>:   QEL    21.935849278397555     
 <SCF>:   QEL    23.026578869881874     
 <SCF>:   QEL    24.106840221013005     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96801  -0.03199  -0.00000    1  -0.00719   0.00504
       2   721  22  21.89652  -0.10348  -0.00000    1  -0.00719   0.00504
       3   721  23  22.98955  -0.01045   0.00000    1  -0.00719   0.00504
       4   721  24  24.06824   0.06824   0.00000    1  -0.00719   0.00504
       5   721  13  13.01188   0.01188   0.00000    2   0.00719  -0.00504
       6   721  22  21.93585  -0.06415  -0.00000    2   0.00719  -0.00504
       7   721  23  23.02658   0.02658   0.00000    2   0.00719  -0.00504
       8   721  24  24.10684   0.10684   0.00000    2   0.00719  -0.00504

     total energy       -3090.30210802

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  1.0126D-03     B =  5.1015D-04
     rms-error for type  2:  V =  1.2487D-03     B =  1.3004D-03
     rms-error for type  3:  V =  6.6843D-04     B =  1.4244D-03
     rms-error for type  4:  V =  7.5261D-04     B =  1.0649D-03
     rms-error for type  5:  V =  1.0937D-03     B =  2.7264D-04
     rms-error for type  6:  V =  3.5939D-04     B =  1.3650D-03
     rms-error for type  7:  V =  8.4283D-04     B =  2.8944D-03
     rms-error for type  8:  V =  1.0659D-03     B =  7.6694D-04
     iter.  31     average:  V =  1.2487D-03     B =  2.8944D-03

     execution time for last iteration        13.687 sec


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


 *******************************************************************************
  31 ERR 0.125E-02 0.289E-02 EF  0.69923  0.00001 D  30.297 M   0.0136  -0.0004
     ETOT      -3090.30210802    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388406     2     2    core     -
          Al     1  13   2  s  1/2      -6.751617     2     4    core     -
          Al     1  13   2  p  1/2      -3.994699
          Al     1  13   2  p  3/2      -3.962375     6    10    core     -

          Ti     2  22   1  s  1/2    -355.623535     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133583     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689499
          Ti     2  22   2  p  3/2     -31.266494     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370508     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686591
          Ti     2  22   3  p  3/2      -1.638487     6    18    core     -

          V      3  23   1  s  1/2    -392.032727     2     2    core     -
          V      3  23   2  s  1/2     -42.987428     2     4    core     -
          V      3  23   2  p  1/2     -36.111866
          V      3  23   2  p  3/2     -35.591567     6    10    core     -
          V      3  23   3  s  1/2      -3.933671     2    12    core     -
          V      3  23   3  p  1/2      -2.077485
          V      3  23   3  p  3/2      -2.016051     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206551     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050838     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739198
          Cr     4  24   2  p  3/2     -40.105595     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489612     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459312
          Cr     4  24   3  p  3/2      -2.382601     6    18    core     -

          Al     5  13   1  s  1/2    -109.411124     2     2    core     -
          Al     5  13   2  s  1/2      -6.768458     2     4    core     -
          Al     5  13   2  p  1/2      -4.011735
          Al     5  13   2  p  3/2      -3.979382     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647789     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159989     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715664
          Ti     6  22   2  p  3/2     -31.292671     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391040     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705537
          Ti     6  22   3  p  3/2      -1.657276     6    18    core     -

          V      7  23   1  s  1/2    -392.055482     2     2    core     -
          V      7  23   2  s  1/2     -43.010911     2     4    core     -
          V      7  23   2  p  1/2     -36.135252
          V      7  23   2  p  3/2     -35.614958     6    10    core     -
          V      7  23   3  s  1/2      -3.953400     2    12    core     -
          V      7  23   3  p  1/2      -2.096135
          V      7  23   3  p  3/2      -2.034575     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220942     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064382     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752802
          Cr     8  24   2  p  3/2     -40.119193     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501866     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470987
          Cr     8  24   3  p  3/2      -2.394202     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38841621      -345272.016    -0.997
   1   1s1/2  1/2  -1   2    -109.38839620       345272.055     0.997
                                                      0.039    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162863       -23337.708    -1.000
   1   2s1/2  1/2  -1   3      -6.75160496        23337.708     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96239000        -3544.034    -1.000
   1   2p3/2 -1/2  -2   4      -3.96238026        -1182.239    -0.332
   1   2p1/2 -1/2   1   5      -3.99469442        -6004.564     0.332
   1   2p3/2  1/2  -2   3      -3.96237053         1180.454     0.334
   1   2p1/2  1/2   1   3      -3.99470415         6006.344    -0.334
   1   2p3/2  3/2  -2   3      -3.96236080         3544.038     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    -355.62354012     -1761356.238    -0.992
   2   1s1/2  1/2  -1   2    -355.62352922      1761356.302     0.992
                                                      0.063    -0.000

   2   2s1/2 -1/2  -1   8     -38.13374441      -154130.115    -0.999
   2   2s1/2  1/2  -1   3     -38.13342240       154131.829     0.999
                                                      1.714    -0.000

   2   2p3/2 -3/2  -2  10     -31.26662311       -25846.552    -0.998
   2   2p3/2 -1/2  -2   3     -31.26653684        -8619.984    -0.332
   2   2p1/2 -1/2   1   5     -31.68945645       -45064.228     0.331
   2   2p3/2  1/2  -2   3     -31.26645060         8611.156     0.333
   2   2p1/2  1/2   1   3     -31.68954108        45072.763    -0.332
   2   2p3/2  3/2  -2   3     -31.26636440        25846.842     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37098550       -21222.920    -1.000
   2   3s1/2  1/2  -1   3      -3.37003082        21222.734     1.000
                                                     -0.186     0.000

   2   3p3/2 -3/2  -2  14      -1.63896179        -2966.745    -1.000
   2   3p3/2 -1/2  -2   4      -1.63864134        -1005.808    -0.316
   2   3p1/2 -1/2   1   5      -1.68643651        -5170.812     0.315
   2   3p3/2  1/2  -2   3      -1.63832514          972.950     0.351
   2   3p1/2  1/2   1   3      -1.68675305         5203.706    -0.350
   2   3p3/2  3/2  -2   3      -1.63801301         2966.701     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.580
                                      (S)             1.592
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000830

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03273324     -2023734.163    -0.991
   3   1s1/2  1/2  -1   2    -392.03272043      2023734.359     0.991
                                                      0.195    -0.000

   3   2s1/2 -1/2  -1   7     -42.98804581      -180156.025    -0.998
   3   2s1/2  1/2  -1   3     -42.98680936       180162.808     0.998
                                                      6.783    -0.000

   3   2p3/2 -3/2  -2   9     -35.59205540       -30275.846    -0.998
   3   2p3/2 -1/2  -2   3     -35.59172966       -10108.048    -0.331
   3   2p1/2 -1/2   1   5     -36.11170685       -52998.709     0.330
   3   2p3/2  1/2  -2   3     -35.59140432        10076.319     0.334
   3   2p1/2  1/2   1   3     -36.11202548        53029.277    -0.333
   3   2p3/2  3/2  -2   3     -35.59107937        30276.993     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93528325       -25390.201    -1.000
   3   3s1/2  1/2  -1   3      -3.93205933        25388.121     1.000
                                                     -2.079     0.000

   3   3p3/2 -3/2  -2  14      -2.01763047        -3599.716    -1.000
   3   3p3/2 -1/2  -2   4      -2.01654074        -1255.789    -0.286
   3   3p1/2 -1/2   1   5      -2.07699397        -6266.351     0.286
   3   3p3/2  1/2  -2   4      -2.01548904         1151.651     0.378
   3   3p1/2  1/2   1   4      -2.07804870         6370.957    -0.378
   3   3p3/2  3/2  -2   3      -2.01447165         3599.237     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.872
                                      (S)             4.899
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000993

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20656000     -2312160.902    -0.990
   4   1s1/2  1/2  -1   2    -430.20654168      2312161.068     0.990
                                                      0.165    -0.000

   4   2s1/2 -1/2  -1   7     -48.05122931      -209109.403    -0.998
   4   2s1/2  1/2  -1   3     -48.05044728       209113.648     0.998
                                                      4.246    -0.000

   4   2p3/2 -3/2  -2   9     -40.10590380       -35186.696    -0.998
   4   2p3/2 -1/2  -2   3     -40.10569754       -11738.630    -0.332
   4   2p1/2 -1/2   1   5     -40.73909705       -61874.758     0.331
   4   2p3/2  1/2  -2   3     -40.10549141        11719.433     0.334
   4   2p1/2  1/2   1   3     -40.73929879        61893.227    -0.332
   4   2p3/2  3/2  -2   3     -40.10528542        35187.413     0.998
                                                     -0.011    -0.000

   4   3s1/2 -1/2  -1  11      -4.49055181       -29941.314    -1.000
   4   3s1/2  1/2  -1   3      -4.48867272        29939.888     1.000
                                                     -1.427     0.000

   4   3p3/2 -3/2  -2  14      -2.38352271        -4284.726    -1.000
   4   3p3/2 -1/2  -2   4      -2.38289835        -1458.175    -0.312
   4   3p1/2 -1/2   1   5      -2.45901382        -7532.462     0.311
   4   3p3/2  1/2  -2   3      -2.38228409         1400.241     0.354
   4   3p1/2  1/2   1   3      -2.45963013         7590.708    -0.354
   4   3p3/2  3/2  -2   3      -2.38167947         4284.412     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      2.971
                                      (S)             2.984
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000275

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41112608      -345275.476    -0.997
   5   1s1/2  1/2  -1   2    -109.41112280       345275.506     0.997
                                                      0.030    -0.000

   5   2s1/2 -1/2  -1  12      -6.76846187       -23350.156    -1.000
   5   2s1/2  1/2  -1   2      -6.76845461        23350.176     1.000
                                                      0.020    -0.000

   5   2p3/2 -3/2  -2  18      -3.97938708        -3547.015    -1.000
   5   2p3/2 -1/2  -2   3      -3.97938375        -1182.644    -0.333
   5   2p1/2 -1/2   1   5      -4.01173356        -6010.154     0.333
   5   2p3/2  1/2  -2   3      -3.97938043         1182.035     0.333
   5   2p1/2  1/2   1   3      -4.01173687         6010.757    -0.333
   5   2p3/2  3/2  -2   2      -3.97937710         3547.021     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.050
                                      (S)             0.050
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64779306     -1761354.455    -0.992
   6   1s1/2  1/2  -1   2    -355.64778450      1761354.515     0.992
                                                      0.059    -0.000

   6   2s1/2 -1/2  -1   8     -38.16009051      -154129.067    -0.999
   6   2s1/2  1/2  -1   3     -38.15988711       154130.150     0.999
                                                      1.083    -0.000

   6   2p3/2 -3/2  -2  10     -31.29275352       -25846.005    -0.998
   6   2p3/2 -1/2  -2   3     -31.29269871        -8618.172    -0.332
   6   2p1/2 -1/2   1   5     -31.71563753       -45064.715     0.332
   6   2p3/2  1/2  -2   3     -31.29264391         8612.562     0.333
   6   2p1/2  1/2   1   3     -31.71569132        45070.141    -0.332
   6   2p3/2  3/2  -2   3     -31.29258912        25846.187     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.39134669       -21256.172    -1.000
   6   3s1/2  1/2  -1   3      -3.39073332        21256.108     1.000
                                                     -0.064     0.000

   6   3p3/2 -3/2  -2  14      -1.65758363        -2974.432    -1.000
   6   3p3/2 -1/2  -2   4      -1.65737698        -1002.308    -0.322
   6   3p1/2 -1/2   1   5      -1.70543611        -5190.033     0.322
   6   3p3/2  1/2  -2   3      -1.65717209          981.039     0.344
   6   3p1/2  1/2   1   3      -1.70564107         5211.300    -0.344
   6   3p3/2  3/2  -2   3      -1.65696892         2974.427     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.070
                                      (S)             1.078
  *********************************************************


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05548449     -2023734.304    -0.991
   7   1s1/2  1/2  -1   2    -392.05547892      2023734.443     0.991
                                                      0.139    -0.000

   7   2s1/2 -1/2  -1   7     -43.01133906      -180156.770    -0.998
   7   2s1/2  1/2  -1   3     -43.01048210       180161.506     0.998
                                                      4.736    -0.000

   7   2p3/2 -3/2  -2   9     -35.61529521       -30275.813    -0.998
   7   2p3/2 -1/2  -2   3     -35.61506989       -10103.069    -0.332
   7   2p1/2 -1/2   1   5     -36.13514149       -53003.069     0.331
   7   2p3/2  1/2  -2   3     -35.61484476        10081.114     0.334
   7   2p1/2  1/2   1   3     -36.13536194        53024.214    -0.333
   7   2p3/2  3/2  -2   3     -35.61461982        30276.613     0.998
                                                     -0.010    -0.000

   7   3s1/2 -1/2  -1  10      -3.95451525       -25414.828    -1.000
   7   3s1/2  1/2  -1   3      -3.95228455        25413.307     1.000
                                                     -1.521     0.000

   7   3p3/2 -3/2  -2  14      -2.03566778        -3605.740    -1.000
   7   3p3/2 -1/2  -2   4      -2.03492184        -1239.706    -0.301
   7   3p1/2 -1/2   1   5      -2.09578672        -6294.888     0.301
   7   3p3/2  1/2  -2   4      -2.03419381         1167.729     0.364
   7   3p1/2  1/2   1   4      -2.09651691         6367.200    -0.364
   7   3p3/2  3/2  -2   3      -2.03348243         3605.398     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      3.337
                                      (S)             3.354
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000604

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22092918     -2312164.131    -0.990
   8   1s1/2  1/2  -1   2    -430.22095538      2312163.130     0.990
                                                     -1.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06128345      -209129.804    -0.998
   8   2s1/2  1/2  -1   3     -48.06748116       209095.246     0.998
                                                    -34.558     0.000

   8   2p3/2 -3/2  -2   9     -40.11676664       -35190.240    -0.998
   8   2p3/2 -1/2  -2   4     -40.11837626       -11654.637    -0.339
   8   2p1/2 -1/2   1   5     -40.75360096       -61955.990     0.338
   8   2p3/2  1/2  -2   3     -40.11999388        11805.274     0.326
   8   2p1/2  1/2   1   3     -40.75201921        61811.277    -0.325
   8   2p3/2  3/2  -2   3     -40.12161962        35184.405     0.998
                                                      0.088     0.000

   8   3s1/2 -1/2  -1  11      -4.49461062       -29945.178    -1.000
   8   3s1/2  1/2  -1   3      -4.50912069        29960.496     1.000
                                                     15.318    -0.000

   8   3p3/2 -3/2  -2  13      -2.38715699        -4286.159    -1.000
   8   3p3/2 -1/2  -2   4      -2.39131381        -1263.341    -0.481
   8   3p1/2 -1/2   1   5      -2.47388640        -7735.899     0.481
   8   3p3/2  1/2  -2   4      -2.39594128         1712.007     0.156
   8   3p1/2  1/2   1   4      -2.46923688         7283.769    -0.156
   8   3p3/2  3/2  -2   3      -2.40124778         4289.624     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -20.153
                                      (S)           -20.242
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001329


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324640480
                  INT       -0.0324640480     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001393138
                  INT       -0.0001393138     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000025053
                  INT        0.0000025053     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241769273
                  INT       -0.0241769273     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008094064
                  INT       -0.0008094064     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000729586
                  INT       -0.0000729586     RAT   1.0000000000
 IT   3  charge   DNS        0.0010143094
                  INT        0.0010143094     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027953848
                  INT       -0.0027953848     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000499444
                  INT        0.0000499444     RAT   1.0000000000
 IT   4  charge   DNS        0.0151946569
                  INT        0.0151946569     RAT   1.0000000000
 IT   4  spin     DNS       -0.0026261059
                  INT       -0.0026261059     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000137763
                  INT        0.0000137763     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329330657
                  INT       -0.0329330657     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001682908
                  INT       -0.0001682908     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000027410
                  INT       -0.0000027410     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499765298
                  INT       -0.0499765298     RAT   1.0000000000
 IT   6  spin     DNS       -0.0008082766
                  INT       -0.0008082766     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000039782
                  INT        0.0000039782     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435770221
                  INT       -0.0435770221     RAT   1.0000000000
 IT   7  spin     DNS       -0.0007553992
                  INT       -0.0007553992     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000159886
                  INT       -0.0000159886     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275460766
                  INT       -0.0275460766     RAT   1.0000000000
 IT   8  spin     DNS        0.0047302420
                  INT        0.0047302420     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002959370
                  INT       -0.0002959370     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0001007298
 <SCF>:     TOTDOSEF    30.2929381978  TOTDOSEFX   30.2929381978

 <CHRDNS>:  TOTNOS       9.0001007298  DQ           0.0001007298
 <CHRDNS>:  TOTDOS      30.2929381978  TOTDOSX     30.2929381978


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00010073 els.
 E_F CORRECTION     -0.00000333
 NEW FERMI ENERGY    0.69922841


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0015  -0.0004  -0.00000  0.00000    -1.04 s      0.04
  p    1.5615   1.5346    0.0134  -0.0013   0.00048 -0.00001     0.00 ns     0.00
  d    1.4776   0.3218    0.0195   0.0004  -0.00145 -0.00002    -0.00 cor    0.04
  f    0.3698   0.0596    0.0038   0.0004  -0.00038  0.00000   -0.01
 sum   3.5372   2.9680    0.0382  -0.0009  -0.00135 -0.00003    -1.05 v+c   -1.01
 E_band         1.28638831 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.80 s      1.59
  p    2.6633   0.6620   -0.0189  -0.0012   0.00035 -0.00003    -0.03 ns    -0.01
  d   17.3222   2.6043   -0.4495  -0.0134   0.02593 -0.00021    -0.01 cor    1.58
  f    0.3787   0.0666    0.0038   0.0003  -0.00032  0.00001   -0.00
 sum  20.5300   3.8965   -0.4635  -0.0148   0.02597 -0.00024    -2.83 v+c   -1.25
 E_band         2.21883442 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0013  -0.0009  -0.00000  0.00000    -4.95 s      4.90
  p    2.4771   0.7279   -0.0100  -0.0019   0.00042 -0.00002    -0.00 ns    -0.03
  d   17.8031   3.5919   -0.1608  -0.0453   0.00965  0.00065     0.33 cor    4.87
  f    0.3653   0.0633    0.0036   0.0003  -0.00033  0.00001   -0.00
 sum  20.8062   4.9895   -0.1659  -0.0479   0.00974  0.00063    -4.63 v+c    0.24
 E_band         2.86840649 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0012  -0.0007  -0.00000  0.00000    -3.70 s      2.98
  p    2.4101   0.7693   -0.0079  -0.0015   0.00046 -0.00002    -0.01 ns    -0.01
  d   16.2715   4.5988    0.0761  -0.0380   0.00057  0.00032     0.28 cor    2.97
  f    0.3522   0.0605    0.0036   0.0003  -0.00031  0.00001   -0.00
 sum  19.1940   6.0683    0.0731  -0.0399   0.00071  0.00030    -3.43 v+c   -0.46
 E_band         3.50227842 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0049   0.0002  -0.00000 -0.00000     0.70 s      0.05
  p    1.4926   1.5393    0.0136  -0.0007  -0.00009  0.00001     0.01 ns     0.00
  d    1.9199   0.3695   -0.0125  -0.0011   0.00026 -0.00002     0.01 cor    0.05
  f    0.3391   0.0626   -0.0017  -0.0003  -0.00007 -0.00000    0.00
 sum   3.9908   3.0119    0.0043  -0.0020   0.00010 -0.00002     0.72 v+c    0.78
 E_band         1.26505244 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0041  -0.0003  -0.00000  0.00000    -1.35 s      1.08
  p    2.0723   0.7246    0.0029  -0.0015  -0.00012  0.00001     0.02 ns    -0.01
  d   11.9366   2.5905    0.1472  -0.0068  -0.00465  0.00008     0.04 cor    1.07
  f    0.3700   0.0687   -0.0015  -0.0004  -0.00009 -0.00001    0.00
 sum  14.5958   3.9358    0.1527  -0.0089  -0.00485  0.00008    -1.29 v+c   -0.22
 E_band         2.16210818 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0042  -0.0005  -0.00000  0.00000    -2.54 s      3.35
  p    1.9754   0.7830    0.0059  -0.0018  -0.00014  0.00001     0.03 ns    -0.02
  d   16.7966   3.5852    0.2486  -0.0208  -0.00902  0.00026     0.14 cor    3.34
  f    0.3552   0.0657   -0.0016  -0.0003  -0.00008 -0.00001    0.00
 sum  19.3464   5.0266    0.2572  -0.0235  -0.00924  0.00027    -2.36 v+c    0.97
 E_band         2.80471821 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0041   0.0019  -0.00000 -0.00000    11.25 s    -20.24
  p    1.9602   0.8149    0.0020   0.0018  -0.00006 -0.00002    -0.04 ns     0.09
  d   21.2275   4.6077    0.4113   0.1963   0.07262 -0.00272    -1.87 cor  -20.15
  f    0.3411   0.0627   -0.0012  -0.0002  -0.00007 -0.00000    0.00
 sum  23.7538   6.1069    0.4162   0.1998   0.07249 -0.00274     9.34 v+c  -10.81
 E_band         3.45534401 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2929   9.0000             0.0131           -0.00034
 E_band         4.88414985 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968020389320785     
 <SCF>:   QEL    21.896510329513220     
 <SCF>:   QEL    22.989547541546145     
 <SCF>:   QEL    24.068260894852415     
 <SCF>:   QEL    13.011854122901578     
 <SCF>:   QEL    21.935815206068018     
 <SCF>:   QEL    23.026573489742216     
 <SCF>:   QEL    24.106875680925235     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96802  -0.03198  -0.00000    1  -0.00718   0.00503
       2   721  22  21.89651  -0.10349   0.00000    1  -0.00718   0.00503
       3   721  23  22.98955  -0.01045  -0.00000    1  -0.00718   0.00503
       4   721  24  24.06826   0.06826   0.00000    1  -0.00718   0.00503
       5   721  13  13.01185   0.01185  -0.00000    2   0.00718  -0.00503
       6   721  22  21.93582  -0.06418   0.00000    2   0.00718  -0.00503
       7   721  23  23.02657   0.02657   0.00000    2   0.00718  -0.00503
       8   721  24  24.10688   0.10688   0.00000    2   0.00718  -0.00503

     total energy       -3090.30210883

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  8.9141D-04     B =  4.9180D-04
     rms-error for type  2:  V =  9.4213D-04     B =  1.2925D-03
     rms-error for type  3:  V =  7.4111D-04     B =  1.4131D-03
     rms-error for type  4:  V =  7.8715D-04     B =  9.8225D-04
     rms-error for type  5:  V =  1.0978D-03     B =  2.6472D-04
     rms-error for type  6:  V =  2.0135D-04     B =  1.3262D-03
     rms-error for type  7:  V =  7.7827D-04     B =  2.8628D-03
     rms-error for type  8:  V =  1.5708D-03     B =  7.2241D-04
     iter.  32     average:  V =  1.5708D-03     B =  2.8628D-03

     execution time for last iteration        13.681 sec


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


 *******************************************************************************
  32 ERR 0.157E-02 0.286E-02 EF  0.69923 -0.00000 D  30.293 M   0.0131  -0.0003
     ETOT      -3090.30210883    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388397     2     2    core     -
          Al     1  13   2  s  1/2      -6.751604     2     4    core     -
          Al     1  13   2  p  1/2      -3.994688
          Al     1  13   2  p  3/2      -3.962364     6    10    core     -

          Ti     2  22   1  s  1/2    -355.623492     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133569     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689481
          Ti     2  22   2  p  3/2     -31.266477     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370507     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686590
          Ti     2  22   3  p  3/2      -1.638487     6    18    core     -

          V      3  23   1  s  1/2    -392.032672     2     2    core     -
          V      3  23   2  s  1/2     -42.987404     2     4    core     -
          V      3  23   2  p  1/2     -36.111839
          V      3  23   2  p  3/2     -35.591540     6    10    core     -
          V      3  23   3  s  1/2      -3.933669     2    12    core     -
          V      3  23   3  p  1/2      -2.077483
          V      3  23   3  p  3/2      -2.016049     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206491     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050826     2     4    core     -
          Cr     4  24   2  p  1/2     -40.739180
          Cr     4  24   2  p  3/2     -40.105577     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489613     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459312
          Cr     4  24   3  p  3/2      -2.382601     6    18    core     -

          Al     5  13   1  s  1/2    -109.411110     2     2    core     -
          Al     5  13   2  s  1/2      -6.768438     2     4    core     -
          Al     5  13   2  p  1/2      -4.011716
          Al     5  13   2  p  3/2      -3.979363     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647767     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159985     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715659
          Ti     6  22   2  p  3/2     -31.292666     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391040     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705537
          Ti     6  22   3  p  3/2      -1.657276     6    18    core     -

          V      7  23   1  s  1/2    -392.055452     2     2    core     -
          V      7  23   2  s  1/2     -43.010902     2     4    core     -
          V      7  23   2  p  1/2     -36.135241
          V      7  23   2  p  3/2     -35.614947     6    10    core     -
          V      7  23   3  s  1/2      -3.953400     2    12    core     -
          V      7  23   3  p  1/2      -2.096134
          V      7  23   3  p  3/2      -2.034575     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220903     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064384     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752799
          Cr     8  24   2  p  3/2     -40.119191     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501869     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470989
          Cr     8  24   3  p  3/2      -2.394204     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38840624      -345272.000    -0.997
   1   1s1/2  1/2  -1   2    -109.38838682       345272.037     0.997
                                                      0.037    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161520       -23337.715    -1.000
   1   2s1/2  1/2  -1   3      -6.75159226        23337.715     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96237791        -3544.035    -1.000
   1   2p3/2 -1/2  -2   4      -3.96236848        -1182.211    -0.332
   1   2p1/2 -1/2   1   5      -3.99468296        -6004.594     0.332
   1   2p3/2  1/2  -2   3      -3.96235905         1180.482     0.334
   1   2p1/2  1/2   1   3      -3.99469238         6006.319    -0.334
   1   2p3/2  3/2  -2   3      -3.96234963         3544.039     1.000
                                                      0.000     0.000

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


          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    -355.62349776     -1761356.195    -0.992
   2   1s1/2  1/2  -1   2    -355.62348704      1761356.258     0.992
                                                      0.063    -0.000

   2   2s1/2 -1/2  -1   8     -38.13372816      -154130.072    -0.999
   2   2s1/2  1/2  -1   3     -38.13341014       154131.766     0.999
                                                      1.693    -0.000

   2   2p3/2 -3/2  -2  10     -31.26660433       -25846.542    -0.998
   2   2p3/2 -1/2  -2   3     -31.26651913        -8619.925    -0.332
   2   2p1/2 -1/2   1   5     -31.68943958       -45064.261     0.331
   2   2p3/2  1/2  -2   3     -31.26643396         8611.206     0.333
   2   2p1/2  1/2   1   3     -31.68952316        45072.690    -0.332
   2   2p3/2  3/2  -2   3     -31.26634883        25846.829     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37097881       -21222.919    -1.000
   2   3s1/2  1/2  -1   3      -3.37003612        21222.733     1.000
                                                     -0.185     0.000

   2   3p3/2 -3/2  -2  14      -1.63895502        -2966.745    -1.000
   2   3p3/2 -1/2  -2   4      -1.63863868        -1005.588    -0.316
   2   3p1/2 -1/2   1   5      -1.68643764        -5171.032     0.316
   2   3p3/2  1/2  -2   3      -1.63832647          973.146     0.350
   2   3p1/2  1/2   1   3      -1.68675017         5203.509    -0.350
   2   3p3/2  3/2  -2   3      -1.63801825         2966.701     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.559
                                      (S)             1.571
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000818

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03267785     -2023734.113    -0.991
   3   1s1/2  1/2  -1   2    -392.03266526      2023734.307     0.991
                                                      0.194    -0.000

   3   2s1/2 -1/2  -1   7     -42.98801873      -180155.977    -0.998
   3   2s1/2  1/2  -1   3     -42.98678969       180162.720     0.998
                                                      6.743    -0.000

   3   2p3/2 -3/2  -2   9     -35.59202555       -30275.835    -0.998
   3   2p3/2 -1/2  -2   3     -35.59170178       -10107.947    -0.331
   3   2p1/2 -1/2   1   5     -36.11168062       -52998.776     0.330
   3   2p3/2  1/2  -2   3     -35.59137840        10076.409     0.334
   3   2p1/2  1/2   1   3     -36.11199732        53029.159    -0.333
   3   2p3/2  3/2  -2   3     -35.59105542        30276.975     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93527155       -25390.180    -1.000
   3   3s1/2  1/2  -1   3      -3.93206718        25388.111     1.000
                                                     -2.068     0.000

   3   3p3/2 -3/2  -2  14      -2.01761914        -3599.712    -1.000
   3   3p3/2 -1/2  -2   4      -2.01653629        -1255.423    -0.287
   3   3p1/2 -1/2   1   5      -2.07699498        -6266.712     0.286
   3   3p3/2  1/2  -2   4      -2.01549099         1151.921     0.378
   3   3p1/2  1/2   1   4      -2.07804330         6370.679    -0.377
   3   3p3/2  3/2  -2   3      -2.01447959         3599.235     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.842
                                      (S)             4.868
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000986

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20650060     -2312160.827    -0.990
   4   1s1/2  1/2  -1   2    -430.20648237      2312161.003     0.990
                                                      0.176    -0.000

   4   2s1/2 -1/2  -1   7     -48.05125188      -209109.111    -0.998
   4   2s1/2  1/2  -1   3     -48.05039977       209113.752     0.998
                                                      4.640    -0.000

   4   2p3/2 -3/2  -2   9     -40.10591337       -35186.641    -0.998
   4   2p3/2 -1/2  -2   3     -40.10568885       -11739.475    -0.332
   4   2p1/2 -1/2   1   5     -40.73906994       -61873.902     0.331
   4   2p3/2  1/2  -2   3     -40.10546449        11718.579     0.334
   4   2p1/2  1/2   1   3     -40.73928951        61894.002    -0.333
   4   2p3/2  3/2  -2   3     -40.10524028        35187.424     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.49063389       -29941.440    -1.000
   4   3s1/2  1/2  -1   3      -4.48859205        29939.822     1.000
                                                     -1.618     0.000

   4   3p3/2 -3/2  -2  14      -2.38360138        -4284.753    -1.000
   4   3p3/2 -1/2  -2   4      -2.38292274        -1460.835    -0.310
   4   3p1/2 -1/2   1   5      -2.45898925        -7529.792     0.309
   4   3p3/2  1/2  -2   4      -2.38225605         1397.947     0.356
   4   3p1/2  1/2   1   4      -2.45965828         7593.035    -0.356
   4   3p3/2  3/2  -2   3      -2.38160067         4284.396     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      3.184
                                      (S)             3.199
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000291

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41111079      -345275.461    -0.997
   5   1s1/2  1/2  -1   2    -109.41110824       345275.490     0.997
                                                      0.029    -0.000

   5   2s1/2 -1/2  -1  12      -6.76844077       -23350.165    -1.000
   5   2s1/2  1/2  -1   2      -6.76843436        23350.185     1.000
                                                      0.020    -0.000

   5   2p3/2 -3/2  -2  18      -3.97936755        -3547.017    -1.000
   5   2p3/2 -1/2  -2   3      -3.97936457        -1182.613    -0.333
   5   2p1/2 -1/2   1   5      -4.01171475        -6010.188     0.333
   5   2p3/2  1/2  -2   3      -3.97936159         1182.067     0.333
   5   2p1/2  1/2   1   3      -4.01171771         6010.728    -0.333
   5   2p3/2  3/2  -2   2      -3.97935862         3547.022     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.049
                                      (S)             0.049
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64777096     -1761354.423    -0.992
   6   1s1/2  1/2  -1   2    -355.64776240      1761354.481     0.992
                                                      0.059    -0.000

   6   2s1/2 -1/2  -1   8     -38.16008261      -154129.057    -0.999
   6   2s1/2  1/2  -1   3     -38.15988722       154130.096     0.999
                                                      1.039    -0.000

   6   2p3/2 -3/2  -2  10     -31.29274473       -25846.002    -0.998
   6   2p3/2 -1/2  -2   3     -31.29269203        -8618.062    -0.332
   6   2p1/2 -1/2   1   5     -31.71563280       -45064.806     0.332
   6   2p3/2  1/2  -2   3     -31.29263934         8612.667     0.333
   6   2p1/2  1/2   1   3     -31.71568452        45070.024    -0.332
   6   2p3/2  3/2  -2   3     -31.29258666        25846.176     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.39133512       -21256.179    -1.000
   6   3s1/2  1/2  -1   3      -3.39074542        21256.120     1.000
                                                     -0.059     0.000

   6   3p3/2 -3/2  -2  14      -1.65757202        -2974.433    -1.000
   6   3p3/2 -1/2  -2   4      -1.65737332        -1001.887    -0.322
   6   3p1/2 -1/2   1   5      -1.70544003        -5190.456     0.322
   6   3p3/2  1/2  -2   3      -1.65717625          981.431     0.344
   6   3p1/2  1/2   1   3      -1.70563717         5210.911    -0.344
   6   3p3/2  3/2  -2   3      -1.65698077         2974.429     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.031
                                      (S)             1.039
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000539

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05545484     -2023734.267    -0.991
   7   1s1/2  1/2  -1   2    -392.05544942      2023734.402     0.991
                                                      0.135    -0.000

   7   2s1/2 -1/2  -1   7     -43.01131715      -180156.803    -0.998
   7   2s1/2  1/2  -1   3     -43.01048777       180161.388     0.998
                                                      4.584    -0.000

   7   2p3/2 -3/2  -2   9     -35.61527404       -30275.816    -0.998
   7   2p3/2 -1/2  -2   3     -35.61505597       -10102.712    -0.332
   7   2p1/2 -1/2   1   5     -36.13513454       -53003.394     0.331
   7   2p3/2  1/2  -2   3     -35.61483809        10081.463     0.334
   7   2p1/2  1/2   1   3     -36.13534789        53023.859    -0.333
   7   2p3/2  3/2  -2   3     -35.61462037        30276.590     0.998
                                                     -0.010    -0.000

   7   3s1/2 -1/2  -1  10      -3.95447955       -25414.812    -1.000
   7   3s1/2  1/2  -1   3      -3.95232041        25413.340     1.000
                                                     -1.473     0.000

   7   3p3/2 -3/2  -2  14      -2.03563267        -3605.736    -1.000
   7   3p3/2 -1/2  -2   4      -2.03491119        -1238.434    -0.302
   7   3p1/2 -1/2   1   5      -2.09579725        -6296.167     0.302
   7   3p3/2  1/2  -2   4      -2.03420645         1168.766     0.363
   7   3p1/2  1/2   1   4      -2.09650406         6366.160    -0.363
   7   3p3/2  3/2  -2   3      -2.03351735         3605.405     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      3.231
                                      (S)             3.247
  *********************************************************


          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    -430.22088938     -2312164.062    -0.990
   8   1s1/2  1/2  -1   2    -430.22091567      2312163.068     0.990
                                                     -0.994     0.000

   8   2s1/2 -1/2  -1   7     -48.06130788      -209129.600    -0.998
   8   2s1/2  1/2  -1   3     -48.06746105       209095.294     0.998
                                                    -34.307     0.000

   8   2p3/2 -3/2  -2   9     -40.11678159       -35190.201    -0.998
   8   2p3/2 -1/2  -2   4     -40.11837973       -11655.159    -0.339
   8   2p1/2 -1/2   1   5     -40.75359237       -61955.452     0.338
   8   2p3/2  1/2  -2   3     -40.11998577        11804.716     0.326
   8   2p1/2  1/2   1   3     -40.75202195        61811.775    -0.325
   8   2p3/2  3/2  -2   3     -40.12159981        35184.408     0.998
                                                      0.088     0.000

   8   3s1/2 -1/2  -1  11      -4.49466603       -29945.302    -1.000
   8   3s1/2  1/2  -1   3      -4.50907281        29960.496     1.000
                                                     15.194    -0.000

   8   3p3/2 -3/2  -2  13      -2.38720929        -4286.185    -1.000
   8   3p3/2 -1/2  -2   4      -2.39134018        -1264.163    -0.480
   8   3p1/2 -1/2   1   5      -2.47386488        -7735.087     0.480
   8   3p3/2  1/2  -2   4      -2.39593582         1709.572     0.158
   8   3p1/2  1/2   1   4      -2.46924737         7286.242    -0.158
   8   3p3/2  3/2  -2   3      -2.40120021         4289.621     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -20.019
                                      (S)           -20.107
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001320


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324634494
                  INT       -0.0324634494     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001376770
                  INT       -0.0001376770     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000025021
                  INT        0.0000025021     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241793835
                  INT       -0.0241793835     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007997733
                  INT       -0.0007997733     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000723651
                  INT       -0.0000723651     RAT   1.0000000000
 IT   3  charge   DNS        0.0010152367
                  INT        0.0010152367     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027886919
                  INT       -0.0027886919     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000503582
                  INT        0.0000503582     RAT   1.0000000000
 IT   4  charge   DNS        0.0151963028
                  INT        0.0151963028     RAT   1.0000000000
 IT   4  spin     DNS       -0.0026310961
                  INT       -0.0026310961     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000128834
                  INT        0.0000128834     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329326302
                  INT       -0.0329326302     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001670126
                  INT       -0.0001670126     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000026321
                  INT       -0.0000026321     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499762660
                  INT       -0.0499762660     RAT   1.0000000000
 IT   6  spin     DNS       -0.0007982774
                  INT       -0.0007982774     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000044441
                  INT        0.0000044441     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435756256
                  INT       -0.0435756256     RAT   1.0000000000
 IT   7  spin     DNS       -0.0007257143
                  INT       -0.0007257143     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000167215
                  INT       -0.0000167215     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275452404
                  INT       -0.0275452404     RAT   1.0000000000
 IT   8  spin     DNS        0.0047261626
                  INT        0.0047261626     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002945738
                  INT       -0.0002945738     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000016516
 <SCF>:     TOTDOSEF    30.2940118262  TOTDOSEFX   30.2940118262

 <CHRDNS>:  TOTNOS       9.0000016516  DQ           0.0000016516
 <CHRDNS>:  TOTDOS      30.2940118262  TOTDOSX     30.2940118262


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000165 els.
 E_F CORRECTION     -0.00000005
 NEW FERMI ENERGY    0.69922836


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0015  -0.0004  -0.00000  0.00000    -1.04 s      0.04
  p    1.5616   1.5346    0.0134  -0.0013   0.00048 -0.00001     0.00 ns     0.00
  d    1.4776   0.3218    0.0196   0.0004  -0.00143 -0.00002    -0.00 cor    0.04
  f    0.3698   0.0596    0.0039   0.0004  -0.00038  0.00000   -0.01
 sum   3.5373   2.9680    0.0384  -0.0009  -0.00133 -0.00003    -1.05 v+c   -1.01
 E_band         1.28638874 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.76 s      1.57
  p    2.6635   0.6620   -0.0184  -0.0012   0.00035 -0.00003    -0.03 ns    -0.01
  d   17.3230   2.6043   -0.4503  -0.0133   0.02584 -0.00021    -0.01 cor    1.56
  f    0.3788   0.0666    0.0038   0.0003  -0.00032  0.00001   -0.00
 sum  20.5310   3.8965   -0.4638  -0.0146   0.02587 -0.00024    -2.79 v+c   -1.23
 E_band         2.21883503 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1608   0.6065    0.0012  -0.0009  -0.00000  0.00000    -4.91 s      4.87
  p    2.4773   0.7279   -0.0096  -0.0019   0.00041 -0.00002    -0.00 ns    -0.03
  d   17.8040   3.5919   -0.1629  -0.0451   0.00953  0.00065     0.33 cor    4.84
  f    0.3653   0.0633    0.0037   0.0003  -0.00032  0.00001   -0.00
 sum  20.8073   4.9896   -0.1675  -0.0476   0.00962  0.00063    -4.59 v+c    0.25
 E_band         2.86841050 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0012  -0.0007  -0.00000  0.00000    -3.80 s      3.20
  p    2.4103   0.7693   -0.0074  -0.0016   0.00045 -0.00002    -0.01 ns    -0.01
  d   16.2718   4.5988    0.0833  -0.0396  -0.00024  0.00033     0.29 cor    3.18
  f    0.3522   0.0605    0.0037   0.0003  -0.00031  0.00001   -0.00
 sum  19.1946   6.0682    0.0807  -0.0416  -0.00010  0.00032    -3.52 v+c   -0.33
 E_band         3.50227198 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0048   0.0002  -0.00000 -0.00000     0.73 s      0.05
  p    1.4927   1.5393    0.0136  -0.0007  -0.00009  0.00001     0.01 ns     0.00
  d    1.9200   0.3695   -0.0122  -0.0011   0.00029 -0.00002     0.01 cor    0.05
  f    0.3391   0.0626   -0.0017  -0.0003  -0.00007 -0.00000    0.00
 sum   3.9909   3.0119    0.0046  -0.0020   0.00014 -0.00002     0.75 v+c    0.80
 E_band         1.26505229 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0041  -0.0003  -0.00000  0.00000    -1.30 s      1.04
  p    2.0725   0.7246    0.0033  -0.0015  -0.00012  0.00001     0.02 ns    -0.01
  d   11.9369   2.5905    0.1494  -0.0065  -0.00479  0.00008     0.04 cor    1.03
  f    0.3701   0.0687   -0.0015  -0.0004  -0.00008 -0.00001    0.00
 sum  14.5963   3.9358    0.1554  -0.0086  -0.00499  0.00008    -1.24 v+c   -0.21
 E_band         2.16211106 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0043  -0.0005  -0.00000  0.00000    -2.45 s      3.25
  p    1.9755   0.7830    0.0063  -0.0018  -0.00014  0.00001     0.03 ns    -0.02
  d   16.7970   3.5852    0.2515  -0.0199  -0.00912  0.00025     0.14 cor    3.23
  f    0.3552   0.0657   -0.0016  -0.0004  -0.00008 -0.00001    0.00
 sum  19.3470   5.0266    0.2604  -0.0225  -0.00934  0.00025    -2.28 v+c    0.95
 E_band         2.80472247 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0041   0.0019  -0.00000 -0.00000    11.20 s    -20.11
  p    1.9604   0.8149    0.0023   0.0018  -0.00006 -0.00002    -0.04 ns     0.09
  d   21.2282   4.6077    0.4107   0.1952   0.07203 -0.00270    -1.86 cor  -20.02
  f    0.3411   0.0627   -0.0012  -0.0002  -0.00007 -0.00000    0.00
 sum  23.7546   6.1069    0.4160   0.1987   0.07190 -0.00272     9.30 v+c  -10.72
 E_band         3.45534798 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2940   9.0000             0.0128           -0.00034
 E_band         4.88415252 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968022447309297     
 <SCF>:   QEL    21.896508381794465     
 <SCF>:   QEL    22.989552610414350     
 <SCF>:   QEL    24.068248521131625     
 <SCF>:   QEL    13.011854710171901     
 <SCF>:   QEL    21.935821505059081     
 <SCF>:   QEL    23.026580934275529     
 <SCF>:   QEL    24.106861900932927     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96802  -0.03198   0.00000    1  -0.00718   0.00503
       2   721  22  21.89651  -0.10349   0.00000    1  -0.00718   0.00503
       3   721  23  22.98955  -0.01045  -0.00000    1  -0.00718   0.00503
       4   721  24  24.06825   0.06825  -0.00000    1  -0.00718   0.00503
       5   721  13  13.01185   0.01185   0.00000    2   0.00718  -0.00503
       6   721  22  21.93582  -0.06418  -0.00000    2   0.00718  -0.00503
       7   721  23  23.02658   0.02658  -0.00000    2   0.00718  -0.00503
       8   721  24  24.10686   0.10686   0.00000    2   0.00718  -0.00503

     total energy       -3090.30210909

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  7.9234D-04     B =  4.7325D-04
     rms-error for type  2:  V =  8.9425D-04     B =  1.2769D-03
     rms-error for type  3:  V =  6.7937D-04     B =  1.3911D-03
     rms-error for type  4:  V =  6.6578D-04     B =  9.3032D-04
     rms-error for type  5:  V =  1.0029D-03     B =  2.5598D-04
     rms-error for type  6:  V =  1.8373D-04     B =  1.2829D-03
     rms-error for type  7:  V =  6.9308D-04     B =  2.8164D-03
     rms-error for type  8:  V =  1.3118D-03     B =  6.9567D-04
     iter.  33     average:  V =  1.3118D-03     B =  2.8164D-03

     execution time for last iteration        13.684 sec


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


 *******************************************************************************
  33 ERR 0.131E-02 0.282E-02 EF  0.69923 -0.00000 D  30.294 M   0.0128  -0.0003
     ETOT      -3090.30210909    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388288     2     2    core     -
          Al     1  13   2  s  1/2      -6.751589     2     4    core     -
          Al     1  13   2  p  1/2      -3.994677
          Al     1  13   2  p  3/2      -3.962353     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622793     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133337     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689195
          Ti     2  22   2  p  3/2     -31.266194     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370523     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686603
          Ti     2  22   3  p  3/2      -1.638500     6    18    core     -

          V      3  23   1  s  1/2    -392.031678     2     2    core     -
          V      3  23   2  s  1/2     -42.986960     2     4    core     -
          V      3  23   2  p  1/2     -36.111327
          V      3  23   2  p  3/2     -35.591033     6    10    core     -
          V      3  23   3  s  1/2      -3.933648     2    12    core     -
          V      3  23   3  p  1/2      -2.077465
          V      3  23   3  p  3/2      -2.016033     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205019     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050227     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738468
          Cr     4  24   2  p  3/2     -40.104874     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489599     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459297
          Cr     4  24   3  p  3/2      -2.382588     6    18    core     -

          Al     5  13   1  s  1/2    -109.410905     2     2    core     -
          Al     5  13   2  s  1/2      -6.768299     2     4    core     -
          Al     5  13   2  p  1/2      -4.011585
          Al     5  13   2  p  3/2      -3.979232     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647302     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159861     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715497
          Ti     6  22   2  p  3/2     -31.292507     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391050     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705544
          Ti     6  22   3  p  3/2      -1.657284     6    18    core     -

          V      7  23   1  s  1/2    -392.054808     2     2    core     -
          V      7  23   2  s  1/2     -43.010660     2     4    core     -
          V      7  23   2  p  1/2     -36.134951
          V      7  23   2  p  3/2     -35.614661     6    10    core     -
          V      7  23   3  s  1/2      -3.953396     2    12    core     -
          V      7  23   3  p  1/2      -2.096131
          V      7  23   3  p  3/2      -2.034572     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219751     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064009     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752326
          Cr     8  24   2  p  3/2     -40.118725     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501890     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471001
          Cr     8  24   3  p  3/2      -2.394217     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38829572      -345271.758    -0.997
   1   1s1/2  1/2  -1   2    -109.38827975       345271.784     0.997
                                                      0.026    -0.000

   1   2s1/2 -1/2  -1  12      -6.75159853       -23337.732    -1.000
   1   2s1/2  1/2  -1   3      -6.75157995        23337.730     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96236474        -3544.032    -1.000
   1   2p3/2 -1/2  -2   3      -3.96235720        -1182.037    -0.333
   1   2p1/2 -1/2   1   5      -3.99467352        -6004.761     0.332
   1   2p3/2  1/2  -2   3      -3.96234966         1180.654     0.334
   1   2p1/2  1/2   1   3      -3.99468105         6006.141    -0.334
   1   2p3/2  3/2  -2   3      -3.96234213         3544.035     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62279759     -1761355.536    -0.992
   2   1s1/2  1/2  -1   2    -355.62278861      1761355.589     0.992
                                                      0.053    -0.000

   2   2s1/2 -1/2  -1   8     -38.13347642      -154129.294    -0.999
   2   2s1/2  1/2  -1   3     -38.13319790       154130.779     0.999
                                                      1.485    -0.000

   2   2p3/2 -3/2  -2  10     -31.26630593       -25846.358    -0.998
   2   2p3/2 -1/2  -2   3     -31.26623137        -8619.312    -0.332
   2   2p1/2 -1/2   1   5     -31.68915865       -45064.439     0.331
   2   2p3/2  1/2  -2   3     -31.26615684         8611.683     0.333
   2   2p1/2  1/2   1   3     -31.68923178        45071.814    -0.332
   2   2p3/2  3/2  -2   3     -31.26608234        25846.610     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37093494       -21222.867    -1.000
   2   3s1/2  1/2  -1   3      -3.37011184        21222.689     1.000
                                                     -0.179     0.000

   2   3p3/2 -3/2  -2  14      -1.63890804        -2966.738    -1.000
   2   3p3/2 -1/2  -2   4      -1.63863264        -1003.400    -0.318
   2   3p1/2 -1/2   1   5      -1.68646947        -5173.205     0.318
   2   3p3/2  1/2  -2   3      -1.63836038          975.110     0.348
   2   3p1/2  1/2   1   3      -1.68674205         5201.531    -0.348
   2   3p3/2  3/2  -2   3      -1.63809115         2966.695     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.348
                                      (S)             1.359
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000696

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03168313     -2023733.331    -0.991
   3   1s1/2  1/2  -1   2    -392.03167222      2023733.509     0.991
                                                      0.178    -0.000

   3   2s1/2 -1/2  -1   7     -42.98753471      -180155.013    -0.998
   3   2s1/2  1/2  -1   3     -42.98638565       180161.320     0.998
                                                      6.307    -0.000

   3   2p3/2 -3/2  -2   9     -35.59148678       -30275.611    -0.998
   3   2p3/2 -1/2  -2   3     -35.59118422       -10106.823    -0.331
   3   2p1/2 -1/2   1   5     -36.11117890       -52999.323     0.330
   3   2p3/2  1/2  -2   3     -35.59088200        10077.348     0.334
   3   2p1/2  1/2   1   3     -36.11147487        53027.717    -0.333
   3   2p3/2  3/2  -2   3     -35.59058012        30276.677     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93514440       -25389.699    -1.000
   3   3s1/2  1/2  -1   3      -3.93215088        25387.753     1.000
                                                     -1.946     0.000

   3   3p3/2 -3/2  -2  14      -2.01749889        -3599.616    -1.000
   3   3p3/2 -1/2  -2   4      -2.01648988        -1251.477    -0.290
   3   3p1/2 -1/2   1   5      -2.07700698        -6270.497     0.290
   3   3p3/2  1/2  -2   4      -2.01551352         1154.829     0.375
   3   3p1/2  1/2   1   4      -2.07798619         6367.585    -0.374
   3   3p3/2  3/2  -2   3      -2.01456685         3599.165     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.514
                                      (S)             4.539
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000911

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20502822     -2312159.562    -0.990
   4   1s1/2  1/2  -1   2    -430.20501052      2312159.805     0.990
                                                      0.243    -0.000

   4   2s1/2 -1/2  -1   7     -48.05088362      -209105.867    -0.998
   4   2s1/2  1/2  -1   3     -48.04956954       209113.113     0.998
                                                      7.246    -0.000

   4   2p3/2 -3/2  -2   9     -40.10539044       -35185.990    -0.998
   4   2p3/2 -1/2  -2   3     -40.10504551       -11744.949    -0.331
   4   2p1/2 -1/2   1   5     -40.73829949       -61867.754     0.330
   4   2p3/2  1/2  -2   3     -40.10470094        11712.862     0.334
   4   2p1/2  1/2   1   3     -40.73863656        61898.601    -0.333
   4   2p3/2  3/2  -2   3     -40.10435674        35187.213     0.998
                                                     -0.018    -0.000

   4   3s1/2 -1/2  -1  11      -4.49115428       -29941.684    -1.000
   4   3s1/2  1/2  -1   3      -4.48804401        29938.765     1.000
                                                     -2.920     0.000

   4   3p3/2 -3/2  -2  14      -2.38410414        -4284.820    -1.000
   4   3p3/2 -1/2  -2   4      -2.38306611        -1478.609    -0.297
   4   3p1/2 -1/2   1   5      -2.45881681        -7511.699     0.297
   4   3p3/2  1/2  -2   4      -2.38205588         1383.231     0.368
   4   3p1/2  1/2   1   4      -2.45983123         7607.728    -0.367
   4   3p3/2  3/2  -2   3      -2.38107133         4284.168     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      4.549
                                      (S)             4.570
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000394

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41090365      -345275.237    -0.997
   5   1s1/2  1/2  -1   2    -109.41090561       345275.258     0.997
                                                      0.022    -0.000

   5   2s1/2 -1/2  -1  12      -6.76829984       -23350.190    -1.000
   5   2s1/2  1/2  -1   2      -6.76829868        23350.208     1.000
                                                      0.018    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923286        -3547.015    -1.000
   5   2p3/2 -1/2  -2   4      -3.97923206        -1182.413    -0.333
   5   2p1/2 -1/2   1   5      -4.01158438        -6010.384     0.333
   5   2p3/2  1/2  -2   3      -3.97923126         1182.266     0.333
   5   2p1/2  1/2   1   3      -4.01158517         6010.526    -0.333
   5   2p3/2  3/2  -2   2      -3.97923046         3547.020     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    -355.64730658     -1761353.902    -0.992
   6   1s1/2  1/2  -1   2    -355.64729774      1761353.956     0.992
                                                      0.053    -0.000

   6   2s1/2 -1/2  -1   8     -38.15992486      -154128.632    -0.999
   6   2s1/2  1/2  -1   3     -38.15979799       154129.290     0.999
                                                      0.658    -0.000

   6   2p3/2 -3/2  -2  10     -31.29255886       -25845.892    -0.998
   6   2p3/2 -1/2  -2   3     -31.29252417        -8617.092    -0.333
   6   2p1/2 -1/2   1   5     -31.71548014       -45065.450     0.332
   6   2p3/2  1/2  -2   3     -31.29248949         8613.541     0.333
   6   2p1/2  1/2   1   3     -31.71551422        45068.890    -0.332
   6   2p3/2  3/2  -2   2     -31.29245481        25846.002     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.39124353       -21256.222    -1.000
   6   3s1/2  1/2  -1   3      -3.39085736        21256.213     1.000
                                                     -0.010    -0.000

   6   3p3/2 -3/2  -2  14      -1.65747830        -2974.437    -1.000
   6   3p3/2 -1/2  -2   4      -1.65734773         -998.298    -0.326
   6   3p1/2 -1/2   1   5      -1.70548003        -5194.072     0.326
   6   3p3/2  1/2  -2   3      -1.65721787          984.821     0.340
   6   3p1/2  1/2   1   3      -1.70560987         5207.537    -0.340
   6   3p3/2  3/2  -2   3      -1.65708870         2974.446     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.697
                                      (S)             0.702
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000396

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05481073     -2023733.665    -0.991
   7   1s1/2  1/2  -1   2    -392.05480599      2023733.765     0.991
                                                      0.100    -0.000

   7   2s1/2 -1/2  -1   7     -43.01094374      -180156.709    -0.998
   7   2s1/2  1/2  -1   3     -43.01037713       180159.840     0.998
                                                      3.131    -0.000

   7   2p3/2 -3/2  -2   9     -35.61488439       -30275.756    -0.998
   7   2p3/2 -1/2  -2   3     -35.61473529       -10099.282    -0.332
   7   2p1/2 -1/2   1   5     -36.13487829       -53006.319     0.331
   7   2p3/2  1/2  -2   3     -35.61458628        10084.749     0.333
   7   2p1/2  1/2   1   3     -36.13502421        53020.316    -0.333
   7   2p3/2  3/2  -2   3     -35.61443735        30276.284     0.998
                                                     -0.007    -0.000

   7   3s1/2 -1/2  -1  10      -3.95413516       -25414.476    -1.000
   7   3s1/2  1/2  -1   3      -3.95265783        25413.472     1.000
                                                     -1.005     0.000

   7   3p3/2 -3/2  -2  14      -2.03529571        -3605.659    -1.000
   7   3p3/2 -1/2  -2   4      -2.03480527        -1226.511    -0.312
   7   3p1/2 -1/2   1   5      -2.09589610        -6308.095     0.312
   7   3p3/2  1/2  -2   3      -2.03432260         1178.822     0.354
   7   3p1/2  1/2   1   3      -2.09638017         6356.002    -0.354
   7   3p3/2  3/2  -2   3      -2.03384734         3605.437     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      2.216
                                      (S)             2.227
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000415

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21973771     -2312162.911    -0.990
   8   1s1/2  1/2  -1   2    -430.21976442      2312161.964     0.990
                                                     -0.947     0.000

   8   2s1/2 -1/2  -1   7     -48.06108740      -209127.074    -0.998
   8   2s1/2  1/2  -1   3     -48.06693075       209094.518     0.998
                                                    -32.556     0.000

   8   2p3/2 -3/2  -2   9     -40.11643657       -35189.681    -0.998
   8   2p3/2 -1/2  -2   4     -40.11795489       -11658.705    -0.339
   8   2p1/2 -1/2   1   5     -40.75307876       -61951.279     0.338
   8   2p3/2  1/2  -2   3     -40.11948032        11800.757     0.326
   8   2p1/2  1/2   1   3     -40.75158712        61814.808    -0.325
   8   2p3/2  3/2  -2   3     -40.12101298        35184.183     0.998
                                                      0.083     0.000

   8   3s1/2 -1/2  -1  11      -4.49504490       -29945.813    -1.000
   8   3s1/2  1/2  -1   3      -4.50873492        29960.114     1.000
                                                     14.301    -0.000

   8   3p3/2 -3/2  -2  14      -2.38756728        -4286.299    -1.000
   8   3p3/2 -1/2  -2   4      -2.39151729        -1269.969    -0.473
   8   3p1/2 -1/2   1   5      -2.47371133        -7729.205     0.473
   8   3p3/2  1/2  -2   4      -2.39589178         1692.851     0.167
   8   3p1/2  1/2   1   4      -2.46931624         7303.088    -0.167
   8   3p3/2  3/2  -2   3      -2.40086627         4289.534     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -19.118
                                      (S)           -19.202
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001267


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324660063
                  INT       -0.0324660063     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001311771
                  INT       -0.0001311771     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000026046
                  INT        0.0000026046     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241612051
                  INT       -0.0241612051     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007003214
                  INT       -0.0007003214     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000710111
                  INT       -0.0000710111     RAT   1.0000000000
 IT   3  charge   DNS        0.0010331922
                  INT        0.0010331922     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027285576
                  INT       -0.0027285576     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000515439
                  INT        0.0000515439     RAT   1.0000000000
 IT   4  charge   DNS        0.0151886786
                  INT        0.0151886786     RAT   1.0000000000
 IT   4  spin     DNS       -0.0026843153
                  INT       -0.0026843153     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000067299
                  INT        0.0000067299     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329326550
                  INT       -0.0329326550     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001597095
                  INT       -0.0001597095     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000018429
                  INT       -0.0000018429     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499833925
                  INT       -0.0499833925     RAT   1.0000000000
 IT   6  spin     DNS       -0.0007379683
                  INT       -0.0007379683     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000071190
                  INT        0.0000071190     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435819331
                  INT       -0.0435819331     RAT   1.0000000000
 IT   7  spin     DNS       -0.0005156841
                  INT       -0.0005156841     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000244870
                  INT       -0.0000244870     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275646841
                  INT       -0.0275646841     RAT   1.0000000000
 IT   8  spin     DNS        0.0046562170
                  INT        0.0046562170     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002859898
                  INT       -0.0002859898     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0002409813
 <SCF>:     TOTDOSEF    30.2911475937  TOTDOSEFX   30.2911475937

 <CHRDNS>:  TOTNOS       9.0002409813  DQ           0.0002409813
 <CHRDNS>:  TOTDOS      30.2911475937  TOTDOSX     30.2911475937


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00024098 els.
 E_F CORRECTION     -0.00000796
 NEW FERMI ENERGY    0.69922040


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0014  -0.0004  -0.00000  0.00000    -1.07 s      0.02
  p    1.5614   1.5347    0.0130  -0.0011   0.00045 -0.00001     0.00 ns     0.00
  d    1.4776   0.3218    0.0203   0.0005  -0.00132 -0.00002    -0.00 cor    0.02
  f    0.3698   0.0596    0.0041   0.0004  -0.00034  0.00000   -0.01
 sum   3.5371   2.9681    0.0387  -0.0006  -0.00121 -0.00002    -1.08 v+c   -1.06
 E_band         1.28637663 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0009  -0.0005  -0.00000  0.00000    -2.47 s      1.36
  p    2.6631   0.6619   -0.0168  -0.0010   0.00028 -0.00003    -0.03 ns    -0.01
  d   17.3234   2.6044   -0.4618  -0.0117   0.02522 -0.00022    -0.01 cor    1.35
  f    0.3787   0.0666    0.0040   0.0004  -0.00028  0.00001   -0.00
 sum  20.5311   3.8965   -0.4737  -0.0128   0.02522 -0.00025    -2.52 v+c   -1.17
 E_band         2.21882954 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0011  -0.0008  -0.00000  0.00000    -4.59 s      4.54
  p    2.4769   0.7278   -0.0084  -0.0016   0.00034 -0.00002    -0.01 ns    -0.02
  d   17.8002   3.5920   -0.1877  -0.0428   0.00912  0.00062     0.32 cor    4.51
  f    0.3653   0.0633    0.0039   0.0003  -0.00028  0.00001   -0.00
 sum  20.8031   4.9896   -0.1911  -0.0450   0.00919  0.00061    -4.28 v+c    0.23
 E_band         2.86842641 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0011  -0.0008  -0.00000  0.00000    -4.48 s      4.57
  p    2.4100   0.7692   -0.0059  -0.0016   0.00038 -0.00002    -0.00 ns    -0.02
  d   16.2640   4.5988    0.1231  -0.0507  -0.00553  0.00044     0.38 cor    4.55
  f    0.3522   0.0605    0.0039   0.0003  -0.00027  0.00001   -0.00
 sum  19.1864   6.0683    0.1221  -0.0527  -0.00543  0.00043    -4.11 v+c    0.44
 E_band         3.50222591 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0048   0.0002  -0.00000 -0.00000     0.84 s      0.04
  p    1.4925   1.5392    0.0133  -0.0005  -0.00013  0.00001     0.01 ns     0.00
  d    1.9198   0.3695   -0.0111  -0.0012   0.00048 -0.00002     0.01 cor    0.04
  f    0.3390   0.0626   -0.0015  -0.0004  -0.00002 -0.00000    0.00
 sum   3.9905   3.0118    0.0055  -0.0018   0.00033 -0.00001     0.86 v+c    0.90
 E_band         1.26501321 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0041  -0.0002  -0.00000  0.00000    -0.97 s      0.70
  p    2.0722   0.7246    0.0046  -0.0013  -0.00017  0.00001     0.02 ns    -0.01
  d   11.9362   2.5905    0.1622  -0.0047  -0.00583  0.00007     0.03 cor    0.70
  f    0.3700   0.0687   -0.0013  -0.0004  -0.00003 -0.00001    0.00
 sum  14.5952   3.9358    0.1696  -0.0066  -0.00603  0.00008    -0.91 v+c   -0.21
 E_band         2.16206810 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0042  -0.0004  -0.00000  0.00000    -1.70 s      2.23
  p    1.9752   0.7830    0.0072  -0.0015  -0.00018  0.00001     0.02 ns    -0.01
  d   16.7971   3.5853    0.2719  -0.0121  -0.00972  0.00011     0.07 cor    2.22
  f    0.3552   0.0657   -0.0014  -0.0004  -0.00003 -0.00000    0.00
 sum  19.3467   5.0266    0.2819  -0.0144  -0.00993  0.00012    -1.59 v+c    0.62
 E_band         2.80469451 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0041   0.0018  -0.00000 -0.00000    10.84 s    -19.20
  p    1.9602   0.8148    0.0036   0.0018  -0.00011 -0.00001    -0.04 ns     0.08
  d   21.2322   4.6077    0.4063   0.1873   0.06763 -0.00259    -1.78 cor  -19.12
  f    0.3411   0.0627   -0.0010  -0.0003  -0.00002 -0.00000    0.00
 sum  23.7584   6.1067    0.4129   0.1907   0.06749 -0.00261     9.02 v+c  -10.09
 E_band         3.45530216 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2911   9.0000             0.0120           -0.00033
 E_band         4.88409885 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968065568674133     
 <SCF>:   QEL    21.896500420317409     
 <SCF>:   QEL    22.989624579272164     
 <SCF>:   QEL    24.068261073648085     
 <SCF>:   QEL    13.011805733849720     
 <SCF>:   QEL    21.935801677564257     
 <SCF>:   QEL    23.026608028848898     
 <SCF>:   QEL    24.106722299013960     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96807  -0.03193  -0.00000    1  -0.00715   0.00501
       2   721  22  21.89650  -0.10350   0.00000    1  -0.00715   0.00501
       3   721  23  22.98962  -0.01038  -0.00000    1  -0.00715   0.00501
       4   721  24  24.06826   0.06826  -0.00000    1  -0.00715   0.00501
       5   721  13  13.01181   0.01181   0.00000    2   0.00715  -0.00501
       6   721  22  21.93580  -0.06420   0.00000    2   0.00715  -0.00501
       7   721  23  23.02661   0.02661   0.00000    2   0.00715  -0.00501
       8   721  24  24.10672   0.10672  -0.00000    2   0.00715  -0.00501

     total energy       -3090.30211171

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750885
 *******************************************************************************

     rms-error for type  1:  V =  1.5526D-04     B =  2.9256D-04
     rms-error for type  2:  V =  2.3420D-04     B =  1.0325D-03
     rms-error for type  3:  V =  1.3832D-04     B =  1.0805D-03
     rms-error for type  4:  V =  1.7330D-04     B =  5.9718D-04
     rms-error for type  5:  V =  2.3548D-04     B =  1.6271D-04
     rms-error for type  6:  V =  2.0064D-04     B =  8.1623D-04
     rms-error for type  7:  V =  2.4648D-04     B =  2.2454D-03
     rms-error for type  8:  V =  6.1234D-04     B =  5.7050D-04
     iter.  34     average:  V =  6.1234D-04     B =  2.2454D-03

     execution time for last iteration        13.683 sec


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


 *******************************************************************************
  34 ERR 0.612E-03 0.225E-02 EF  0.69922 -0.00001 D  30.291 M   0.0120  -0.0003
     ETOT      -3090.30211171    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.639

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.388253     2     2    core     -
          Al     1  13   2  s  1/2      -6.751588     2     4    core     -
          Al     1  13   2  p  1/2      -3.994678
          Al     1  13   2  p  3/2      -3.962354     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622557     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133272     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689110
          Ti     2  22   2  p  3/2     -31.266111     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370535     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686612
          Ti     2  22   3  p  3/2      -1.638509     6    18    core     -

          V      3  23   1  s  1/2    -392.031317     2     2    core     -
          V      3  23   2  s  1/2     -42.986807     2     4    core     -
          V      3  23   2  p  1/2     -36.111148
          V      3  23   2  p  3/2     -35.590856     6    10    core     -
          V      3  23   3  s  1/2      -3.933643     2    12    core     -
          V      3  23   3  p  1/2      -2.077462
          V      3  23   3  p  3/2      -2.016030     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204420     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049975     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738171
          Cr     4  24   2  p  3/2     -40.104580     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489591     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459289
          Cr     4  24   3  p  3/2      -2.382581     6    18    core     -

          Al     5  13   1  s  1/2    -109.410820     2     2    core     -
          Al     5  13   2  s  1/2      -6.768242     2     4    core     -
          Al     5  13   2  p  1/2      -4.011530
          Al     5  13   2  p  3/2      -3.979177     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647137     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159823     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715445
          Ti     6  22   2  p  3/2     -31.292455     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391056     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705548
          Ti     6  22   3  p  3/2      -1.657287     6    18    core     -

          V      7  23   1  s  1/2    -392.054565     2     2    core     -
          V      7  23   2  s  1/2     -43.010571     2     4    core     -
          V      7  23   2  p  1/2     -36.134843
          V      7  23   2  p  3/2     -35.614554     6    10    core     -
          V      7  23   3  s  1/2      -3.953396     2    12    core     -
          V      7  23   3  p  1/2      -2.096129
          V      7  23   3  p  3/2      -2.034570     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219274     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063843     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752120
          Cr     8  24   2  p  3/2     -40.118522     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501896     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471005
          Cr     8  24   3  p  3/2      -2.394220     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38826004      -345271.667    -0.997
   1   1s1/2  1/2  -1   2    -109.38824570       345271.688     0.997
                                                      0.021    -0.000

   1   2s1/2 -1/2  -1  12      -6.75159632       -23337.743    -1.000
   1   2s1/2  1/2  -1   3      -6.75157978        23337.739     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96236400        -3544.032    -1.000
   1   2p3/2 -1/2  -2   3      -3.96235734        -1181.956    -0.333
   1   2p1/2 -1/2   1   5      -3.99467452        -6004.840     0.332
   1   2p3/2  1/2  -2   3      -3.96235067         1180.734     0.334
   1   2p1/2  1/2   1   3      -3.99468118         6006.060    -0.334
   1   2p3/2  3/2  -2   3      -3.96234401         3544.034     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    -355.62256137     -1761355.293    -0.992
   2   1s1/2  1/2  -1   2    -355.62255314      1761355.342     0.992
                                                      0.049    -0.000

   2   2s1/2 -1/2  -1   8     -38.13340254      -154129.025    -0.999
   2   2s1/2  1/2  -1   3     -38.13314099       154130.420     0.999
                                                      1.395    -0.000

   2   2p3/2 -3/2  -2  10     -31.26621547       -25846.294    -0.998
   2   2p3/2 -1/2  -2   3     -31.26614549        -8619.054    -0.332
   2   2p1/2 -1/2   1   5     -31.68907595       -45064.540     0.331
   2   2p3/2  1/2  -2   3     -31.26607553         8611.892     0.333
   2   2p1/2  1/2   1   3     -31.68914460        45071.463    -0.332
   2   2p3/2  3/2  -2   3     -31.26600559        25846.530     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37092132       -21222.890    -1.000
   2   3s1/2  1/2  -1   3      -3.37014950        21222.714     1.000
                                                     -0.176     0.000

   2   3p3/2 -3/2  -2  14      -1.63889197        -2966.745    -1.000
   2   3p3/2 -1/2  -2   4      -1.63863408        -1002.469    -0.319
   2   3p1/2 -1/2   1   5      -1.68648738        -5174.147     0.319
   2   3p3/2  1/2  -2   3      -1.63837895          975.959     0.347
   2   3p1/2  1/2   1   3      -1.68674283         5200.694    -0.347
   2   3p3/2  3/2  -2   3      -1.63812648         2966.701     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.258
                                      (S)             1.268
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000644

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03132216     -2023733.034    -0.991
   3   1s1/2  1/2  -1   2    -392.03131201      2023733.205     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98736443      -180154.665    -0.998
   3   2s1/2  1/2  -1   3     -42.98624897       180160.789     0.998
                                                      6.124    -0.000

   3   2p3/2 -3/2  -2   9     -35.59129638       -30275.529    -0.998
   3   2p3/2 -1/2  -2   3     -35.59100272       -10106.354    -0.331
   3   2p1/2 -1/2   1   5     -36.11100430       -52999.574     0.330
   3   2p3/2  1/2  -2   3     -35.59070940        10077.747     0.334
   3   2p1/2  1/2   1   3     -36.11129156        53027.132    -0.333
   3   2p3/2  3/2  -2   3     -35.59041639        30276.564     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93509593       -25389.549    -1.000
   3   3s1/2  1/2  -1   3      -3.93219094        25387.653     1.000
                                                     -1.895     0.000

   3   3p3/2 -3/2  -2  14      -2.01745216        -3599.587    -1.000
   3   3p3/2 -1/2  -2   4      -2.01647407        -1249.834    -0.291
   3   3p1/2 -1/2   1   5      -2.07701610        -6272.095     0.291
   3   3p3/2  1/2  -2   4      -2.01552669         1156.064     0.373
   3   3p1/2  1/2   1   4      -2.07796626         6366.294    -0.373
   3   3p3/2  3/2  -2   3      -2.01460729         3599.147     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.376
                                      (S)             4.400
  *********************************************************


          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    -430.20442870     -2312159.056    -0.990
   4   1s1/2  1/2  -1   2    -430.20441118      2312159.333     0.990
                                                      0.276    -0.000

   4   2s1/2 -1/2  -1   7     -48.05074252      -209104.465    -0.998
   4   2s1/2  1/2  -1   3     -48.04920763       209112.955     0.998
                                                      8.490    -0.000

   4   2p3/2 -3/2  -2   9     -40.10518355       -35185.712    -0.998
   4   2p3/2 -1/2  -2   3     -40.10478101       -11747.581    -0.331
   4   2p1/2 -1/2   1   5     -40.73797497       -61864.870     0.330
   4   2p3/2  1/2  -2   3     -40.10437898        11710.142     0.334
   4   2p1/2  1/2   1   3     -40.73836822        61900.855    -0.333
   4   2p3/2  3/2  -2   3     -40.10397744        35187.145     0.998
                                                     -0.022    -0.000

   4   3s1/2 -1/2  -1  11      -4.49140217       -29941.792    -1.000
   4   3s1/2  1/2  -1   3      -4.48777997        29938.262     1.000
                                                     -3.530     0.000

   4   3p3/2 -3/2  -2  14      -2.38434453        -4284.850    -1.000
   4   3p3/2 -1/2  -2   4      -2.38313188        -1487.364    -0.291
   4   3p1/2 -1/2   1   5      -2.45873571        -7502.791     0.291
   4   3p3/2  1/2  -2   4      -2.38195709         1376.392     0.373
   4   3p1/2  1/2   1   4      -2.45991557         7614.552    -0.373
   4   3p3/2  3/2  -2   3      -2.38081681         4284.059     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      5.212
                                      (S)             5.236
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000444

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41081763      -345275.149    -0.997
   5   1s1/2  1/2  -1   2    -109.41082170       345275.168     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76824132       -23350.197    -1.000
   5   2s1/2  1/2  -1   2      -6.76824261        23350.214     1.000
                                                      0.018    -0.000

   5   2p3/2 -3/2  -2  18      -3.97917658        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97917679        -1182.319    -0.333
   5   2p1/2 -1/2   1   6      -4.01153010        -6010.474     0.333
   5   2p3/2  1/2  -2   3      -3.97917700         1182.358     0.333
   5   2p1/2  1/2   1   3      -4.01152988         6010.432    -0.333
   5   2p3/2  3/2  -2   2      -3.97917721         3547.018     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.036
                                      (S)             0.036
  *********************************************************


          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    -355.64714136     -1761353.707    -0.992
   6   1s1/2  1/2  -1   2    -355.64713244      1761353.758     0.992
                                                      0.051    -0.000

   6   2s1/2 -1/2  -1   8     -38.15987171      -154128.489    -0.999
   6   2s1/2  1/2  -1   3     -38.15977456       154128.982     0.999
                                                      0.494    -0.000

   6   2p3/2 -3/2  -2  10     -31.29249579       -25845.854    -0.998
   6   2p3/2 -1/2  -2   3     -31.29246892        -8616.674    -0.333
   6   2p1/2 -1/2   1   5     -31.71543166       -45065.745     0.332
   6   2p3/2  1/2  -2   3     -31.29244205         8613.923     0.333
   6   2p1/2  1/2   1   3     -31.71545808        45068.413    -0.332
   6   2p3/2  3/2  -2   2     -31.29241519        25845.936     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.39120454       -21256.256    -1.000
   6   3s1/2  1/2  -1   3      -3.39090655        21256.267     1.000
                                                      0.011    -0.000

   6   3p3/2 -3/2  -2  14      -1.65743803        -2974.442    -1.000
   6   3p3/2 -1/2  -2   4      -1.65733686         -996.758    -0.328
   6   3p1/2 -1/2   1   5      -1.70549786        -5195.631     0.328
   6   3p3/2  1/2  -2   3      -1.65723612          986.303     0.339
   6   3p1/2  1/2   1   3      -1.70559854         5206.068    -0.339
   6   3p3/2  3/2  -2   3      -1.65713579         2974.456     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.552
                                      (S)             0.556
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000334

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05456680     -2023733.434    -0.991
   7   1s1/2  1/2  -1   2    -392.05456242      2023733.519     0.991
                                                      0.085    -0.000

   7   2s1/2 -1/2  -1   7     -43.01079693      -180156.712    -0.998
   7   2s1/2  1/2  -1   3     -43.01034459       180159.212     0.998
                                                      2.500    -0.000

   7   2p3/2 -3/2  -2   9     -35.61473284       -30275.739    -0.998
   7   2p3/2 -1/2  -2   3     -35.61461373       -10097.794    -0.332
   7   2p1/2 -1/2   1   5     -36.13478496       -53007.607     0.331
   7   2p3/2  1/2  -2   3     -35.61449467        10086.184     0.333
   7   2p1/2  1/2   1   3     -36.13490155        53018.791    -0.332
   7   2p3/2  3/2  -2   3     -35.61437567        30276.160     0.998
                                                     -0.005    -0.000

   7   3s1/2 -1/2  -1  10      -3.95398593       -25414.344    -1.000
   7   3s1/2  1/2  -1   3      -3.95280508        25413.543     1.000
                                                     -0.802     0.000

   7   3p3/2 -3/2  -2  14      -2.03514947        -3605.628    -1.000
   7   3p3/2 -1/2  -2   4      -2.03475847        -1221.438    -0.316
   7   3p1/2 -1/2   1   5      -2.09594046        -6313.177     0.316
   7   3p3/2  1/2  -2   3      -2.03437242         1183.302     0.350
   7   3p1/2  1/2   1   3      -2.09632762         6351.485    -0.350
   7   3p3/2  3/2  -2   3      -2.03399113         3605.454     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.774
                                      (S)             1.783
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000341

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21926091     -2312162.451    -0.990
   8   1s1/2  1/2  -1   2    -430.21928777      2312161.527     0.990
                                                     -0.924     0.000

   8   2s1/2 -1/2  -1   7     -48.06099421      -209125.992    -0.998
   8   2s1/2  1/2  -1   3     -48.06669107       209094.263     0.998
                                                    -31.729     0.000

   8   2p3/2 -3/2  -2   9     -40.11629092       -35189.461    -0.998
   8   2p3/2 -1/2  -2   4     -40.11777146       -11660.393    -0.339
   8   2p1/2 -1/2   1   5     -40.75285392       -61949.350     0.338
   8   2p3/2  1/2  -2   3     -40.11925878        11798.895     0.326
   8   2p1/2  1/2   1   3     -40.75139954        61816.288    -0.325
   8   2p3/2  3/2  -2   3     -40.12075296        35184.102     0.998
                                                      0.081     0.000

   8   3s1/2 -1/2  -1  11      -4.49522043       -29945.998    -1.000
   8   3s1/2  1/2  -1   3      -4.50857078        29959.886     1.000
                                                     13.888    -0.000

   8   3p3/2 -3/2  -2  14      -2.38773479        -4286.341    -1.000
   8   3p3/2 -1/2  -2   4      -2.39159820        -1272.797    -0.470
   8   3p1/2 -1/2   1   5      -2.47363681        -7726.319     0.470
   8   3p3/2  1/2  -2   4      -2.39586747         1685.019     0.171
   8   3p1/2  1/2   1   4      -2.46934754         7310.957    -0.171
   8   3p3/2  3/2  -2   3      -2.40070556         4289.483     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -18.683
                                      (S)           -18.765
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001240


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324654346
                  INT       -0.0324654346     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001273492
                  INT       -0.0001273492     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000026334
                  INT        0.0000026334     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241639260
                  INT       -0.0241639260     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006579058
                  INT       -0.0006579058     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000699699
                  INT       -0.0000699699     RAT   1.0000000000
 IT   3  charge   DNS        0.0010376929
                  INT        0.0010376929     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027019533
                  INT       -0.0027019533     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000523435
                  INT        0.0000523435     RAT   1.0000000000
 IT   4  charge   DNS        0.0151885341
                  INT        0.0151885341     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027060956
                  INT       -0.0027060956     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000038048
                  INT        0.0000038048     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329319170
                  INT       -0.0329319170     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001559822
                  INT       -0.0001559822     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000014756
                  INT       -0.0000014756     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499853630
                  INT       -0.0499853630     RAT   1.0000000000
 IT   6  spin     DNS       -0.0007082054
                  INT       -0.0007082054     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000084832
                  INT        0.0000084832     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435808759
                  INT       -0.0435808759     RAT   1.0000000000
 IT   7  spin     DNS       -0.0004167647
                  INT       -0.0004167647     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000277673
                  INT       -0.0000277673     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275662128
                  INT       -0.0275662128     RAT   1.0000000000
 IT   8  spin     DNS        0.0046286190
                  INT        0.0046286190     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002817177
                  INT       -0.0002817177     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000937775
 <SCF>:     TOTDOSEF    30.2926995760  TOTDOSEFX   30.2926995760

 <CHRDNS>:  TOTNOS       9.0000937775  DQ           0.0000937775
 <CHRDNS>:  TOTDOS      30.2926995760  TOTDOSX     30.2926995760


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00009378 els.
 E_F CORRECTION     -0.00000310
 NEW FERMI ENERGY    0.69921731


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0013  -0.0004  -0.00000  0.00000    -1.08 s      0.02
  p    1.5615   1.5347    0.0129  -0.0010   0.00044 -0.00001     0.00 ns     0.00
  d    1.4776   0.3218    0.0206   0.0005  -0.00127 -0.00002    -0.01 cor    0.02
  f    0.3698   0.0596    0.0043   0.0004  -0.00032  0.00000   -0.01
 sum   3.5373   2.9681    0.0390  -0.0004  -0.00115 -0.00002    -1.09 v+c   -1.07
 E_band         1.28637278 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0008  -0.0004  -0.00000  0.00000    -2.34 s      1.27
  p    2.6635   0.6619   -0.0158  -0.0009   0.00025 -0.00003    -0.03 ns    -0.01
  d   17.3252   2.6044   -0.4664  -0.0110   0.02492 -0.00023    -0.02 cor    1.26
  f    0.3788   0.0666    0.0041   0.0004  -0.00026  0.00001   -0.01
 sum  20.5332   3.8965   -0.4771  -0.0120   0.02490 -0.00025    -2.39 v+c   -1.13
 E_band         2.21882344 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0010  -0.0008  -0.00000  0.00000    -4.44 s      4.40
  p    2.4772   0.7278   -0.0077  -0.0015   0.00031 -0.00002    -0.01 ns    -0.02
  d   17.8015   3.5920   -0.1978  -0.0419   0.00886  0.00061     0.31 cor    4.38
  f    0.3653   0.0633    0.0040   0.0004  -0.00027  0.00001   -0.01
 sum  20.8048   4.9896   -0.2004  -0.0438   0.00891  0.00060    -4.14 v+c    0.24
 E_band         2.86842900 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0011  -0.0009  -0.00000  0.00000    -4.81 s      5.24
  p    2.4103   0.7692   -0.0050  -0.0016   0.00035 -0.00002    -0.00 ns    -0.02
  d   16.2628   4.5989    0.1434  -0.0560  -0.00807  0.00049     0.42 cor    5.21
  f    0.3522   0.0605    0.0040   0.0004  -0.00026  0.00001   -0.01
 sum  19.1855   6.0683    0.1434  -0.0580  -0.00798  0.00048    -4.40 v+c    0.82
 E_band         3.50221157 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0048   0.0002  -0.00000 -0.00000     0.89 s      0.04
  p    1.4927   1.5392    0.0133  -0.0004  -0.00014  0.00001     0.01 ns     0.00
  d    1.9198   0.3695   -0.0105  -0.0012   0.00057 -0.00001     0.01 cor    0.04
  f    0.3390   0.0626   -0.0014  -0.0004   0.00000 -0.00000    0.00
 sum   3.9907   3.0118    0.0061  -0.0017   0.00043 -0.00001     0.91 v+c    0.95
 E_band         1.26499479 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0041  -0.0002  -0.00000  0.00000    -0.81 s      0.56
  p    2.0724   0.7246    0.0055  -0.0013  -0.00019  0.00001     0.02 ns    -0.00
  d   11.9366   2.5905    0.1685  -0.0038  -0.00631  0.00007     0.03 cor    0.55
  f    0.3700   0.0687   -0.0012  -0.0004  -0.00001 -0.00000    0.00
 sum  14.5960   3.9358    0.1770  -0.0057  -0.00651  0.00008    -0.76 v+c   -0.21
 E_band         2.16203544 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0042  -0.0003  -0.00000  0.00000    -1.36 s      1.78
  p    1.9755   0.7830    0.0078  -0.0014  -0.00020  0.00001     0.02 ns    -0.01
  d   16.7979   3.5852    0.2815  -0.0087  -0.01002  0.00006     0.05 cor    1.77
  f    0.3552   0.0657   -0.0013  -0.0004  -0.00001 -0.00000    0.00
 sum  19.3477   5.0266    0.2922  -0.0107  -0.01023  0.00006    -1.28 v+c    0.49
 E_band         2.80467233 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0041   0.0018  -0.00000 -0.00000    10.67 s    -18.77
  p    1.9605   0.8148    0.0043   0.0018  -0.00014 -0.00001    -0.04 ns     0.08
  d   21.2341   4.6077    0.4041   0.1836   0.06557 -0.00253    -1.74 cor  -18.68
  f    0.3411   0.0627   -0.0010  -0.0003  -0.00000 -0.00000    0.00
 sum  23.7606   6.1067    0.4116   0.1869   0.06543 -0.00255     8.89 v+c   -9.79
 E_band         3.45531138 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2927   9.0000             0.0115           -0.00032
 E_band         4.88407446 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968087575455794     
 <SCF>:   QEL    21.896486982681282     
 <SCF>:   QEL    22.989639975325900     
 <SCF>:   QEL    24.068289610389275     
 <SCF>:   QEL    13.011776728131156     
 <SCF>:   QEL    21.935765583071600     
 <SCF>:   QEL    23.026598399499374     
 <SCF>:   QEL    24.106724778071097     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96809  -0.03191  -0.00000    1  -0.00713   0.00499
       2   721  22  21.89649  -0.10351   0.00000    1  -0.00713   0.00499
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00713   0.00499
       4   721  24  24.06829   0.06829   0.00000    1  -0.00713   0.00499
       5   721  13  13.01178   0.01178   0.00000    2   0.00713  -0.00499
       6   721  22  21.93577  -0.06423  -0.00000    2   0.00713  -0.00499
       7   721  23  23.02660   0.02660  -0.00000    2   0.00713  -0.00499
       8   721  24  24.10672   0.10672   0.00000    2   0.00713  -0.00499

     total energy       -3090.30211249

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750884
 *******************************************************************************

     rms-error for type  1:  V =  2.2648D-04     B =  2.2144D-04
     rms-error for type  2:  V =  8.1698D-04     B =  9.3294D-04
     rms-error for type  3:  V =  6.4219D-05     B =  9.5557D-04
     rms-error for type  4:  V =  6.8481D-05     B =  4.3467D-04
     rms-error for type  5:  V =  9.1986D-05     B =  1.3250D-04
     rms-error for type  6:  V =  8.0657D-05     B =  6.2566D-04
     rms-error for type  7:  V =  3.8226D-04     B =  2.0102D-03
     rms-error for type  8:  V =  4.9488D-04     B =  5.1919D-04
     iter.  35     average:  V =  8.1698D-04     B =  2.0102D-03

     execution time for last iteration        13.698 sec


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


 *******************************************************************************
  35 ERR 0.817E-03 0.201E-02 EF  0.69922 -0.00000 D  30.293 M   0.0115  -0.0003
     ETOT      -3090.30211249    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.639

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.388215     2     2    core     -
          Al     1  13   2  s  1/2      -6.751578     2     4    core     -
          Al     1  13   2  p  1/2      -3.994669
          Al     1  13   2  p  3/2      -3.962345     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622373     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133205     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689030
          Ti     2  22   2  p  3/2     -31.266031     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370538     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686614
          Ti     2  22   3  p  3/2      -1.638511     6    18    core     -

          V      3  23   1  s  1/2    -392.031076     2     2    core     -
          V      3  23   2  s  1/2     -42.986698     2     4    core     -
          V      3  23   2  p  1/2     -36.111023
          V      3  23   2  p  3/2     -35.590733     6    10    core     -
          V      3  23   3  s  1/2      -3.933638     2    12    core     -
          V      3  23   3  p  1/2      -2.077457
          V      3  23   3  p  3/2      -2.016026     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204058     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049826     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737995
          Cr     4  24   2  p  3/2     -40.104406     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489587     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459285
          Cr     4  24   3  p  3/2      -2.382577     6    18    core     -

          Al     5  13   1  s  1/2    -109.410766     2     2    core     -
          Al     5  13   2  s  1/2      -6.768205     2     4    core     -
          Al     5  13   2  p  1/2      -4.011495
          Al     5  13   2  p  3/2      -3.979142     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647014     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159788     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715400
          Ti     6  22   2  p  3/2     -31.292411     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391057     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705549
          Ti     6  22   3  p  3/2      -1.657288     6    18    core     -

          V      7  23   1  s  1/2    -392.054405     2     2    core     -
          V      7  23   2  s  1/2     -43.010510     2     4    core     -
          V      7  23   2  p  1/2     -36.134771
          V      7  23   2  p  3/2     -35.614483     6    10    core     -
          V      7  23   3  s  1/2      -3.953394     2    12    core     -
          V      7  23   3  p  1/2      -2.096128
          V      7  23   3  p  3/2      -2.034569     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218981     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063745     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751997
          Cr     8  24   2  p  3/2     -40.118401     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501901     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471008
          Cr     8  24   3  p  3/2      -2.394224     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38822185      -345271.599    -0.997
   1   1s1/2  1/2  -1   2    -109.38820873       345271.616     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75158571       -23337.745    -1.000
   1   2s1/2  1/2  -1   3      -6.75157074        23337.741     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96235426        -3544.031    -1.000
   1   2p3/2 -1/2  -2   3      -3.96234827        -1181.893    -0.333
   1   2p1/2 -1/2   1   5      -3.99466611        -6004.899     0.332
   1   2p3/2  1/2  -2   3      -3.96234229         1180.795     0.334
   1   2p1/2  1/2   1   3      -3.99467209         6005.996    -0.333
   1   2p3/2  3/2  -2   3      -3.96233630         3544.032     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62237645     -1761355.128    -0.992
   2   1s1/2  1/2  -1   2    -355.62236891      1761355.173     0.992
                                                      0.045    -0.000

   2   2s1/2 -1/2  -1   8     -38.13332807      -154128.837    -0.999
   2   2s1/2  1/2  -1   3     -38.13308171       154130.152     0.999
                                                      1.315    -0.000

   2   2p3/2 -3/2  -2  10     -31.26612967       -25846.249    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606378        -8618.827    -0.332
   2   2p1/2 -1/2   1   5     -31.68899735       -45064.654     0.332
   2   2p3/2  1/2  -2   3     -31.26599792         8612.084     0.333
   2   2p1/2  1/2   1   3     -31.68906199        45071.171    -0.332
   2   2p3/2  3/2  -2   3     -31.26593207        25846.471     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37090048       -21222.860    -1.000
   2   3s1/2  1/2  -1   3      -3.37017465        21222.686     1.000
                                                     -0.174     0.000

   2   3p3/2 -3/2  -2  14      -1.63887088        -2966.739    -1.000
   2   3p3/2 -1/2  -2   4      -1.63862869        -1001.633    -0.320
   2   3p1/2 -1/2   1   5      -1.68649664        -5174.972     0.320
   2   3p3/2  1/2  -2   3      -1.63838892          976.720     0.346
   2   3p1/2  1/2   1   3      -1.68673671         5199.922    -0.346
   2   3p3/2  3/2  -2   3      -1.63815152         2966.696     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.177
                                      (S)             1.186
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000597

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03108111     -2023732.846    -0.991
   3   1s1/2  1/2  -1   2    -392.03107162      2023733.011     0.991
                                                      0.165    -0.000

   3   2s1/2 -1/2  -1   7     -42.98724060      -180154.460    -0.998
   3   2s1/2  1/2  -1   3     -42.98615541       180160.419     0.998
                                                      5.959    -0.000

   3   2p3/2 -3/2  -2   9     -35.59116053       -30275.480    -0.998
   3   2p3/2 -1/2  -2   3     -35.59087491       -10105.941    -0.331
   3   2p1/2 -1/2   1   5     -36.11088317       -52999.843     0.330
   3   2p3/2  1/2  -2   3     -35.59058959        10078.115     0.334
   3   2p1/2  1/2   1   3     -36.11116258        53026.648    -0.333
   3   2p3/2  3/2  -2   3     -35.59030458        30276.487     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.93505064       -25389.424    -1.000
   3   3s1/2  1/2  -1   3      -3.93222542        25387.575     1.000
                                                     -1.849     0.000

   3   3p3/2 -3/2  -2  14      -2.01740879        -3599.562    -1.000
   3   3p3/2 -1/2  -2   4      -2.01645850        -1248.359    -0.292
   3   3p1/2 -1/2   1   5      -2.07702311        -6273.532     0.292
   3   3p3/2  1/2  -2   4      -2.01553722         1157.182     0.372
   3   3p1/2  1/2   1   4      -2.07794711         6365.130    -0.372
   3   3p3/2  3/2  -2   3      -2.01464243         3599.132     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.252
                                      (S)             4.276
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000851

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20406713     -2312158.745    -0.990
   4   1s1/2  1/2  -1   2    -430.20404970      2312159.048     0.990
                                                      0.304    -0.000

   4   2s1/2 -1/2  -1   7     -48.05068696      -209103.461    -0.998
   4   2s1/2  1/2  -1   3     -48.04896555       209113.001     0.998
                                                      9.540    -0.000

   4   2p3/2 -3/2  -2   9     -40.10508209       -35185.518    -0.998
   4   2p3/2 -1/2  -2   3     -40.10463088       -11749.820    -0.331
   4   2p1/2 -1/2   1   5     -40.73777496       -61862.501     0.330
   4   2p3/2  1/2  -2   3     -40.10418028        11707.860     0.335
   4   2p1/2  1/2   1   3     -40.73821566        61902.827    -0.333
   4   2p3/2  3/2  -2   3     -40.10373032        35187.128     0.998
                                                     -0.024    -0.000

   4   3s1/2 -1/2  -1  11      -4.49161419       -29941.952    -1.000
   4   3s1/2  1/2  -1   3      -4.48755944        29937.909     1.000
                                                     -4.043     0.000

   4   3p3/2 -3/2  -2  14      -2.38454954        -4284.889    -1.000
   4   3p3/2 -1/2  -2   4      -2.38318816        -1494.886    -0.286
   4   3p1/2 -1/2   1   5      -2.45867045        -7495.170     0.286
   4   3p3/2  1/2  -2   4      -2.38187439         1370.727     0.378
   4   3p1/2  1/2   1   4      -2.45999003         7620.235    -0.378
   4   3p3/2  3/2  -2   3      -2.38060356         4283.981     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      5.775
                                      (S)             5.801
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000487

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41076296      -345275.088    -0.997
   5   1s1/2  1/2  -1   2    -109.41076868       345275.103     0.997
                                                      0.016    -0.000

   5   2s1/2 -1/2  -1  12      -6.76820378       -23350.207    -1.000
   5   2s1/2  1/2  -1   2      -6.76820700        23350.224     1.000
                                                      0.017    -0.000

   5   2p3/2 -3/2  -2  18      -3.97914082        -3547.015    -1.000
   5   2p3/2 -1/2  -2   4      -3.97914183        -1182.246    -0.333
   5   2p1/2 -1/2   1   5      -4.01149594        -6010.547     0.333
   5   2p3/2  1/2  -2   3      -3.97914284         1182.431     0.333
   5   2p1/2  1/2   1   3      -4.01149492         6010.359    -0.333
   5   2p3/2  3/2  -2   2      -3.97914384         3547.018     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.033
                                      (S)             0.033
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64701857     -1761353.573    -0.992
   6   1s1/2  1/2  -1   2    -355.64700959      1761353.622     0.992
                                                      0.049    -0.000

   6   2s1/2 -1/2  -1   8     -38.15982383      -154128.397    -0.999
   6   2s1/2  1/2  -1   3     -38.15975166       154128.753     0.999
                                                      0.355    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244145       -25845.829    -0.998
   6   2p3/2 -1/2  -2   3     -31.29242115        -8616.326    -0.333
   6   2p1/2 -1/2   1   5     -31.71538972       -45066.006     0.332
   6   2p3/2  1/2  -2   3     -31.29240086         8614.247     0.333
   6   2p1/2  1/2   1   3     -31.71540970        45068.025    -0.332
   6   2p3/2  3/2  -2   2     -31.29238056        25845.887     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.39116896       -21256.260    -1.000
   6   3s1/2  1/2  -1   3      -3.39094513        21256.289     1.000
                                                      0.029    -0.000

   6   3p3/2 -3/2  -2  14      -1.65740218        -2974.442    -1.000
   6   3p3/2 -1/2  -2   4      -1.65732569         -995.467    -0.329
   6   3p1/2 -1/2   1   5      -1.70551086        -5196.928     0.329
   6   3p3/2  1/2  -2   3      -1.65724944          987.555     0.337
   6   3p1/2  1/2   1   3      -1.70558702         5204.818    -0.337
   6   3p3/2  3/2  -2   3      -1.65717344         2974.460     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.430
                                      (S)             0.433
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000282

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05440683     -2023733.286    -0.991
   7   1s1/2  1/2  -1   2    -392.05440272      2023733.357     0.991
                                                      0.071    -0.000

   7   2s1/2 -1/2  -1   7     -43.01068529      -180156.790    -0.998
   7   2s1/2  1/2  -1   3     -43.01033564       180158.723     0.998
                                                      1.932    -0.000

   7   2p3/2 -3/2  -2   9     -35.61462121       -30275.741    -0.998
   7   2p3/2 -1/2  -2   3     -35.61452904       -10096.464    -0.332
   7   2p1/2 -1/2   1   5     -36.13472598       -53008.793     0.331
   7   2p3/2  1/2  -2   3     -35.61443690        10087.478     0.333
   7   2p1/2  1/2   1   3     -36.13481622        53017.450    -0.332
   7   2p3/2  3/2  -2   3     -35.61434479        30276.067     0.998
                                                     -0.004    -0.000

   7   3s1/2 -1/2  -1  10      -3.95385165       -25414.232    -1.000
   7   3s1/2  1/2  -1   3      -3.95293718        25413.614     1.000
                                                     -0.618     0.000

   7   3p3/2 -3/2  -2  14      -2.03501800        -3605.602    -1.000
   7   3p3/2 -1/2  -2   4      -2.03471580        -1216.938    -0.320
   7   3p1/2 -1/2   1   5      -2.09598078        -6317.688     0.320
   7   3p3/2  1/2  -2   3      -2.03441657         1187.382     0.346
   7   3p1/2  1/2   1   3      -2.09628085         6347.374    -0.346
   7   3p3/2  3/2  -2   3      -2.03412021         3605.470     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.378
                                      (S)             1.385
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000274

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21896786     -2312162.160    -0.990
   8   1s1/2  1/2  -1   2    -430.21899477      2312161.255     0.990
                                                     -0.905     0.000

   8   2s1/2 -1/2  -1   7     -48.06095987      -209125.213    -0.998
   8   2s1/2  1/2  -1   3     -48.06653038       209094.197     0.998
                                                    -31.017     0.000

   8   2p3/2 -3/2  -2   9     -40.11621978       -35189.306    -0.998
   8   2p3/2 -1/2  -2   4     -40.11766773       -11661.862    -0.339
   8   2p1/2 -1/2   1   5     -40.75271515       -61947.745     0.338
   8   2p3/2  1/2  -2   3     -40.11912215        11797.301     0.327
   8   2p1/2  1/2   1   3     -40.75129292        61817.624    -0.326
   8   2p3/2  3/2  -2   3     -40.12058314        35184.067     0.998
                                                      0.079     0.000

   8   3s1/2 -1/2  -1  11      -4.49537273       -29946.190    -1.000
   8   3s1/2  1/2  -1   3      -4.50843008        29959.726     1.000
                                                     13.536    -0.000

   8   3p3/2 -3/2  -2  14      -2.38788010        -4286.384    -1.000
   8   3p3/2 -1/2  -2   4      -2.39166836        -1275.281    -0.468
   8   3p1/2 -1/2   1   5      -2.47357379        -7723.801     0.467
   8   3p3/2  1/2  -2   4      -2.39584666         1678.315     0.175
   8   3p1/2  1/2   1   4      -2.46937600         7317.706    -0.175
   8   3p3/2  3/2  -2   3      -2.40056762         4289.446     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -18.305
                                      (S)           -18.386
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001217


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324654236
                  INT       -0.0324654236     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001242627
                  INT       -0.0001242627     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000026641
                  INT        0.0000026641     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241612934
                  INT       -0.0241612934     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006202542
                  INT       -0.0006202542     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000691994
                  INT       -0.0000691994     RAT   1.0000000000
 IT   3  charge   DNS        0.0010428119
                  INT        0.0010428119     RAT   1.0000000000
 IT   3  spin     DNS       -0.0026782419
                  INT       -0.0026782419     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000529264
                  INT        0.0000529264     RAT   1.0000000000
 IT   4  charge   DNS        0.0151869572
                  INT        0.0151869572     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027250740
                  INT       -0.0027250740     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000012856
                  INT        0.0000012856     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329315373
                  INT       -0.0329315373     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001528498
                  INT       -0.0001528498     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000011595
                  INT       -0.0000011595     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499869282
                  INT       -0.0499869282     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006833225
                  INT       -0.0006833225     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000096376
                  INT        0.0000096376     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435807969
                  INT       -0.0435807969     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003312400
                  INT       -0.0003312400     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000307605
                  INT       -0.0000307605     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275699356
                  INT       -0.0275699356     RAT   1.0000000000
 IT   8  spin     DNS        0.0046019264
                  INT        0.0046019264     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002780811
                  INT       -0.0002780811     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000506191
 <SCF>:     TOTDOSEF    30.2930328928  TOTDOSEFX   30.2930328928

 <CHRDNS>:  TOTNOS       9.0000506191  DQ           0.0000506191
 <CHRDNS>:  TOTDOS      30.2930328928  TOTDOSX     30.2930328928


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00005062 els.
 E_F CORRECTION     -0.00000167
 NEW FERMI ENERGY    0.69921564


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0012  -0.0004  -0.00000  0.00000    -1.09 s      0.01
  p    1.5616   1.5347    0.0128  -0.0009   0.00043 -0.00001     0.00 ns     0.00
  d    1.4776   0.3218    0.0208   0.0005  -0.00122 -0.00002    -0.01 cor    0.01
  f    0.3698   0.0596    0.0044   0.0004  -0.00031  0.00000   -0.01
 sum   3.5374   2.9681    0.0392  -0.0003  -0.00110 -0.00002    -1.10 v+c   -1.09
 E_band         1.28636939 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0008  -0.0004  -0.00000  0.00000    -2.22 s      1.19
  p    2.6636   0.6619   -0.0150  -0.0008   0.00022 -0.00003    -0.03 ns    -0.01
  d   17.3259   2.6044   -0.4704  -0.0104   0.02465 -0.00023    -0.02 cor    1.18
  f    0.3788   0.0666    0.0042   0.0004  -0.00025  0.00001   -0.01
 sum  20.5340   3.8965   -0.4803  -0.0113   0.02463 -0.00025    -2.27 v+c   -1.10
 E_band         2.21883863 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0010  -0.0008  -0.00000  0.00000    -4.31 s      4.28
  p    2.4773   0.7278   -0.0070  -0.0014   0.00029 -0.00002    -0.01 ns    -0.02
  d   17.8015   3.5920   -0.2068  -0.0410   0.00866  0.00060     0.31 cor    4.25
  f    0.3653   0.0633    0.0041   0.0004  -0.00025  0.00001   -0.01
 sum  20.8049   4.9897   -0.2088  -0.0428   0.00870  0.00059    -4.02 v+c    0.24
 E_band         2.86844189 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0010  -0.0009  -0.00000  0.00000    -5.09 s      5.80
  p    2.4104   0.7692   -0.0042  -0.0016   0.00032 -0.00002    -0.00 ns    -0.03
  d   16.2612   4.5989    0.1603  -0.0604  -0.01023  0.00053     0.46 cor    5.77
  f    0.3522   0.0605    0.0041   0.0004  -0.00024  0.00001   -0.01
 sum  19.1840   6.0683    0.1611  -0.0626  -0.01015  0.00052    -4.64 v+c    1.13
 E_band         3.50219071 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0047   0.0003  -0.00000 -0.00000     0.94 s      0.03
  p    1.4928   1.5392    0.0132  -0.0004  -0.00016  0.00001     0.01 ns    -0.00
  d    1.9198   0.3695   -0.0100  -0.0012   0.00065 -0.00001     0.01 cor    0.03
  f    0.3390   0.0626   -0.0014  -0.0004   0.00002 -0.00000    0.00
 sum   3.9907   3.0118    0.0066  -0.0017   0.00051 -0.00001     0.96 v+c    0.99
 E_band         1.26498626 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0041  -0.0002  -0.00000  0.00000    -0.68 s      0.43
  p    2.0725   0.7246    0.0061  -0.0012  -0.00020  0.00001     0.02 ns    -0.00
  d   11.9367   2.5905    0.1738  -0.0031  -0.00673  0.00008     0.03 cor    0.43
  f    0.3700   0.0687   -0.0011  -0.0004   0.00001 -0.00000    0.00
 sum  14.5962   3.9358    0.1829  -0.0049  -0.00692  0.00008    -0.63 v+c   -0.20
 E_band         2.16202385 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0042  -0.0003  -0.00000  0.00000    -1.06 s      1.39
  p    1.9756   0.7830    0.0082  -0.0013  -0.00022  0.00001     0.02 ns    -0.01
  d   16.7983   3.5852    0.2898  -0.0056  -0.01026  0.00000     0.02 cor    1.38
  f    0.3552   0.0657   -0.0012  -0.0004   0.00001 -0.00000    0.00
 sum  19.3482   5.0266    0.3011  -0.0075  -0.01046  0.00001    -1.01 v+c    0.37
 E_band         2.80466357 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0041   0.0018  -0.00000 -0.00000    10.52 s    -18.39
  p    1.9606   0.8148    0.0049   0.0018  -0.00016 -0.00001    -0.04 ns     0.08
  d   21.2357   4.6077    0.4022   0.1804   0.06379 -0.00249    -1.71 cor  -18.31
  f    0.3411   0.0627   -0.0009  -0.0003   0.00002 -0.00000    0.00
 sum  23.7623   6.1067    0.4104   0.1836   0.06365 -0.00250     8.77 v+c   -9.53
 E_band         3.45531316 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2930   9.0000             0.0111           -0.00031
 E_band         4.88406413 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968093089015488     
 <SCF>:   QEL    21.896512478353383     
 <SCF>:   QEL    22.989669263228464     
 <SCF>:   QEL    24.068284152187939     
 <SCF>:   QEL    13.011765706422175     
 <SCF>:   QEL    21.935758511464723     
 <SCF>:   QEL    23.026597823786904     
 <SCF>:   QEL    24.106700440862465     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96809  -0.03191   0.00000    1  -0.00712   0.00499
       2   721  22  21.89651  -0.10349  -0.00000    1  -0.00712   0.00499
       3   721  23  22.98967  -0.01033   0.00000    1  -0.00712   0.00499
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00712   0.00499
       5   721  13  13.01177   0.01177   0.00000    2   0.00712  -0.00499
       6   721  22  21.93576  -0.06424  -0.00000    2   0.00712  -0.00499
       7   721  23  23.02660   0.02660   0.00000    2   0.00712  -0.00499
       8   721  24  24.10670   0.10670  -0.00000    2   0.00712  -0.00499

     total energy       -3090.30211304

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750884
 *******************************************************************************

     rms-error for type  1:  V =  3.1522D-04     B =  1.6538D-04
     rms-error for type  2:  V =  7.3077D-04     B =  8.3596D-04
     rms-error for type  3:  V =  2.1961D-04     B =  8.3948D-04
     rms-error for type  4:  V =  1.8481D-04     B =  2.9701D-04
     rms-error for type  5:  V =  3.0798D-04     B =  1.1230D-04
     rms-error for type  6:  V =  6.4739D-05     B =  4.6228D-04
     rms-error for type  7:  V =  5.1236D-04     B =  1.7928D-03
     rms-error for type  8:  V =  8.3833D-04     B =  4.8204D-04
     iter.  36     average:  V =  8.3833D-04     B =  1.7928D-03

     execution time for last iteration        13.680 sec


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


 *******************************************************************************
  36 ERR 0.838E-03 0.179E-02 EF  0.69922 -0.00000 D  30.293 M   0.0111  -0.0003
     ETOT      -3090.30211304    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.639

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.388210     2     2    core     -
          Al     1  13   2  s  1/2      -6.751573     2     4    core     -
          Al     1  13   2  p  1/2      -3.994664
          Al     1  13   2  p  3/2      -3.962340     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622393     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689036
          Ti     2  22   2  p  3/2     -31.266037     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370535     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686612
          Ti     2  22   3  p  3/2      -1.638509     6    18    core     -

          V      3  23   1  s  1/2    -392.031120     2     2    core     -
          V      3  23   2  s  1/2     -42.986719     2     4    core     -
          V      3  23   2  p  1/2     -36.111047
          V      3  23   2  p  3/2     -35.590756     6    10    core     -
          V      3  23   3  s  1/2      -3.933639     2    12    core     -
          V      3  23   3  p  1/2      -2.077458
          V      3  23   3  p  3/2      -2.016026     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204091     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049835     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738006
          Cr     4  24   2  p  3/2     -40.104417     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489585     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459284
          Cr     4  24   3  p  3/2      -2.382575     6    18    core     -

          Al     5  13   1  s  1/2    -109.410766     2     2    core     -
          Al     5  13   2  s  1/2      -6.768204     2     4    core     -
          Al     5  13   2  p  1/2      -4.011495
          Al     5  13   2  p  3/2      -3.979142     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647027     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159792     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715405
          Ti     6  22   2  p  3/2     -31.292416     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391057     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705548
          Ti     6  22   3  p  3/2      -1.657288     6    18    core     -

          V      7  23   1  s  1/2    -392.054426     2     2    core     -
          V      7  23   2  s  1/2     -43.010520     2     4    core     -
          V      7  23   2  p  1/2     -36.134782
          V      7  23   2  p  3/2     -35.614494     6    10    core     -
          V      7  23   3  s  1/2      -3.953395     2    12    core     -
          V      7  23   3  p  1/2      -2.096128
          V      7  23   3  p  3/2      -2.034569     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218993     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063743     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751997
          Cr     8  24   2  p  3/2     -40.118401     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501901     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471009
          Cr     8  24   3  p  3/2      -2.394224     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38821597      -345271.598    -0.997
   1   1s1/2  1/2  -1   2    -109.38820355       345271.614     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75157993       -23337.745    -1.000
   1   2s1/2  1/2  -1   3      -6.75156585        23337.740     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96234850        -3544.031    -1.000
   1   2p3/2 -1/2  -2   3      -3.96234288        -1181.859    -0.333
   1   2p1/2 -1/2   1   5      -3.99466109        -6004.933     0.333
   1   2p3/2  1/2  -2   3      -3.96233727         1180.830     0.334
   1   2p1/2  1/2   1   3      -3.99466670         6005.961    -0.333
   1   2p3/2  3/2  -2   3      -3.96233167         3544.032     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62239672     -1761355.150    -0.992
   2   1s1/2  1/2  -1   2    -355.62238954      1761355.193     0.992
                                                      0.044    -0.000

   2   2s1/2 -1/2  -1   8     -38.13332892      -154128.883    -0.999
   2   2s1/2  1/2  -1   3     -38.13308957       154130.161     0.999
                                                      1.278    -0.000

   2   2p3/2 -3/2  -2  10     -31.26613294       -25846.259    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606895        -8618.732    -0.332
   2   2p1/2 -1/2   1   5     -31.68900451       -45064.759     0.332
   2   2p3/2  1/2  -2   3     -31.26600497         8612.183     0.333
   2   2p1/2  1/2   1   3     -31.68906728        45071.090    -0.332
   2   2p3/2  3/2  -2   3     -31.26594101        25846.475     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37088723       -21222.860    -1.000
   2   3s1/2  1/2  -1   3      -3.37018253        21222.687     1.000
                                                     -0.173     0.000

   2   3p3/2 -3/2  -2  14      -1.63885779        -2966.739    -1.000
   2   3p3/2 -1/2  -2   4      -1.63862280        -1001.250    -0.320
   2   3p1/2 -1/2   1   5      -1.68649753        -5175.355     0.320
   2   3p3/2  1/2  -2   3      -1.63839010          977.071     0.346
   2   3p1/2  1/2   1   3      -1.68673054         5199.571    -0.346
   2   3p3/2  3/2  -2   3      -1.63815962         2966.696     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.140
                                      (S)             1.149
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000575

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03112505     -2023732.877    -0.991
   3   1s1/2  1/2  -1   2    -392.03111593      2023733.040     0.991
                                                      0.162    -0.000

   3   2s1/2 -1/2  -1   7     -42.98725543      -180154.543    -0.998
   3   2s1/2  1/2  -1   3     -42.98618295       180160.434     0.998
                                                      5.891    -0.000

   3   2p3/2 -3/2  -2   9     -35.59117935       -30275.496    -0.998
   3   2p3/2 -1/2  -2   3     -35.59089711       -10105.779    -0.331
   3   2p1/2 -1/2   1   5     -36.11090892       -53000.021     0.330
   3   2p3/2  1/2  -2   3     -35.59061517        10078.283     0.334
   3   2p1/2  1/2   1   3     -36.11118502        53026.509    -0.333
   3   2p3/2  3/2  -2   3     -35.59033353        30276.492     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.93503507       -25389.447    -1.000
   3   3s1/2  1/2  -1   3      -3.93224327        25387.617     1.000
                                                     -1.830     0.000

   3   3p3/2 -3/2  -2  14      -2.01739290        -3599.566    -1.000
   3   3p3/2 -1/2  -2   4      -2.01645426        -1247.747    -0.293
   3   3p1/2 -1/2   1   5      -2.07702863        -6274.160     0.293
   3   3p3/2  1/2  -2   4      -2.01554393         1157.657     0.372
   3   3p1/2  1/2   1   4      -2.07794165         6364.666    -0.372
   3   3p3/2  3/2  -2   3      -2.01465947         3599.140     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.200
                                      (S)             4.223
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000838

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20409948     -2312158.772    -0.990
   4   1s1/2  1/2  -1   2    -430.20408196      2312159.095     0.990
                                                      0.322    -0.000

   4   2s1/2 -1/2  -1   7     -48.05075593      -209103.166    -0.998
   4   2s1/2  1/2  -1   3     -48.04891334       209113.386     0.998
                                                     10.220    -0.000

   4   2p3/2 -3/2  -2   9     -40.10514048       -35185.471    -0.998
   4   2p3/2 -1/2  -2   3     -40.10465760       -11751.303    -0.331
   4   2p1/2 -1/2   1   5     -40.73777086       -61861.099     0.330
   4   2p3/2  1/2  -2   3     -40.10417544        11706.403     0.335
   4   2p1/2  1/2   1   3     -40.73824244        61904.248    -0.334
   4   2p3/2  3/2  -2   3     -40.10369399        35187.196     0.998
                                                     -0.026    -0.000

   4   3s1/2 -1/2  -1  11      -4.49175399       -29942.108    -1.000
   4   3s1/2  1/2  -1   3      -4.48741624        29937.752     1.000
                                                     -4.357     0.000

   4   3p3/2 -3/2  -2  14      -2.38468534        -4284.924    -1.000
   4   3p3/2 -1/2  -2   4      -2.38322584        -1499.882    -0.283
   4   3p1/2 -1/2   1   5      -2.45862982        -7490.137     0.283
   4   3p3/2  1/2  -2   4      -2.38182097         1367.069     0.381
   4   3p1/2  1/2   1   4      -2.46004095         7623.927    -0.381
   4   3p3/2  3/2  -2   3      -2.38046503         4283.945     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.158
                                      (S)             6.186
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000517

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41076240      -345275.087    -0.997
   5   1s1/2  1/2  -1   2    -109.41076907       345275.101     0.997
                                                      0.014    -0.000

   5   2s1/2 -1/2  -1  12      -6.76820221       -23350.209    -1.000
   5   2s1/2  1/2  -1   2      -6.76820653        23350.226     1.000
                                                      0.017    -0.000

   5   2p3/2 -3/2  -2  18      -3.97913933        -3547.015    -1.000
   5   2p3/2 -1/2  -2   3      -3.97914078        -1182.205    -0.333
   5   2p1/2 -1/2   1   5      -4.01149535        -6010.589     0.333
   5   2p3/2  1/2  -2   3      -3.97914224         1182.473     0.333
   5   2p1/2  1/2   1   3      -4.01149388         6010.319    -0.333
   5   2p3/2  3/2  -2   2      -3.97914369         3547.018     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.031
                                      (S)             0.031
  *********************************************************


          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    -355.64703138     -1761353.585    -0.992
   6   1s1/2  1/2  -1   2    -355.64702245      1761353.633     0.992
                                                      0.048    -0.000

   6   2s1/2 -1/2  -1   8     -38.15982212      -154128.443    -0.999
   6   2s1/2  1/2  -1   2     -38.15976108       154128.737     0.999
                                                      0.294    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244188       -25845.837    -0.998
   6   2p3/2 -1/2  -2   3     -31.29242452        -8616.177    -0.333
   6   2p1/2 -1/2   1   5     -31.71539605       -45066.157     0.332
   6   2p3/2  1/2  -2   3     -31.29240715         8614.398     0.333
   6   2p1/2  1/2   1   3     -31.71541316        45067.887    -0.332
   6   2p3/2  3/2  -2   2     -31.29238979        25845.886     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39115228       -21256.260    -1.000
   6   3s1/2  1/2  -1   3      -3.39096137        21256.296     1.000
                                                      0.037    -0.000

   6   3p3/2 -3/2  -2  14      -1.65738564        -2974.441    -1.000
   6   3p3/2 -1/2  -2   4      -1.65732009         -994.895    -0.330
   6   3p1/2 -1/2   1   5      -1.70551602        -5197.501     0.329
   6   3p3/2  1/2  -2   3      -1.65725471          988.112     0.337
   6   3p1/2  1/2   1   3      -1.70558129         5204.261    -0.337
   6   3p3/2  3/2  -2   3      -1.65718952         2974.462     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.376
                                      (S)             0.379
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000259

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05442825     -2023733.305    -0.991
   7   1s1/2  1/2  -1   2    -392.05442434      2023733.370     0.991
                                                      0.064    -0.000

   7   2s1/2 -1/2  -1   7     -43.01066949      -180156.953    -0.998
   7   2s1/2  1/2  -1   3     -43.01037017       180158.607     0.998
                                                      1.655    -0.000

   7   2p3/2 -3/2  -2   9     -35.61461217       -30275.770    -0.998
   7   2p3/2 -1/2  -2   3     -35.61453321       -10095.822    -0.332
   7   2p1/2 -1/2   1   5     -36.13474330       -53009.424     0.331
   7   2p3/2  1/2  -2   3     -35.61445427        10088.123     0.333
   7   2p1/2  1/2   1   3     -36.13482061        53016.840    -0.332
   7   2p3/2  3/2  -2   3     -35.61437535        30276.049     0.998
                                                     -0.004    -0.000

   7   3s1/2 -1/2  -1  10      -3.95378695       -25414.202    -1.000
   7   3s1/2  1/2  -1   3      -3.95300296        25413.673     1.000
                                                     -0.529     0.000

   7   3p3/2 -3/2  -2  14      -2.03495446        -3605.595    -1.000
   7   3p3/2 -1/2  -2   4      -2.03469559        -1214.754    -0.322
   7   3p1/2 -1/2   1   5      -2.09600168        -6319.888     0.322
   7   3p3/2  1/2  -2   3      -2.03443889         1189.401     0.344
   7   3p1/2  1/2   1   3      -2.09625908         6345.350    -0.344
   7   3p3/2  3/2  -2   3      -2.03418432         3605.483     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.184
                                      (S)             1.190
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000242

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21897945     -2312162.177    -0.990
   8   1s1/2  1/2  -1   2    -430.21900629      2312161.285     0.990
                                                     -0.892     0.000

   8   2s1/2 -1/2  -1   7     -48.06099815      -209125.006    -0.998
   8   2s1/2  1/2  -1   3     -48.06648805       209094.441     0.998
                                                    -30.565     0.000

   8   2p3/2 -3/2  -2   9     -40.11625060       -35189.273    -0.998
   8   2p3/2 -1/2  -2   4     -40.11767772       -11662.822    -0.339
   8   2p1/2 -1/2   1   5     -40.75270410       -61946.835     0.338
   8   2p3/2  1/2  -2   3     -40.11911114        11796.305     0.327
   8   2p1/2  1/2   1   3     -40.75130241        61818.592    -0.326
   8   2p3/2  3/2  -2   3     -40.12055093        35184.111     0.998
                                                      0.078     0.000

   8   3s1/2 -1/2  -1  11      -4.49546647       -29946.276    -1.000
   8   3s1/2  1/2  -1   3      -4.50833568        29959.605     1.000
                                                     13.329    -0.000

   8   3p3/2 -3/2  -2  14      -2.38797153        -4286.404    -1.000
   8   3p3/2 -1/2  -2   4      -2.39171118        -1276.899    -0.466
   8   3p1/2 -1/2   1   5      -2.47353118        -7722.151     0.466
   8   3p3/2  1/2  -2   4      -2.39583081         1674.021     0.178
   8   3p1/2  1/2   1   4      -2.46939235         7322.015    -0.177
   8   3p3/2  3/2  -2   3      -2.40047661         4289.419     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -18.050
                                      (S)           -18.129
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001201


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324651804
                  INT       -0.0324651804     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001210830
                  INT       -0.0001210830     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000026545
                  INT        0.0000026545     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241615283
                  INT       -0.0241615283     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006048287
                  INT       -0.0006048287     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000680233
                  INT       -0.0000680233     RAT   1.0000000000
 IT   3  charge   DNS        0.0010448481
                  INT        0.0010448481     RAT   1.0000000000
 IT   3  spin     DNS       -0.0026662621
                  INT       -0.0026662621     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000536714
                  INT        0.0000536714     RAT   1.0000000000
 IT   4  charge   DNS        0.0151856327
                  INT        0.0151856327     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027317381
                  INT       -0.0027317381     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003408
                  INT       -0.0000003408     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329312543
                  INT       -0.0329312543     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001504956
                  INT       -0.0001504956     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000009677
                  INT       -0.0000009677     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499877636
                  INT       -0.0499877636     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006656663
                  INT       -0.0006656663     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000105079
                  INT        0.0000105079     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435806164
                  INT       -0.0435806164     RAT   1.0000000000
 IT   7  spin     DNS       -0.0002770002
                  INT       -0.0002770002     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000321252
                  INT       -0.0000321252     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275705355
                  INT       -0.0275705355     RAT   1.0000000000
 IT   8  spin     DNS        0.0045932887
                  INT        0.0045932887     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002755350
                  INT       -0.0002755350     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999761963
 <SCF>:     TOTDOSEF    30.2934994639  TOTDOSEFX   30.2934994639

 <CHRDNS>:  TOTNOS       8.9999761963  DQ          -0.0000238037
 <CHRDNS>:  TOTDOS      30.2934994639  TOTDOSX     30.2934994639


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00002380 els.
 E_F CORRECTION      0.00000079
 NEW FERMI ENERGY    0.69921642


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0012  -0.0004  -0.00000  0.00000    -1.09 s      0.01
  p    1.5616   1.5347    0.0130  -0.0009   0.00042 -0.00001     0.00 ns     0.00
  d    1.4776   0.3218    0.0210   0.0005  -0.00119 -0.00001    -0.01 cor    0.01
  f    0.3698   0.0596    0.0044   0.0004  -0.00030  0.00000   -0.01
 sum   3.5374   2.9681    0.0396  -0.0002  -0.00107 -0.00002    -1.10 v+c   -1.09
 E_band         1.28637019 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0008  -0.0004  -0.00000  0.00000    -2.15 s      1.15
  p    2.6637   0.6619   -0.0140  -0.0008   0.00021 -0.00003    -0.03 ns    -0.01
  d   17.3264   2.6044   -0.4715  -0.0102   0.02448 -0.00023    -0.02 cor    1.14
  f    0.3788   0.0666    0.0043   0.0004  -0.00024  0.00001   -0.01
 sum  20.5346   3.8965   -0.4805  -0.0109   0.02445 -0.00025    -2.20 v+c   -1.06
 E_band         2.21884117 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0009  -0.0008  -0.00000  0.00000    -4.23 s      4.22
  p    2.4774   0.7278   -0.0063  -0.0014   0.00027 -0.00002    -0.01 ns    -0.02
  d   17.8021   3.5920   -0.2098  -0.0406   0.00842  0.00060     0.30 cor    4.20
  f    0.3653   0.0633    0.0042   0.0004  -0.00024  0.00001   -0.01
 sum  20.8056   4.9897   -0.2109  -0.0424   0.00845  0.00059    -3.94 v+c    0.26
 E_band         2.86844394 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0010  -0.0009  -0.00000  0.00000    -5.27 s      6.19
  p    2.4105   0.7692   -0.0033  -0.0016   0.00030 -0.00002    -0.00 ns    -0.03
  d   16.2604   4.5989    0.1733  -0.0633  -0.01165  0.00056     0.48 cor    6.16
  f    0.3522   0.0605    0.0041   0.0004  -0.00024  0.00001   -0.01
 sum  19.1834   6.0683    0.1751  -0.0655  -0.01158  0.00055    -4.80 v+c    1.35
 E_band         3.50218570 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0047   0.0003  -0.00000 -0.00000     0.98 s      0.03
  p    1.4928   1.5392    0.0133  -0.0003  -0.00017  0.00001     0.01 ns    -0.00
  d    1.9198   0.3695   -0.0095  -0.0012   0.00070 -0.00001     0.01 cor    0.03
  f    0.3390   0.0626   -0.0013  -0.0004   0.00003 -0.00000    0.00
 sum   3.9908   3.0118    0.0072  -0.0016   0.00057 -0.00000     1.00 v+c    1.03
 E_band         1.26498806 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0042  -0.0002  -0.00000  0.00000    -0.60 s      0.38
  p    2.0726   0.7246    0.0068  -0.0012  -0.00022  0.00001     0.02 ns    -0.00
  d   11.9369   2.5905    0.1777  -0.0028  -0.00698  0.00008     0.03 cor    0.38
  f    0.3700   0.0687   -0.0010  -0.0004   0.00003 -0.00000    0.00
 sum  14.5964   3.9358    0.1877  -0.0045  -0.00717  0.00008    -0.55 v+c   -0.18
 E_band         2.16202137 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0043  -0.0002  -0.00000  0.00000    -0.89 s      1.19
  p    1.9757   0.7830    0.0088  -0.0013  -0.00023  0.00001     0.02 ns    -0.01
  d   16.7988   3.5852    0.2950  -0.0040  -0.01042 -0.00002     0.01 cor    1.18
  f    0.3552   0.0657   -0.0011  -0.0004   0.00003 -0.00000    0.00
 sum  19.3488   5.0266    0.3070  -0.0059  -0.01063 -0.00002    -0.86 v+c    0.33
 E_band         2.80466151 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0041   0.0018  -0.00000 -0.00000    10.42 s    -18.13
  p    1.9606   0.8148    0.0056   0.0017  -0.00017 -0.00001    -0.04 ns     0.08
  d   21.2363   4.6077    0.4011   0.1783   0.06270 -0.00246    -1.69 cor  -18.05
  f    0.3411   0.0627   -0.0008  -0.0003   0.00003 -0.00000    0.00
 sum  23.7630   6.1067    0.4101   0.1815   0.06257 -0.00247     8.69 v+c   -9.35
 E_band         3.45534234 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2935   9.0000             0.0107           -0.00030
 E_band         4.88406909 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968090020895493     
 <SCF>:   QEL    21.896511022632239     
 <SCF>:   QEL    22.989660881997345     
 <SCF>:   QEL    24.068290038612510     
 <SCF>:   QEL    13.011765792037663     
 <SCF>:   QEL    21.935751575663915     
 <SCF>:   QEL    23.026585958712211     
 <SCF>:   QEL    24.106734402356373     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96809  -0.03191   0.00000    1  -0.00712   0.00499
       2   721  22  21.89651  -0.10349   0.00000    1  -0.00712   0.00499
       3   721  23  22.98966  -0.01034  -0.00000    1  -0.00712   0.00499
       4   721  24  24.06829   0.06829   0.00000    1  -0.00712   0.00499
       5   721  13  13.01177   0.01177  -0.00000    2   0.00712  -0.00499
       6   721  22  21.93575  -0.06425   0.00000    2   0.00712  -0.00499
       7   721  23  23.02659   0.02659   0.00000    2   0.00712  -0.00499
       8   721  24  24.10673   0.10673   0.00000    2   0.00712  -0.00499

     total energy       -3090.30211318

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750884
 *******************************************************************************

     rms-error for type  1:  V =  2.9637D-04     B =  1.4737D-04
     rms-error for type  2:  V =  7.4030D-04     B =  7.9677D-04
     rms-error for type  3:  V =  1.3396D-04     B =  7.9930D-04
     rms-error for type  4:  V =  1.1117D-04     B =  2.1095D-04
     rms-error for type  5:  V =  3.0493D-04     B =  1.0966D-04
     rms-error for type  6:  V =  1.6085D-04     B =  4.0710D-04
     rms-error for type  7:  V =  3.2259D-04     B =  1.7071D-03
     rms-error for type  8:  V =  4.0280D-04     B =  4.1812D-04
     iter.  37     average:  V =  7.4030D-04     B =  1.7071D-03

     execution time for last iteration        13.673 sec


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


 *******************************************************************************
  37 ERR 0.740E-03 0.171E-02 EF  0.69922  0.00000 D  30.293 M   0.0107  -0.0003
     ETOT      -3090.30211318    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388166     2     2    core     -
          Al     1  13   2  s  1/2      -6.751570     2     4    core     -
          Al     1  13   2  p  1/2      -3.994660
          Al     1  13   2  p  3/2      -3.962336     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622274     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133136     2     4    core     -
          Ti     2  22   2  p  1/2     -31.688957
          Ti     2  22   2  p  3/2     -31.265958     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370522     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686601
          Ti     2  22   3  p  3/2      -1.638499     6    18    core     -

          V      3  23   1  s  1/2    -392.031054     2     2    core     -
          V      3  23   2  s  1/2     -42.986679     2     4    core     -
          V      3  23   2  p  1/2     -36.111003
          V      3  23   2  p  3/2     -35.590713     6    10    core     -
          V      3  23   3  s  1/2      -3.933635     2    12    core     -
          V      3  23   3  p  1/2      -2.077455
          V      3  23   3  p  3/2      -2.016023     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203964     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049762     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737925
          Cr     4  24   2  p  3/2     -40.104337     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489582     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459281
          Cr     4  24   3  p  3/2      -2.382573     6    18    core     -

          Al     5  13   1  s  1/2    -109.410744     2     2    core     -
          Al     5  13   2  s  1/2      -6.768207     2     4    core     -
          Al     5  13   2  p  1/2      -4.011497
          Al     5  13   2  p  3/2      -3.979144     6    10    core     -

          Ti     6  22   1  s  1/2    -355.646946     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159755     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715363
          Ti     6  22   2  p  3/2     -31.292374     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391056     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705548
          Ti     6  22   3  p  3/2      -1.657287     6    18    core     -

          V      7  23   1  s  1/2    -392.054362     2     2    core     -
          V      7  23   2  s  1/2     -43.010491     2     4    core     -
          V      7  23   2  p  1/2     -36.134749
          V      7  23   2  p  3/2     -35.614461     6    10    core     -
          V      7  23   3  s  1/2      -3.953396     2    12    core     -
          V      7  23   3  p  1/2      -2.096129
          V      7  23   3  p  3/2      -2.034570     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218839     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063665     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751908
          Cr     8  24   2  p  3/2     -40.118313     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501904     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471011
          Cr     8  24   3  p  3/2      -2.394227     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38817135      -345271.547    -0.997
   1   1s1/2  1/2  -1   2    -109.38815977       345271.558     0.997
                                                      0.011    -0.000

   1   2s1/2 -1/2  -1  12      -6.75157678       -23337.730    -1.000
   1   2s1/2  1/2  -1   3      -6.75156387        23337.724     1.000
                                                     -0.006     0.000

   1   2p3/2 -3/2  -2  18      -3.96234382        -3544.026    -1.000
   1   2p3/2 -1/2  -2   3      -3.96233874        -1181.808    -0.333
   1   2p1/2 -1/2   1   5      -3.99465742        -6004.973     0.333
   1   2p3/2  1/2  -2   3      -3.96233366         1180.876     0.334
   1   2p1/2  1/2   1   3      -3.99466250         6005.903    -0.333
   1   2p3/2  3/2  -2   3      -3.96232859         3544.026     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    -355.62227658     -1761355.096    -0.992
   2   1s1/2  1/2  -1   2    -355.62227051      1761355.132     0.992
                                                      0.036    -0.000

   2   2s1/2 -1/2  -1   8     -38.13324370      -154128.834    -0.999
   2   2s1/2  1/2  -1   3     -38.13302893       154129.982     0.999
                                                      1.148    -0.000

   2   2p3/2 -3/2  -2  10     -31.26604444       -25846.246    -0.998
   2   2p3/2 -1/2  -2   3     -31.26598708        -8618.384    -0.332
   2   2p1/2 -1/2   1   5     -31.68892878       -45065.047     0.332
   2   2p3/2  1/2  -2   3     -31.26592974         8612.514     0.333
   2   2p1/2  1/2   1   3     -31.68898504        45070.720    -0.332
   2   2p3/2  3/2  -2   3     -31.26587241        25846.440     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37083723       -21222.762    -1.000
   2   3s1/2  1/2  -1   3      -3.37020717        21222.592     1.000
                                                     -0.169     0.000

   2   3p3/2 -3/2  -2  14      -1.63881017        -2966.720    -1.000
   2   3p3/2 -1/2  -2   4      -1.63860061         -999.895    -0.322
   2   3p1/2 -1/2   1   5      -1.68649905        -5176.669     0.321
   2   3p3/2  1/2  -2   3      -1.63839286          978.310     0.345
   2   3p1/2  1/2   1   3      -1.68670710         5198.292    -0.345
   2   3p3/2  3/2  -2   3      -1.63818689         2966.676     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.007
                                      (S)             1.015
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000498

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03105791     -2023732.847    -0.991
   3   1s1/2  1/2  -1   2    -392.03104970      2023732.999     0.991
                                                      0.152    -0.000

   3   2s1/2 -1/2  -1   7     -42.98719024      -180154.605    -0.998
   3   2s1/2  1/2  -1   3     -42.98616781       180160.222     0.998
                                                      5.617    -0.000

   3   2p3/2 -3/2  -2   9     -35.59111601       -30275.504    -0.998
   3   2p3/2 -1/2  -2   3     -35.59084703       -10105.126    -0.331
   3   2p1/2 -1/2   1   5     -36.11087159       -53000.621     0.330
   3   2p3/2  1/2  -2   3     -35.59057831        10078.920     0.334
   3   2p1/2  1/2   1   3     -36.11113473        53025.864    -0.333
   3   2p3/2  3/2  -2   3     -35.59030987        30276.454     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.93496546       -25389.362    -1.000
   3   3s1/2  1/2  -1   3      -3.93230533        25387.611     1.000
                                                     -1.750     0.000

   3   3p3/2 -3/2  -2  14      -2.01732513        -3599.549    -1.000
   3   3p3/2 -1/2  -2   4      -2.01643222        -1245.337    -0.295
   3   3p1/2 -1/2   1   5      -2.07704453        -6276.559     0.295
   3   3p3/2  1/2  -2   4      -2.01556494         1159.521     0.370
   3   3p1/2  1/2   1   4      -2.07791439         6362.775    -0.370
   3   3p3/2  3/2  -2   3      -2.01472120         3599.140     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.997
                                      (S)             4.018
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000792

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20397260     -2312158.693    -0.990
   4   1s1/2  1/2  -1   2    -430.20395491      2312159.051     0.990
                                                      0.357    -0.000

   4   2s1/2 -1/2  -1   7     -48.05080142      -209102.344    -0.998
   4   2s1/2  1/2  -1   3     -48.04872282       209113.888     0.998
                                                     11.545    -0.000

   4   2p3/2 -3/2  -2   9     -40.10515273       -35185.327    -0.998
   4   2p3/2 -1/2  -2   3     -40.10460818       -11754.175    -0.330
   4   2p1/2 -1/2   1   5     -40.73766041       -61858.274     0.329
   4   2p3/2  1/2  -2   3     -40.10406455        11703.551     0.335
   4   2p1/2  1/2   1   3     -40.73819208        61906.920    -0.334
   4   2p3/2  3/2  -2   3     -40.10352182        35187.275     0.998
                                                     -0.029    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202497       -29942.348    -1.000
   4   3s1/2  1/2  -1   3      -4.48713886        29937.358     1.000
                                                     -4.990     0.000

   4   3p3/2 -3/2  -2  14      -2.38494826        -4284.981    -1.000
   4   3p3/2 -1/2  -2   4      -2.38329763        -1509.675    -0.276
   4   3p1/2 -1/2   1   5      -2.45855249        -7480.241     0.276
   4   3p3/2  1/2  -2   4      -2.38171669         1360.110     0.387
   4   3p1/2  1/2   1   4      -2.46014060         7630.926    -0.386
   4   3p3/2  3/2  -2   3      -2.38019731         4283.858     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.881
                                      (S)             6.912
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000571

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41073964      -345275.044    -0.997
   5   1s1/2  1/2  -1   2    -109.41074770       345275.056     0.997
                                                      0.011    -0.000

   5   2s1/2 -1/2  -1  12      -6.76820418       -23350.217    -1.000
   5   2s1/2  1/2  -1   2      -6.76821019        23350.233     1.000
                                                      0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.97914090        -3547.015    -1.000
   5   2p3/2 -1/2  -2   3      -3.97914306        -1182.140    -0.333
   5   2p1/2 -1/2   1   5      -4.01149832        -6010.653     0.333
   5   2p3/2  1/2  -2   3      -3.97914522         1182.537     0.333
   5   2p1/2  1/2   1   3      -4.01149615         6010.254    -0.333
   5   2p3/2  3/2  -2   2      -3.97914738         3547.018     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64695051     -1761353.525    -0.992
   6   1s1/2  1/2  -1   2    -355.64694151      1761353.570     0.992
                                                      0.045    -0.000

   6   2s1/2 -1/2  -1   8     -38.15976974      -154128.435    -0.999
   6   2s1/2  1/2  -1   2     -38.15974042       154128.553     0.999
                                                      0.118    -0.000

   6   2p3/2 -3/2  -2  10     -31.29238784       -25845.832    -0.998
   6   2p3/2 -1/2  -2   4     -31.29237883        -8615.742    -0.333
   6   2p1/2 -1/2   1   5     -31.71535826       -45066.534     0.332
   6   2p3/2  1/2  -2   3     -31.29236982         8614.818     0.333
   6   2p1/2  1/2   1   3     -31.71536717        45067.439    -0.332
   6   2p3/2  3/2  -2   2     -31.29236081        25845.850     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39110375       -21256.223    -1.000
   6   3s1/2  1/2  -1   3      -3.39100733        21256.282     1.000
                                                      0.059    -0.000

   6   3p3/2 -3/2  -2  14      -1.65733792        -2974.433    -1.000
   6   3p3/2 -1/2  -2   4      -1.65730374         -993.257    -0.331
   6   3p1/2 -1/2   1   5      -1.70553059        -5199.131     0.331
   6   3p3/2  1/2  -2   3      -1.65726961          989.718     0.335
   6   3p1/2  1/2   1   3      -1.70556458         5202.642    -0.335
   6   3p3/2  3/2  -2   3      -1.65723553         2974.459     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.220
                                      (S)             0.222
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000190

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05436419     -2023733.264    -0.991
   7   1s1/2  1/2  -1   2    -392.05436043      2023733.306     0.991
                                                      0.042    -0.000

   7   2s1/2 -1/2  -1   7     -43.01055749      -180157.332    -0.998
   7   2s1/2  1/2  -1   3     -43.01042517       180158.061     0.998
                                                      0.729    -0.000

   7   2p3/2 -3/2  -2   9     -35.61451393       -30275.831    -0.998
   7   2p3/2 -1/2  -2   3     -35.61447873       -10093.681    -0.333
   7   2p1/2 -1/2   1   5     -36.13473173       -53011.449     0.332
   7   2p3/2  1/2  -2   3     -35.61444353        10090.248     0.333
   7   2p1/2  1/2   1   3     -36.13476622        53014.758    -0.332
   7   2p3/2  3/2  -2   2     -35.61440834        30275.953     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  10      -3.95357119       -25414.042    -1.000
   7   3s1/2  1/2  -1   3      -3.95322032        25413.816     1.000
                                                     -0.226     0.000

   7   3p3/2 -3/2  -2  14      -2.03474327        -3605.558    -1.000
   7   3p3/2 -1/2  -2   4      -2.03462729        -1207.598    -0.328
   7   3p1/2 -1/2   1   5      -2.09607130        -6327.076     0.328
   7   3p3/2  1/2  -2   3      -2.03451175         1196.188     0.338
   7   3p1/2  1/2   1   3      -2.09618711         6338.525    -0.338
   7   3p3/2  3/2  -2   3      -2.03439663         3605.517     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.542
                                      (S)             0.545
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000134

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21882616     -2312162.071    -0.990
   8   1s1/2  1/2  -1   2    -430.21885264      2312161.207     0.990
                                                     -0.864     0.000

   8   2s1/2 -1/2  -1   7     -48.06100801      -209124.308    -0.998
   8   2s1/2  1/2  -1   3     -48.06632275       209094.725     0.998
                                                    -29.583     0.000

   8   2p3/2 -3/2  -2   9     -40.11623142       -35189.147    -0.998
   8   2p3/2 -1/2  -2   4     -40.11761327       -11664.892    -0.338
   8   2p1/2 -1/2   1   5     -40.75259287       -61944.760     0.337
   8   2p3/2  1/2  -2   3     -40.11900103        11794.123     0.327
   8   2p1/2  1/2   1   3     -40.75123582        61820.602    -0.326
   8   2p3/2  3/2  -2   3     -40.12039476        35184.151     0.998
                                                      0.076     0.000

   8   3s1/2 -1/2  -1  11      -4.49567267       -29946.446    -1.000
   8   3s1/2  1/2  -1   3      -4.50813470        29959.305     1.000
                                                     12.860    -0.000

   8   3p3/2 -3/2  -2  14      -2.38817141        -4286.445    -1.000
   8   3p3/2 -1/2  -2   4      -2.39180548        -1280.448    -0.462
   8   3p1/2 -1/2   1   5      -2.47344185        -7718.523     0.462
   8   3p3/2  1/2  -2   4      -2.39579813         1664.813     0.183
   8   3p1/2  1/2   1   4      -2.46943067         7331.251    -0.183
   8   3p3/2  3/2  -2   3      -2.40028226         4289.354     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -17.511
                                      (S)           -17.588
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001168


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324659006
                  INT       -0.0324659006     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001181501
                  INT       -0.0001181501     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000027318
                  INT        0.0000027318     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241547541
                  INT       -0.0241547541     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005441157
                  INT       -0.0005441157     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000678268
                  INT       -0.0000678268     RAT   1.0000000000
 IT   3  charge   DNS        0.0010516416
                  INT        0.0010516416     RAT   1.0000000000
 IT   3  spin     DNS       -0.0026284221
                  INT       -0.0026284221     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000538366
                  INT        0.0000538366     RAT   1.0000000000
 IT   4  charge   DNS        0.0151802598
                  INT        0.0151802598     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027594143
                  INT       -0.0027594143     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000038091
                  INT       -0.0000038091     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329312773
                  INT       -0.0329312773     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001465738
                  INT       -0.0001465738     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000005329
                  INT       -0.0000005329     RAT   0.9999999999
 IT   6  charge   DNS       -0.0499906315
                  INT       -0.0499906315     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006356827
                  INT       -0.0006356827     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000119842
                  INT        0.0000119842     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435819609
                  INT       -0.0435819609     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001575420
                  INT       -0.0001575420     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000371994
                  INT       -0.0000371994     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275777205
                  INT       -0.0275777205     RAT   1.0000000000
 IT   8  spin     DNS        0.0045387186
                  INT        0.0045387186     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002706257
                  INT       -0.0002706257     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000129442
 <SCF>:     TOTDOSEF    30.2927421237  TOTDOSEFX   30.2927421237

 <CHRDNS>:  TOTNOS       9.0000129442  DQ           0.0000129442
 <CHRDNS>:  TOTDOS      30.2927421237  TOTDOSX     30.2927421237


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001294 els.
 E_F CORRECTION     -0.00000043
 NEW FERMI ENERGY    0.69921599


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0011  -0.0004  -0.00000  0.00000    -1.12 s      0.00
  p    1.5615   1.5347    0.0126  -0.0008   0.00041 -0.00001    -0.00 ns     0.00
  d    1.4776   0.3218    0.0213   0.0006  -0.00113 -0.00001    -0.01 cor    0.00
  f    0.3698   0.0596    0.0046   0.0005  -0.00028  0.00001   -0.01
 sum   3.5373   2.9681    0.0396  -0.0001  -0.00100 -0.00002    -1.13 v+c   -1.13
 E_band         1.28636701 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0007  -0.0004  -0.00000  0.00000    -1.98 s      1.02
  p    2.6635   0.6619   -0.0134  -0.0006   0.00017 -0.00003    -0.03 ns    -0.01
  d   17.3259   2.6044   -0.4781  -0.0092   0.02410 -0.00024    -0.02 cor    1.01
  f    0.3788   0.0666    0.0044   0.0004  -0.00022  0.00001   -0.01
 sum  20.5341   3.8965   -0.4864  -0.0098   0.02405 -0.00026    -2.04 v+c   -1.04
 E_band         2.21884493 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0008  -0.0007  -0.00000  0.00000    -4.04 s      4.02
  p    2.4773   0.7278   -0.0059  -0.0013   0.00024 -0.00002    -0.01 ns    -0.02
  d   17.8012   3.5920   -0.2248  -0.0392   0.00827  0.00058     0.29 cor    4.00
  f    0.3653   0.0633    0.0043   0.0004  -0.00022  0.00001   -0.01
 sum  20.8046   4.9897   -0.2255  -0.0408   0.00828  0.00057    -3.76 v+c    0.23
 E_band         2.86844703 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0009  -0.0010  -0.00000  0.00000    -5.65 s      6.91
  p    2.4103   0.7692   -0.0027  -0.0016   0.00026 -0.00002     0.00 ns    -0.03
  d   16.2571   4.5989    0.1929  -0.0690  -0.01441  0.00062     0.52 cor    6.88
  f    0.3522   0.0605    0.0042   0.0004  -0.00022  0.00001   -0.01
 sum  19.1799   6.0683    0.1953  -0.0713  -0.01436  0.00061    -5.14 v+c    1.74
 E_band         3.50216297 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0047   0.0003  -0.00000 -0.00000     1.02 s      0.03
  p    1.4928   1.5392    0.0131  -0.0002  -0.00019  0.00001     0.01 ns    -0.00
  d    1.9197   0.3695   -0.0090  -0.0012   0.00079 -0.00001     0.01 cor    0.03
  f    0.3390   0.0626   -0.0012  -0.0004   0.00006 -0.00000    0.01
 sum   3.9907   3.0118    0.0075  -0.0015   0.00066 -0.00000     1.04 v+c    1.07
 E_band         1.26498594 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0042  -0.0001  -0.00000  0.00000    -0.45 s      0.22
  p    2.0726   0.7246    0.0074  -0.0011  -0.00024  0.00001     0.02 ns    -0.00
  d   11.9368   2.5905    0.1833  -0.0019  -0.00753  0.00008     0.02 cor    0.22
  f    0.3700   0.0687   -0.0009  -0.0004   0.00005 -0.00000    0.00
 sum  14.5962   3.9358    0.1939  -0.0035  -0.00772  0.00008    -0.40 v+c   -0.18
 E_band         2.16201713 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0042  -0.0001  -0.00000  0.00000    -0.43 s      0.54
  p    1.9756   0.7830    0.0091  -0.0011  -0.00025  0.00001     0.02 ns    -0.00
  d   16.7993   3.5852    0.3063   0.0008  -0.01068 -0.00011    -0.03 cor    0.54
  f    0.3551   0.0657   -0.0010  -0.0004   0.00005 -0.00000    0.00
 sum  19.3492   5.0266    0.3186  -0.0008  -0.01088 -0.00010    -0.44 v+c    0.10
 E_band         2.80465860 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0041   0.0017  -0.00000 -0.00000    10.17 s    -17.59
  p    1.9606   0.8148    0.0061   0.0017  -0.00019 -0.00001    -0.04 ns     0.08
  d   21.2383   4.6077    0.3982   0.1736   0.06013 -0.00239    -1.65 cor  -17.51
  f    0.3411   0.0627   -0.0008  -0.0003   0.00005 -0.00000    0.00
 sum  23.7650   6.1068    0.4077   0.1768   0.05999 -0.00241     8.50 v+c   -9.01
 E_band         3.45537119 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2927   9.0000             0.0104           -0.00030
 E_band         4.88406661 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968083455007591     
 <SCF>:   QEL    21.896520797939612     
 <SCF>:   QEL    22.989662170565705     
 <SCF>:   QEL    24.068288324514310     
 <SCF>:   QEL    13.011764791054805     
 <SCF>:   QEL    21.935752628503248     
 <SCF>:   QEL    23.026578755456317     
 <SCF>:   QEL    24.106750713999752     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96808  -0.03192   0.00000    1  -0.00712   0.00499
       2   721  22  21.89652  -0.10348   0.00000    1  -0.00712   0.00499
       3   721  23  22.98966  -0.01034   0.00000    1  -0.00712   0.00499
       4   721  24  24.06829   0.06829   0.00000    1  -0.00712   0.00499
       5   721  13  13.01176   0.01176  -0.00000    2   0.00712  -0.00499
       6   721  22  21.93575  -0.06425   0.00000    2   0.00712  -0.00499
       7   721  23  23.02658   0.02658   0.00000    2   0.00712  -0.00499
       8   721  24  24.10675   0.10675  -0.00000    2   0.00712  -0.00499

     total energy       -3090.30211367

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750884
 *******************************************************************************

     rms-error for type  1:  V =  2.9738D-04     B =  8.7327D-05
     rms-error for type  2:  V =  5.4909D-04     B =  5.9931D-04
     rms-error for type  3:  V =  1.7022D-04     B =  5.8814D-04
     rms-error for type  4:  V =  1.6432D-04     B =  9.0886D-05
     rms-error for type  5:  V =  3.9281D-04     B =  8.6280D-05
     rms-error for type  6:  V =  1.3488D-04     B =  1.7934D-04
     rms-error for type  7:  V =  1.9076D-04     B =  1.3184D-03
     rms-error for type  8:  V =  2.8194D-04     B =  3.6661D-04
     iter.  38     average:  V =  5.4909D-04     B =  1.3184D-03

     execution time for last iteration        13.676 sec


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


 *******************************************************************************
  38 ERR 0.549E-03 0.132E-02 EF  0.69922 -0.00000 D  30.293 M   0.0104  -0.0003
     ETOT      -3090.30211367    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388118     2     2    core     -
          Al     1  13   2  s  1/2      -6.751587     2     4    core     -
          Al     1  13   2  p  1/2      -3.994671
          Al     1  13   2  p  3/2      -3.962348     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622205     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133046     2     4    core     -
          Ti     2  22   2  p  1/2     -31.688868
          Ti     2  22   2  p  3/2     -31.265869     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370495     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686580
          Ti     2  22   3  p  3/2      -1.638477     6    18    core     -

          V      3  23   1  s  1/2    -392.031157     2     2    core     -
          V      3  23   2  s  1/2     -42.986700     2     4    core     -
          V      3  23   2  p  1/2     -36.111033
          V      3  23   2  p  3/2     -35.590743     6    10    core     -
          V      3  23   3  s  1/2      -3.933634     2    12    core     -
          V      3  23   3  p  1/2      -2.077454
          V      3  23   3  p  3/2      -2.016022     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204108     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049782     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737959
          Cr     4  24   2  p  3/2     -40.104370     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489584     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459284
          Cr     4  24   3  p  3/2      -2.382576     6    18    core     -

          Al     5  13   1  s  1/2    -109.410761     2     2    core     -
          Al     5  13   2  s  1/2      -6.768264     2     4    core     -
          Al     5  13   2  p  1/2      -4.011550
          Al     5  13   2  p  3/2      -3.979197     6    10    core     -

          Ti     6  22   1  s  1/2    -355.646894     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159707     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715313
          Ti     6  22   2  p  3/2     -31.292325     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391050     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705544
          Ti     6  22   3  p  3/2      -1.657283     6    18    core     -

          V      7  23   1  s  1/2    -392.054390     2     2    core     -
          V      7  23   2  s  1/2     -43.010489     2     4    core     -
          V      7  23   2  p  1/2     -36.134749
          V      7  23   2  p  3/2     -35.614461     6    10    core     -
          V      7  23   3  s  1/2      -3.953398     2    12    core     -
          V      7  23   3  p  1/2      -2.096131
          V      7  23   3  p  3/2      -2.034572     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218856     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063619     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751868
          Cr     8  24   2  p  3/2     -40.118272     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501906     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471015
          Cr     8  24   3  p  3/2      -2.394231     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38812460      -345271.513    -0.997
   1   1s1/2  1/2  -1   2    -109.38811236       345271.521     0.997
                                                      0.008    -0.000

   1   2s1/2 -1/2  -1  12      -6.75159326       -23337.692    -1.000
   1   2s1/2  1/2  -1   3      -6.75157979        23337.685     1.000
                                                     -0.007     0.000

   1   2p3/2 -3/2  -2  18      -3.96235552        -3544.015    -1.000
   1   2p3/2 -1/2  -2   3      -3.96235028        -1181.819    -0.333
   1   2p1/2 -1/2   1   5      -3.99466868        -6004.939     0.333
   1   2p3/2  1/2  -2   3      -3.96234504         1180.858     0.334
   1   2p1/2  1/2   1   3      -3.99467392         6005.900    -0.333
   1   2p3/2  3/2  -2   3      -3.96233980         3544.015     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    -355.62220776     -1761355.155    -0.992
   2   1s1/2  1/2  -1   2    -355.62220306      1761355.180     0.992
                                                      0.025    -0.000

   2   2s1/2 -1/2  -1   8     -38.13313717      -154128.908    -0.999
   2   2s1/2  1/2  -1   3     -38.13295436       154129.886     0.999
                                                      0.978    -0.000

   2   2p3/2 -3/2  -2  10     -31.26594205       -25846.262    -0.998
   2   2p3/2 -1/2  -2   3     -31.26589333        -8617.943    -0.332
   2   2p1/2 -1/2   1   5     -31.68884362       -45065.478     0.332
   2   2p3/2  1/2  -2   3     -31.26584461         8612.956     0.333
   2   2p1/2  1/2   1   3     -31.68889141        45070.297    -0.332
   2   2p3/2  3/2  -2   3     -31.26579591        25846.428     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37076144       -21222.565    -1.000
   2   3s1/2  1/2  -1   3      -3.37022882        21222.400     1.000
                                                     -0.165     0.000

   2   3p3/2 -3/2  -2  14      -1.63874018        -2966.680    -1.000
   2   3p3/2 -1/2  -2   4      -1.63856374         -998.130    -0.323
   2   3p1/2 -1/2   1   5      -1.68649308        -5178.351     0.323
   2   3p3/2  1/2  -2   3      -1.63838859          979.931     0.343
   2   3p1/2  1/2   1   3      -1.68666852         5196.589    -0.343
   2   3p3/2  3/2  -2   3      -1.63821471         2966.636     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.832
                                      (S)             0.838
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000395

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03116024     -2023732.983    -0.991
   3   1s1/2  1/2  -1   2    -392.03115288      2023733.119     0.991
                                                      0.137    -0.000

   3   2s1/2 -1/2  -1   7     -42.98717727      -180154.932    -0.998
   3   2s1/2  1/2  -1   3     -42.98622330       180160.172     0.998
                                                      5.240    -0.000

   3   2p3/2 -3/2  -2   9     -35.59111873       -30275.570    -0.998
   3   2p3/2 -1/2  -2   3     -35.59086783       -10104.253    -0.331
   3   2p1/2 -1/2   1   5     -36.11091086       -53001.531     0.330
   3   2p3/2  1/2  -2   3     -35.59061718        10079.808     0.334
   3   2p1/2  1/2   1   3     -36.11115631        53025.079    -0.333
   3   2p3/2  3/2  -2   3     -35.59036676        30276.456     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.93487395       -25389.289    -1.000
   3   3s1/2  1/2  -1   3      -3.93239381        25387.652     1.000
                                                     -1.637     0.000

   3   3p3/2 -3/2  -2  14      -2.01723606        -3599.533    -1.000
   3   3p3/2 -1/2  -2   4      -2.01640537        -1242.072    -0.297
   3   3p1/2 -1/2   1   5      -2.07707007        -6279.830     0.297
   3   3p3/2  1/2  -2   4      -2.01559689         1162.090     0.368
   3   3p1/2  1/2   1   4      -2.07788097         6360.188    -0.367
   3   3p3/2  3/2  -2   3      -2.01480893         3599.149     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.719
                                      (S)             3.740
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000729

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20411691     -2312158.886    -0.990
   4   1s1/2  1/2  -1   2    -430.20409883      2312159.267     0.990
                                                      0.381    -0.000

   4   2s1/2 -1/2  -1   7     -48.05090299      -209102.091    -0.998
   4   2s1/2  1/2  -1   3     -48.04866166       209114.546     0.998
                                                     12.455    -0.000

   4   2p3/2 -3/2  -2   9     -40.10524946       -35185.301    -0.998
   4   2p3/2 -1/2  -2   3     -40.10466236       -11756.182    -0.330
   4   2p1/2 -1/2   1   5     -40.73767399       -61856.452     0.329
   4   2p3/2  1/2  -2   3     -40.10407631        11701.609     0.335
   4   2p1/2  1/2   1   3     -40.73824713        61908.891    -0.334
   4   2p3/2  3/2  -2   3     -40.10349132        35187.403     0.998
                                                     -0.032    -0.000

   4   3s1/2 -1/2  -1  11      -4.49221563       -29942.528    -1.000
   4   3s1/2  1/2  -1   3      -4.48695248        29937.098     1.000
                                                     -5.430     0.000

   4   3p3/2 -3/2  -2  14      -2.38513362        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38335067        -1516.506    -0.272
   4   3p1/2 -1/2   1   5      -2.45850517        -7473.347     0.272
   4   3p3/2  1/2  -2   4      -2.38164888         1355.422     0.391
   4   3p1/2  1/2   1   4      -2.46021477         7635.652    -0.390
   4   3p3/2  3/2  -2   3      -2.38001809         4283.802     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.372
                                      (S)             7.405
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000606

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41075748      -345275.023    -0.997
   5   1s1/2  1/2  -1   2    -109.41076539       345275.033     0.997
                                                      0.010    -0.000

   5   2s1/2 -1/2  -1  12      -6.76826083       -23350.219    -1.000
   5   2s1/2  1/2  -1   2      -6.76826679        23350.234     1.000
                                                      0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.97919415        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97919632        -1182.139    -0.333
   5   2p1/2 -1/2   1   5      -4.01155157        -6010.651     0.333
   5   2p3/2  1/2  -2   3      -3.97919850         1182.538     0.333
   5   2p1/2  1/2   1   3      -4.01154939         6010.250    -0.333
   5   2p3/2  3/2  -2   2      -3.97920067         3547.016     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    -355.64689862     -1761353.541    -0.992
   6   1s1/2  1/2  -1   2    -355.64688947      1761353.581     0.992
                                                      0.040    -0.000

   6   2s1/2 -1/2  -1   8     -38.15970630      -154128.480    -0.999
   6   2s1/2  1/2  -1   2     -38.15970692       154128.430     0.999
                                                     -0.049     0.000

   6   2p3/2 -3/2  -2  10     -31.29232621       -25845.839    -0.998
   6   2p3/2 -1/2  -2   3     -31.29232508        -8615.337    -0.333
   6   2p1/2 -1/2   1   5     -31.71531220       -45066.912     0.332
   6   2p3/2  1/2  -2   6     -31.29232395         8615.220     0.333
   6   2p1/2  1/2   1   3     -31.71531339        45067.039    -0.332
   6   2p3/2  3/2  -2   2     -31.29232282        25845.830     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39105345       -21256.128    -1.000
   6   3s1/2  1/2  -1   3      -3.39104685        21256.207     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  14      -1.65728988        -2974.415    -1.000
   6   3p3/2 -1/2  -2   3      -1.65728549         -991.703    -0.333
   6   3p1/2 -1/2   1   5      -1.70554173        -5200.653     0.333
   6   3p3/2  1/2  -2   3      -1.65728110          991.251     0.333
   6   3p1/2  1/2   1   3      -1.70554595         5201.074    -0.333
   6   3p3/2  3/2  -2   3      -1.65727671         2974.445     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.069
                                      (S)             0.070
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000121

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05439236     -2023733.337    -0.991
   7   1s1/2  1/2  -1   2    -392.05438828      2023733.350     0.991
                                                      0.013    -0.000

   7   2s1/2 -1/2  -1   7     -43.01044793      -180157.965    -0.998
   7   2s1/2  1/2  -1   3     -43.01052960       180157.504     0.998
                                                     -0.462     0.000

   7   2p3/2 -3/2  -2   9     -35.61443012       -30275.942    -0.998
   7   2p3/2 -1/2  -2   3     -35.61445091       -10090.954    -0.333
   7   2p1/2 -1/2   1   5     -36.13475951       -53014.095     0.332
   7   2p3/2  1/2  -2   2     -35.61447170        10092.981     0.333
   7   2p1/2  1/2   1   2     -36.13473920        53012.149    -0.332
   7   2p3/2  3/2  -2   2     -35.61449249        30275.862     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95329589       -25413.829    -1.000
   7   3s1/2  1/2  -1   3      -3.95349994        25413.998     1.000
                                                      0.170    -0.000

   7   3p3/2 -3/2  -2  14      -2.03447421        -3605.511    -1.000
   7   3p3/2 -1/2  -2   3      -2.03453933        -1198.637    -0.336
   7   3p1/2 -1/2   1   5      -2.09616380        -6336.078     0.336
   7   3p3/2  1/2  -2   3      -2.03460458         1205.083     0.330
   7   3p1/2  1/2   1   3      -2.09609824         6329.581    -0.330
   7   3p3/2  3/2  -2   3      -2.03466997         3605.561     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.277
                                      (S)            -0.279
  *********************************************************


          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    -430.21884341     -2312162.184    -0.990
   8   1s1/2  1/2  -1   2    -430.21886898      2312161.344     0.990
                                                     -0.839     0.000

   8   2s1/2 -1/2  -1   7     -48.06103930      -209123.928    -0.998
   8   2s1/2  1/2  -1   3     -48.06619984       209095.204     0.998
                                                    -28.724     0.000

   8   2p3/2 -3/2  -2   9     -40.11625119       -35189.093    -0.998
   8   2p3/2 -1/2  -2   4     -40.11759312       -11666.737    -0.338
   8   2p1/2 -1/2   1   5     -40.75253261       -61943.027     0.337
   8   2p3/2  1/2  -2   3     -40.11894060        11792.218     0.327
   8   2p1/2  1/2   1   3     -40.75121494        61822.472    -0.326
   8   2p3/2  3/2  -2   3     -40.12029372        35184.242     0.998
                                                      0.073     0.000

   8   3s1/2 -1/2  -1  11      -4.49585403       -29946.512    -1.000
   8   3s1/2  1/2  -1   3      -4.50795770        29958.967     1.000
                                                     12.455    -0.000

   8   3p3/2 -3/2  -2  14      -2.38834922        -4286.467    -1.000
   8   3p3/2 -1/2  -2   4      -2.39188970        -1283.631    -0.459
   8   3p1/2 -1/2   1   5      -2.47336537        -7715.242     0.458
   8   3p3/2  1/2  -2   4      -2.39577030         1656.780     0.187
   8   3p1/2  1/2   1   4      -2.46946682         7339.278    -0.187
   8   3p3/2  3/2  -2   3      -2.40011293         4289.283     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -17.034
                                      (S)           -17.108
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001138


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324661183
                  INT       -0.0324661183     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001198833
                  INT       -0.0001198833     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000029055
                  INT        0.0000029055     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241511669
                  INT       -0.0241511669     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004614349
                  INT       -0.0004614349     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000703147
                  INT       -0.0000703147     RAT   1.0000000000
 IT   3  charge   DNS        0.0010561697
                  INT        0.0010561697     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025809903
                  INT       -0.0025809903     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000522426
                  INT        0.0000522426     RAT   1.0000000000
 IT   4  charge   DNS        0.0151774049
                  INT        0.0151774049     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027945109
                  INT       -0.0027945109     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000067660
                  INT       -0.0000067660     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329313434
                  INT       -0.0329313434     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001443843
                  INT       -0.0001443843     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001439
                  INT       -0.0000001439     RAT   1.0000000002
 IT   6  charge   DNS       -0.0499920282
                  INT       -0.0499920282     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006202836
                  INT       -0.0006202836     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000128718
                  INT        0.0000128718     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435809288
                  INT       -0.0435809288     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000510017
                  INT       -0.0000510017     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000441001
                  INT       -0.0000441001     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275827056
                  INT       -0.0275827056     RAT   1.0000000000
 IT   8  spin     DNS        0.0044456770
                  INT        0.0044456770     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002668223
                  INT       -0.0002668223     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000178855
 <SCF>:     TOTDOSEF    30.2926858802  TOTDOSEFX   30.2926858802

 <CHRDNS>:  TOTNOS       9.0000178855  DQ           0.0000178855
 <CHRDNS>:  TOTDOS      30.2926858802  TOTDOSX     30.2926858802


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001789 els.
 E_F CORRECTION     -0.00000059
 NEW FERMI ENERGY    0.69921540


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0010  -0.0004  -0.00000  0.00000    -1.20 s      0.00
  p    1.5615   1.5347    0.0116  -0.0007   0.00040 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0215   0.0006  -0.00109 -0.00001    -0.01 cor    0.00
  f    0.3699   0.0596    0.0046   0.0005  -0.00026  0.00001   -0.01
 sum   3.5373   2.9681    0.0388  -0.0000  -0.00095 -0.00002    -1.21 v+c   -1.21
 E_band         1.28636238 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0005  -0.0003  -0.00000  0.00000    -1.84 s      0.84
  p    2.6635   0.6619   -0.0144  -0.0005   0.00013 -0.00003    -0.03 ns    -0.01
  d   17.3250   2.6044   -0.4877  -0.0081   0.02372 -0.00026    -0.03 cor    0.83
  f    0.3788   0.0666    0.0045   0.0004  -0.00019  0.00001   -0.01
 sum  20.5330   3.8965   -0.4970  -0.0085   0.02366 -0.00028    -1.90 v+c   -1.07
 E_band         2.21884084 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0007  -0.0007  -0.00000  0.00000    -3.86 s      3.74
  p    2.4773   0.7278   -0.0070  -0.0011   0.00021 -0.00002    -0.01 ns    -0.02
  d   17.8009   3.5920   -0.2466  -0.0374   0.00855  0.00055     0.28 cor    3.72
  f    0.3653   0.0633    0.0044   0.0004  -0.00020  0.00001   -0.01
 sum  20.8043   4.9897   -0.2486  -0.0388   0.00856  0.00054    -3.60 v+c    0.12
 E_band         2.86844291 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0008  -0.0010  -0.00000  0.00000    -5.95 s      7.41
  p    2.4103   0.7692   -0.0037  -0.0016   0.00023 -0.00002     0.00 ns    -0.03
  d   16.2547   4.5988    0.1999  -0.0732  -0.01636  0.00065     0.55 cor    7.37
  f    0.3522   0.0605    0.0043   0.0004  -0.00020  0.00001   -0.01
 sum  19.1775   6.0683    0.2013  -0.0754  -0.01632  0.00064    -5.40 v+c    1.97
 E_band         3.50213949 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0046   0.0003  -0.00000 -0.00000     1.01 s      0.03
  p    1.4928   1.5392    0.0123  -0.0002  -0.00020  0.00001     0.00 ns    -0.00
  d    1.9197   0.3695   -0.0089  -0.0012   0.00083 -0.00000     0.01 cor    0.03
  f    0.3390   0.0626   -0.0013  -0.0004   0.00007 -0.00000    0.01
 sum   3.9906   3.0118    0.0066  -0.0015   0.00070  0.00000     1.03 v+c    1.05
 E_band         1.26498797 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0041  -0.0001  -0.00000  0.00000    -0.33 s      0.07
  p    2.0726   0.7246    0.0067  -0.0010  -0.00025  0.00001     0.02 ns    -0.00
  d   11.9368   2.5905    0.1845  -0.0012  -0.00799  0.00007     0.02 cor    0.07
  f    0.3700   0.0687   -0.0010  -0.0004   0.00007 -0.00000    0.00
 sum  14.5962   3.9358    0.1944  -0.0027  -0.00818  0.00008    -0.29 v+c   -0.22
 E_band         2.16201848 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0042  -0.0000  -0.00000 -0.00000     0.09 s     -0.28
  p    1.9756   0.7830    0.0082  -0.0009  -0.00026  0.00001     0.02 ns     0.00
  d   16.8000   3.5852    0.3158   0.0066  -0.01076 -0.00022    -0.08 cor   -0.28
  f    0.3551   0.0657   -0.0011  -0.0004   0.00007 -0.00000    0.00
 sum  19.3499   5.0266    0.3271   0.0053  -0.01096 -0.00022     0.03 v+c   -0.25
 E_band         2.80465395 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0041   0.0017  -0.00000 -0.00000     9.91 s    -17.11
  p    1.9606   0.8148    0.0055   0.0017  -0.00021 -0.00001    -0.03 ns     0.07
  d   21.2408   4.6078    0.3946   0.1692   0.05760 -0.00234    -1.61 cor  -17.03
  f    0.3410   0.0627   -0.0009  -0.0003   0.00007 -0.00000    0.00
 sum  23.7674   6.1068    0.4034   0.1723   0.05745 -0.00236     8.27 v+c   -8.77
 E_band         3.45540880 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2927   9.0000             0.0109           -0.00032
 E_band         4.88406515 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968067224249360     
 <SCF>:   QEL    21.896534925762847     
 <SCF>:   QEL    22.989656618813346     
 <SCF>:   QEL    24.068274339304256     
 <SCF>:   QEL    13.011775630032789     
 <SCF>:   QEL    21.935764798421364     
 <SCF>:   QEL    23.026561334477179     
 <SCF>:   QEL    24.106792850612127     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96807  -0.03193   0.00000    1  -0.00713   0.00500
       2   721  22  21.89653  -0.10347   0.00000    1  -0.00713   0.00500
       3   721  23  22.98966  -0.01034  -0.00000    1  -0.00713   0.00500
       4   721  24  24.06827   0.06827  -0.00000    1  -0.00713   0.00500
       5   721  13  13.01178   0.01178  -0.00000    2   0.00713  -0.00500
       6   721  22  21.93576  -0.06424  -0.00000    2   0.00713  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00713  -0.00500
       8   721  24  24.10679   0.10679  -0.00000    2   0.00713  -0.00500

     total energy       -3090.30211396

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750885
 *******************************************************************************

     rms-error for type  1:  V =  2.0433D-04     B =  7.2506D-05
     rms-error for type  2:  V =  1.3861D-04     B =  2.8089D-04
     rms-error for type  3:  V =  1.7132D-04     B =  2.6297D-04
     rms-error for type  4:  V =  1.8639D-04     B =  9.5135D-05
     rms-error for type  5:  V =  3.3761D-04     B =  6.0409D-05
     rms-error for type  6:  V =  7.0856D-05     B =  1.3724D-04
     rms-error for type  7:  V =  2.2114D-04     B =  7.4000D-04
     rms-error for type  8:  V =  1.4110D-04     B =  3.8597D-04
     iter.  39     average:  V =  3.3761D-04     B =  7.4000D-04

     execution time for last iteration        13.675 sec


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


 *******************************************************************************
  39 ERR 0.338E-03 0.740E-03 EF  0.69922 -0.00000 D  30.293 M   0.0109  -0.0003
     ETOT      -3090.30211396    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388109     2     2    core     -
          Al     1  13   2  s  1/2      -6.751590     2     4    core     -
          Al     1  13   2  p  1/2      -3.994674
          Al     1  13   2  p  3/2      -3.962350     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622197     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133033     2     4    core     -
          Ti     2  22   2  p  1/2     -31.688855
          Ti     2  22   2  p  3/2     -31.265856     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370492     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686577
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031179     2     2    core     -
          V      3  23   2  s  1/2     -42.986707     2     4    core     -
          V      3  23   2  p  1/2     -36.111042
          V      3  23   2  p  3/2     -35.590751     6    10    core     -
          V      3  23   3  s  1/2      -3.933635     2    12    core     -
          V      3  23   3  p  1/2      -2.077456
          V      3  23   3  p  3/2      -2.016024     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204136     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049788     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737967
          Cr     4  24   2  p  3/2     -40.104378     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489586     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459286
          Cr     4  24   3  p  3/2      -2.382578     6    18    core     -

          Al     5  13   1  s  1/2    -109.410761     2     2    core     -
          Al     5  13   2  s  1/2      -6.768272     2     4    core     -
          Al     5  13   2  p  1/2      -4.011558
          Al     5  13   2  p  3/2      -3.979205     6    10    core     -

          Ti     6  22   1  s  1/2    -355.646884     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159698     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715304
          Ti     6  22   2  p  3/2     -31.292316     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391050     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705544
          Ti     6  22   3  p  3/2      -1.657284     6    18    core     -

          V      7  23   1  s  1/2    -392.054395     2     2    core     -
          V      7  23   2  s  1/2     -43.010489     2     4    core     -
          V      7  23   2  p  1/2     -36.134750
          V      7  23   2  p  3/2     -35.614462     6    10    core     -
          V      7  23   3  s  1/2      -3.953400     2    12    core     -
          V      7  23   3  p  1/2      -2.096133
          V      7  23   3  p  3/2      -2.034574     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218862     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063616     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751865
          Cr     8  24   2  p  3/2     -40.118270     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501910     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471019
          Cr     8  24   3  p  3/2      -2.394235     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38811515      -345271.503    -0.997
   1   1s1/2  1/2  -1   2    -109.38810309       345271.509     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75159639       -23337.687    -1.000
   1   2s1/2  1/2  -1   3      -6.75158323        23337.680     1.000
                                                     -0.008     0.000

   1   2p3/2 -3/2  -2  18      -3.96235788        -3544.013    -1.000
   1   2p3/2 -1/2  -2   3      -3.96235279        -1181.805    -0.333
   1   2p1/2 -1/2   1   5      -3.99467133        -6004.950     0.333
   1   2p3/2  1/2  -2   3      -3.96234771         1180.871     0.334
   1   2p1/2  1/2   1   3      -3.99467642         6005.883    -0.333
   1   2p3/2  3/2  -2   3      -3.96234262         3544.013     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    -355.62219930     -1761355.167    -0.992
   2   1s1/2  1/2  -1   2    -355.62219516      1761355.188     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.13311763      -154128.941    -0.999
   2   2s1/2  1/2  -1   3     -38.13294769       154129.851     0.999
                                                      0.910    -0.000

   2   2p3/2 -3/2  -2  10     -31.26592405       -25846.268    -0.998
   2   2p3/2 -1/2  -2   3     -31.26587881        -8617.765    -0.332
   2   2p1/2 -1/2   1   5     -31.68883256       -45065.652     0.332
   2   2p3/2  1/2  -2   3     -31.26583357         8613.134     0.333
   2   2p1/2  1/2   1   3     -31.68887694        45070.126    -0.332
   2   2p3/2  3/2  -2   2     -31.26578834        25846.423     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37073902       -21222.535    -1.000
   2   3s1/2  1/2  -1   3      -3.37024552        21222.371     1.000
                                                     -0.163     0.000

   2   3p3/2 -3/2  -2  14      -1.63871860        -2966.674    -1.000
   2   3p3/2 -1/2  -2   4      -1.63855543         -997.427    -0.324
   2   3p1/2 -1/2   1   5      -1.68649739        -5179.041     0.324
   2   3p3/2  1/2  -2   3      -1.63839337          980.588     0.342
   2   3p1/2  1/2   1   3      -1.68665974         5195.920    -0.342
   2   3p3/2  3/2  -2   3      -1.63823239         2966.630     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.762
                                      (S)             0.768
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000354

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03118280     -2023733.009    -0.991
   3   1s1/2  1/2  -1   2    -392.03117588      2023733.140     0.991
                                                      0.131    -0.000

   3   2s1/2 -1/2  -1   7     -42.98717100      -180155.031    -0.998
   3   2s1/2  1/2  -1   3     -42.98624350       180160.126     0.998
                                                      5.095    -0.000

   3   2p3/2 -3/2  -2   9     -35.59111689       -30275.589    -0.998
   3   2p3/2 -1/2  -2   3     -35.59087301       -10103.913    -0.331
   3   2p1/2 -1/2   1   5     -36.11092305       -53001.873     0.331
   3   2p3/2  1/2  -2   3     -35.59062935        10080.149     0.334
   3   2p1/2  1/2   1   3     -36.11116166        53024.763    -0.333
   3   2p3/2  3/2  -2   3     -35.59038591        30276.451     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93484055       -25389.271    -1.000
   3   3s1/2  1/2  -1   3      -3.93243000        25387.677     1.000
                                                     -1.594     0.000

   3   3p3/2 -3/2  -2  14      -2.01720321        -3599.530    -1.000
   3   3p3/2 -1/2  -2   4      -2.01639654        -1240.816    -0.298
   3   3p1/2 -1/2   1   5      -2.07708167        -6281.093     0.298
   3   3p3/2  1/2  -2   4      -2.01561082         1163.091     0.367
   3   3p1/2  1/2   1   4      -2.07786976         6359.184    -0.367
   3   3p3/2  3/2  -2   3      -2.01484450         3599.155     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.612
                                      (S)             3.632
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000705

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20414492     -2312158.917    -0.990
   4   1s1/2  1/2  -1   2    -430.20412672      2312159.313     0.990
                                                      0.396    -0.000

   4   2s1/2 -1/2  -1   7     -48.05096221      -209101.823    -0.998
   4   2s1/2  1/2  -1   3     -48.04861318       209114.882     0.998
                                                     13.058    -0.000

   4   2p3/2 -3/2  -2   9     -40.10529922       -35185.259    -0.998
   4   2p3/2 -1/2  -2   3     -40.10468395       -11757.502    -0.330
   4   2p1/2 -1/2   1   5     -40.73766823       -61855.202     0.329
   4   2p3/2  1/2  -2   3     -40.10406984        11700.316     0.335
   4   2p1/2  1/2   1   3     -40.73826880        61910.150    -0.334
   4   2p3/2  3/2  -2   3     -40.10345690        35187.463     0.998
                                                     -0.033    -0.000

   4   3s1/2 -1/2  -1  11      -4.49234284       -29942.670    -1.000
   4   3s1/2  1/2  -1   3      -4.48682910        29936.956     1.000
                                                     -5.714     0.000

   4   3p3/2 -3/2  -2  14      -2.38525687        -4285.058    -1.000
   4   3p3/2 -1/2  -2   4      -2.38338541        -1521.100    -0.269
   4   3p1/2 -1/2   1   5      -2.45847411        -7468.721     0.269
   4   3p3/2  1/2  -2   4      -2.38160324         1352.345     0.393
   4   3p1/2  1/2   1   4      -2.46026449         7638.763    -0.393
   4   3p3/2  3/2  -2   3      -2.37989871         4283.770     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.706
                                      (S)             7.740
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000632

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41075685      -345275.014    -0.997
   5   1s1/2  1/2  -1   2    -109.41076522       345275.023     0.997
                                                      0.009    -0.000

   5   2s1/2 -1/2  -1  12      -6.76826884       -23350.221    -1.000
   5   2s1/2  1/2  -1   2      -6.76827537        23350.236     1.000
                                                      0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.97920163        -3547.013    -1.000
   5   2p3/2 -1/2  -2   3      -3.97920404        -1182.117    -0.333
   5   2p1/2 -1/2   1   5      -4.01155953        -6010.673     0.333
   5   2p3/2  1/2  -2   3      -3.97920646         1182.560     0.333
   5   2p1/2  1/2   1   3      -4.01155711         6010.227    -0.333
   5   2p3/2  3/2  -2   2      -3.97920887         3547.016     1.000
                                                     -0.000     0.000

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


          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    -355.64688841     -1761353.542    -0.992
   6   1s1/2  1/2  -1   2    -355.64687924      1761353.580     0.992
                                                      0.038    -0.000

   6   2s1/2 -1/2  -1   8     -38.15969103      -154128.508    -0.999
   6   2s1/2  1/2  -1   2     -38.15970565       154128.381     0.999
                                                     -0.127     0.000

   6   2p3/2 -3/2  -2  10     -31.29231204       -25845.844    -0.998
   6   2p3/2 -1/2  -2   3     -31.29231460        -8615.147    -0.333
   6   2p1/2 -1/2   1   5     -31.71530534       -45067.091     0.332
   6   2p3/2  1/2  -2   3     -31.29231716         8615.408     0.333
   6   2p1/2  1/2   1   3     -31.71530292        45066.854    -0.332
   6   2p3/2  3/2  -2   2     -31.29231972        25845.821     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39103274       -21256.110    -1.000
   6   3s1/2  1/2  -1   3      -3.39106791        21256.199     1.000
                                                      0.088    -0.000

   6   3p3/2 -3/2  -2  14      -1.65726963        -2974.411    -1.000
   6   3p3/2 -1/2  -2   3      -1.65727905         -990.985    -0.334
   6   3p1/2 -1/2   1   5      -1.70554908        -5201.366     0.334
   6   3p3/2  1/2  -2   3      -1.65728848          991.967     0.333
   6   3p1/2  1/2   1   3      -1.70553946         5200.351    -0.333
   6   3p3/2  3/2  -2   3      -1.65729791         2974.444     1.000
                                                     -0.001     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:  0.00000090

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05439685     -2023733.351    -0.991
   7   1s1/2  1/2  -1   2    -392.05439277      2023733.352     0.991
                                                      0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01040370      -180158.214    -0.998
   7   2s1/2  1/2  -1   3     -43.01057392       180157.261     0.998
                                                     -0.953     0.000

   7   2p3/2 -3/2  -2   9     -35.61439577       -30275.985    -0.998
   7   2p3/2 -1/2  -2   3     -35.61443974       -10089.824    -0.333
   7   2p1/2 -1/2   1   5     -36.13477133       -53015.186     0.332
   7   2p3/2  1/2  -2   3     -35.61448372        10094.113     0.332
   7   2p1/2  1/2   1   3     -36.13472831        53011.062    -0.332
   7   2p3/2  3/2  -2   2     -35.61452771        30275.822     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95318287       -25413.748    -1.000
   7   3s1/2  1/2  -1   3      -3.95361655        25414.079     1.000
                                                      0.331    -0.000

   7   3p3/2 -3/2  -2  14      -2.03436367        -3605.492    -1.000
   7   3p3/2 -1/2  -2   4      -2.03450312        -1194.996    -0.339
   7   3p1/2 -1/2   1   5      -2.09620354        -6339.738     0.339
   7   3p3/2  1/2  -2   3      -2.03464320         1208.833     0.327
   7   3p1/2  1/2   1   3      -2.09606292         6325.814    -0.327
   7   3p3/2  3/2  -2   3      -2.03478392         3605.580     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.617
                                      (S)            -0.620
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000061

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21884932     -2312162.197    -0.990
   8   1s1/2  1/2  -1   2    -430.21887463      2312161.372     0.990
                                                     -0.825     0.000

   8   2s1/2 -1/2  -1   7     -48.06107939      -209123.687    -0.998
   8   2s1/2  1/2  -1   3     -48.06615279       209095.450     0.998
                                                    -28.237     0.000

   8   2p3/2 -3/2  -2   9     -40.11628245       -35189.054    -0.998
   8   2p3/2 -1/2  -2   4     -40.11760183       -11667.777    -0.338
   8   2p1/2 -1/2   1   5     -40.75251852       -61942.034     0.337
   8   2p3/2  1/2  -2   3     -40.11892659        11791.141     0.327
   8   2p1/2  1/2   1   3     -40.75122307        61823.512    -0.326
   8   2p3/2  3/2  -2   3     -40.12025679        35184.285     0.998
                                                      0.072     0.000

   8   3s1/2 -1/2  -1  11      -4.49595998       -29946.617    -1.000
   8   3s1/2  1/2  -1   3      -4.50786074        29958.845     1.000
                                                     12.228    -0.000

   8   3p3/2 -3/2  -2  14      -2.38845199        -4286.491    -1.000
   8   3p3/2 -1/2  -2   4      -2.39193920        -1285.464    -0.457
   8   3p1/2 -1/2   1   5      -2.47332460        -7713.381     0.457
   8   3p3/2  1/2  -2   4      -2.39575624         1652.267     0.190
   8   3p1/2  1/2   1   4      -2.46948993         7343.814    -0.190
   8   3p3/2  3/2  -2   3      -2.40001907         4289.257     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.761
                                      (S)           -16.834
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001121


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324663935
                  INT       -0.0324663935     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001187657
                  INT       -0.0001187657     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000029512
                  INT        0.0000029512     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241482631
                  INT       -0.0241482631     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004297007
                  INT       -0.0004297007     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000704261
                  INT       -0.0000704261     RAT   1.0000000000
 IT   3  charge   DNS        0.0010588122
                  INT        0.0010588122     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025606995
                  INT       -0.0025606995     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000521391
                  INT        0.0000521391     RAT   1.0000000000
 IT   4  charge   DNS        0.0151746649
                  INT        0.0151746649     RAT   1.0000000000
 IT   4  spin     DNS       -0.0028074426
                  INT       -0.0028074426     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000084452
                  INT       -0.0000084452     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329313515
                  INT       -0.0329313515     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001425440
                  INT       -0.0001425440     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000657
                  INT        0.0000000657     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499934902
                  INT       -0.0499934902     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006069137
                  INT       -0.0006069137     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000135691
                  INT        0.0000135691     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435811049
                  INT       -0.0435811049     RAT   1.0000000000
 IT   7  spin     DNS        0.0000077124
                  INT        0.0000077124     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000468284
                  INT       -0.0000468284     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275857894
                  INT       -0.0275857894     RAT   1.0000000000
 IT   8  spin     DNS        0.0044129600
                  INT        0.0044129600     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002643755
                  INT       -0.0002643755     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000296156
 <SCF>:     TOTDOSEF    30.2925316594  TOTDOSEFX   30.2925316594

 <CHRDNS>:  TOTNOS       9.0000296156  DQ           0.0000296156
 <CHRDNS>:  TOTDOS      30.2925316594  TOTDOSX     30.2925316594


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002962 els.
 E_F CORRECTION     -0.00000098
 NEW FERMI ENERGY    0.69921443


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0010  -0.0004  -0.00000  0.00000    -1.22 s     -0.00
  p    1.5615   1.5347    0.0114  -0.0007   0.00039 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0216   0.0006  -0.00106 -0.00001    -0.01 cor   -0.00
  f    0.3699   0.0596    0.0047   0.0005  -0.00025  0.00001   -0.01
 sum   3.5373   2.9681    0.0387   0.0001  -0.00092 -0.00001    -1.23 v+c   -1.23
 E_band         1.28635865 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0005  -0.0003  -0.00000  0.00000    -1.75 s      0.77
  p    2.6634   0.6619   -0.0142  -0.0004   0.00011 -0.00003    -0.03 ns    -0.01
  d   17.3247   2.6044   -0.4909  -0.0076   0.02352 -0.00026    -0.03 cor    0.76
  f    0.3788   0.0666    0.0045   0.0004  -0.00018  0.00001   -0.01
 sum  20.5327   3.8965   -0.5001  -0.0079   0.02346 -0.00028    -1.83 v+c   -1.07
 E_band         2.21884440 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0006  -0.0007  -0.00000  0.00000    -3.77 s      3.63
  p    2.4773   0.7278   -0.0070  -0.0010   0.00019 -0.00002    -0.02 ns    -0.02
  d   17.8006   3.5920   -0.2544  -0.0367   0.00850  0.00054     0.27 cor    3.61
  f    0.3653   0.0633    0.0044   0.0004  -0.00019  0.00001   -0.01
 sum  20.8039   4.9897   -0.2563  -0.0380   0.00851  0.00053    -3.51 v+c    0.10
 E_band         2.86844066 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0008  -0.0011  -0.00000  0.00000    -6.13 s      7.74
  p    2.4103   0.7692   -0.0035  -0.0016   0.00021 -0.00002     0.00 ns    -0.03
  d   16.2533   4.5988    0.2084  -0.0758  -0.01763  0.00068     0.57 cor    7.71
  f    0.3523   0.0605    0.0043   0.0004  -0.00019  0.00001   -0.01
 sum  19.1760   6.0683    0.2100  -0.0781  -0.01761  0.00067    -5.56 v+c    2.14
 E_band         3.50212343 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0046   0.0003  -0.00000 -0.00000     1.02 s      0.02
  p    1.4928   1.5392    0.0121  -0.0001  -0.00021  0.00001     0.00 ns    -0.00
  d    1.9196   0.3695   -0.0087  -0.0012   0.00087 -0.00000     0.01 cor    0.02
  f    0.3390   0.0626   -0.0013  -0.0004   0.00008 -0.00000    0.01
 sum   3.9906   3.0118    0.0067  -0.0014   0.00074  0.00000     1.04 v+c    1.07
 E_band         1.26498426 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0041  -0.0001  -0.00000  0.00000    -0.27 s     -0.00
  p    2.0725   0.7246    0.0069  -0.0010  -0.00026  0.00001     0.02 ns    -0.00
  d   11.9367   2.5905    0.1868  -0.0008  -0.00825  0.00007     0.02 cor   -0.00
  f    0.3699   0.0687   -0.0010  -0.0004   0.00008 -0.00000    0.00
 sum  14.5961   3.9358    0.1968  -0.0023  -0.00844  0.00008    -0.22 v+c   -0.22
 E_band         2.16200943 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0042   0.0000  -0.00000 -0.00000     0.33 s     -0.62
  p    1.9756   0.7830    0.0082  -0.0008  -0.00027  0.00001     0.01 ns     0.00
  d   16.8002   3.5852    0.3212   0.0091  -0.01086 -0.00027    -0.11 cor   -0.62
  f    0.3551   0.0657   -0.0011  -0.0004   0.00008 -0.00000    0.00
 sum  19.3502   5.0266    0.3325   0.0079  -0.01106 -0.00026     0.24 v+c   -0.38
 E_band         2.80465217 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0041   0.0017  -0.00000 -0.00000     9.77 s    -16.83
  p    1.9606   0.8148    0.0056   0.0017  -0.00022 -0.00001    -0.03 ns     0.07
  d   21.2420   4.6078    0.3930   0.1669   0.05630 -0.00231    -1.59 cor  -16.76
  f    0.3410   0.0627   -0.0008  -0.0003   0.00008 -0.00000    0.00
 sum  23.7686   6.1068    0.4019   0.1699   0.05615 -0.00232     8.16 v+c   -8.60
 E_band         3.45542720 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2925   9.0000             0.0108           -0.00032
 E_band         4.88405890 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968062985699904     
 <SCF>:   QEL    21.896547597570734     
 <SCF>:   QEL    22.989656042886278     
 <SCF>:   QEL    24.068269944971490     
 <SCF>:   QEL    13.011772504088459     
 <SCF>:   QEL    21.935757358512074     
 <SCF>:   QEL    23.026562839739029     
 <SCF>:   QEL    24.106813334820348     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96806  -0.03194   0.00000    1  -0.00713   0.00500
       2   721  22  21.89655  -0.10345  -0.00000    1  -0.00713   0.00500
       3   721  23  22.98966  -0.01034  -0.00000    1  -0.00713   0.00500
       4   721  24  24.06827   0.06827  -0.00000    1  -0.00713   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00713  -0.00500
       6   721  22  21.93576  -0.06424   0.00000    2   0.00713  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00713  -0.00500
       8   721  24  24.10681   0.10681  -0.00000    2   0.00713  -0.00500

     total energy       -3090.30211402

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750884
 *******************************************************************************

     rms-error for type  1:  V =  2.1135D-04     B =  9.8973D-05
     rms-error for type  2:  V =  3.1852D-04     B =  1.7037D-04
     rms-error for type  3:  V =  1.7730D-04     B =  1.5030D-04
     rms-error for type  4:  V =  2.1312D-04     B =  1.7674D-04
     rms-error for type  5:  V =  3.2603D-04     B =  6.8217D-05
     rms-error for type  6:  V =  9.0067D-05     B =  2.4202D-04
     rms-error for type  7:  V =  2.3058D-04     B =  5.2642D-04
     rms-error for type  8:  V =  3.3501D-04     B =  3.6772D-04
     iter.  40     average:  V =  3.3501D-04     B =  5.2642D-04

     execution time for last iteration        13.679 sec


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


 *******************************************************************************
  40 ERR 0.335E-03 0.526E-03 EF  0.69921 -0.00000 D  30.293 M   0.0108  -0.0003
     ETOT      -3090.30211402    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388118     2     2    core     -
          Al     1  13   2  s  1/2      -6.751587     2     4    core     -
          Al     1  13   2  p  1/2      -3.994672
          Al     1  13   2  p  3/2      -3.962348     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622228     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133052     2     4    core     -
          Ti     2  22   2  p  1/2     -31.688876
          Ti     2  22   2  p  3/2     -31.265877     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370495     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686580
          Ti     2  22   3  p  3/2      -1.638478     6    18    core     -

          V      3  23   1  s  1/2    -392.031193     2     2    core     -
          V      3  23   2  s  1/2     -42.986716     2     4    core     -
          V      3  23   2  p  1/2     -36.111051
          V      3  23   2  p  3/2     -35.590761     6    10    core     -
          V      3  23   3  s  1/2      -3.933635     2    12    core     -
          V      3  23   3  p  1/2      -2.077456
          V      3  23   3  p  3/2      -2.016024     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204164     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049805     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737986
          Cr     4  24   2  p  3/2     -40.104396     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489586     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459285
          Cr     4  24   3  p  3/2      -2.382577     6    18    core     -

          Al     5  13   1  s  1/2    -109.410762     2     2    core     -
          Al     5  13   2  s  1/2      -6.768267     2     4    core     -
          Al     5  13   2  p  1/2      -4.011553
          Al     5  13   2  p  3/2      -3.979200     6    10    core     -

          Ti     6  22   1  s  1/2    -355.646903     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159707     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715315
          Ti     6  22   2  p  3/2     -31.292326     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391050     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705544
          Ti     6  22   3  p  3/2      -1.657284     6    18    core     -

          V      7  23   1  s  1/2    -392.054407     2     2    core     -
          V      7  23   2  s  1/2     -43.010494     2     4    core     -
          V      7  23   2  p  1/2     -36.134756
          V      7  23   2  p  3/2     -35.614468     6    10    core     -
          V      7  23   3  s  1/2      -3.953398     2    12    core     -
          V      7  23   3  p  1/2      -2.096131
          V      7  23   3  p  3/2      -2.034573     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218901     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063639     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751890
          Cr     8  24   2  p  3/2     -40.118294     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501910     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471019
          Cr     8  24   3  p  3/2      -2.394235     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38812438      -345271.513    -0.997
   1   1s1/2  1/2  -1   2    -109.38811231       345271.519     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75159389       -23337.693    -1.000
   1   2s1/2  1/2  -1   3      -6.75158071        23337.686     1.000
                                                     -0.008     0.000

   1   2p3/2 -3/2  -2  18      -3.96235605        -3544.015    -1.000
   1   2p3/2 -1/2  -2   3      -3.96235095        -1181.806    -0.333
   1   2p1/2 -1/2   1   5      -3.99466949        -6004.952     0.333
   1   2p3/2  1/2  -2   3      -3.96234585         1180.871     0.334
   1   2p1/2  1/2   1   3      -3.99467459         6005.887    -0.333
   1   2p3/2  3/2  -2   3      -3.96234075         3544.015     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    -355.62223046     -1761355.180    -0.992
   2   1s1/2  1/2  -1   2    -355.62222623      1761355.201     0.992
                                                      0.022    -0.000

   2   2s1/2 -1/2  -1   8     -38.13313799      -154128.965    -0.999
   2   2s1/2  1/2  -1   3     -38.13296611       154129.885     0.999
                                                      0.920    -0.000

   2   2p3/2 -3/2  -2  10     -31.26594569       -25846.273    -0.998
   2   2p3/2 -1/2  -2   3     -31.26589992        -8617.794    -0.332
   2   2p1/2 -1/2   1   5     -31.68885325       -45065.636     0.332
   2   2p3/2  1/2  -2   3     -31.26585415         8613.109     0.333
   2   2p1/2  1/2   1   3     -31.68889815        45070.163    -0.332
   2   2p3/2  3/2  -2   2     -31.26580840        25846.430     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37074481       -21222.564    -1.000
   2   3s1/2  1/2  -1   3      -3.37024537        21222.400     1.000
                                                     -0.164     0.000

   2   3p3/2 -3/2  -2  14      -1.63872367        -2966.680    -1.000
   2   3p3/2 -1/2  -2   4      -1.63855849         -997.535    -0.324
   2   3p1/2 -1/2   1   5      -1.68649861        -5178.945     0.324
   2   3p3/2  1/2  -2   3      -1.63839444          980.490     0.342
   2   3p1/2  1/2   1   3      -1.68666295         5196.030    -0.342
   2   3p3/2  3/2  -2   3      -1.63823150         2966.636     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.773
                                      (S)             0.779
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000361

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03119648     -2023733.014    -0.991
   3   1s1/2  1/2  -1   2    -392.03118950      2023733.146     0.991
                                                      0.132    -0.000

   3   2s1/2 -1/2  -1   7     -42.98718150      -180155.035    -0.998
   3   2s1/2  1/2  -1   3     -42.98624982       180160.153     0.998
                                                      5.118    -0.000

   3   2p3/2 -3/2  -2   9     -35.59112766       -30275.590    -0.998
   3   2p3/2 -1/2  -2   3     -35.59088267       -10103.968    -0.331
   3   2p1/2 -1/2   1   5     -36.11093168       -53001.826     0.331
   3   2p3/2  1/2  -2   3     -35.59063790        10080.097     0.334
   3   2p1/2  1/2   1   3     -36.11117137        53024.820    -0.333
   3   2p3/2  3/2  -2   3     -35.59039336        30276.456     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93484622       -25389.287    -1.000
   3   3s1/2  1/2  -1   3      -3.93242463        25387.686     1.000
                                                     -1.601     0.000

   3   3p3/2 -3/2  -2  14      -2.01720861        -3599.533    -1.000
   3   3p3/2 -1/2  -2   4      -2.01639813        -1241.016    -0.298
   3   3p1/2 -1/2   1   5      -2.07708006        -6280.897     0.298
   3   3p3/2  1/2  -2   4      -2.01560880         1162.933     0.367
   3   3p1/2  1/2   1   4      -2.07787176         6359.348    -0.367
   3   3p3/2  3/2  -2   3      -2.01483904         3599.156     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.629
                                      (S)             3.649
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000709

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20417291     -2312158.929    -0.990
   4   1s1/2  1/2  -1   2    -430.20415474      2312159.324     0.990
                                                      0.395    -0.000

   4   2s1/2 -1/2  -1   7     -48.05097332      -209101.890    -0.998
   4   2s1/2  1/2  -1   3     -48.04863576       209114.884     0.998
                                                     12.994    -0.000

   4   2p3/2 -3/2  -2   9     -40.10531315       -35185.271    -0.998
   4   2p3/2 -1/2  -2   3     -40.10470088       -11757.364    -0.330
   4   2p1/2 -1/2   1   5     -40.73768823       -61855.349     0.329
   4   2p3/2  1/2  -2   3     -40.10408977        11700.457     0.335
   4   2p1/2  1/2   1   3     -40.73828588        61910.030    -0.334
   4   2p3/2  3/2  -2   3     -40.10347980        35187.465     0.998
                                                     -0.033    -0.000

   4   3s1/2 -1/2  -1  11      -4.49232947       -29942.676    -1.000
   4   3s1/2  1/2  -1   3      -4.48684205        29936.995     1.000
                                                     -5.681     0.000

   4   3p3/2 -3/2  -2  14      -2.38524378        -4285.058    -1.000
   4   3p3/2 -1/2  -2   4      -2.38338159        -1520.619    -0.269
   4   3p1/2 -1/2   1   5      -2.45847721        -7469.215     0.269
   4   3p3/2  1/2  -2   4      -2.38160783         1352.666     0.393
   4   3p1/2  1/2   1   4      -2.46025915         7638.446    -0.393
   4   3p3/2  3/2  -2   3      -2.37991099         4283.778     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.673
                                      (S)             7.708
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000629

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41075824      -345275.022    -0.997
   5   1s1/2  1/2  -1   2    -109.41076657       345275.031     0.997
                                                      0.009    -0.000

   5   2s1/2 -1/2  -1  12      -6.76826336       -23350.220    -1.000
   5   2s1/2  1/2  -1   2      -6.76826984        23350.235     1.000
                                                      0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.97919651        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97919890        -1182.119    -0.333
   5   2p1/2 -1/2   1   5      -4.01155437        -6010.671     0.333
   5   2p3/2  1/2  -2   3      -3.97920129         1182.558     0.333
   5   2p1/2  1/2   1   3      -4.01155197         6010.230    -0.333
   5   2p3/2  3/2  -2   2      -3.97920368         3547.016     1.000
                                                     -0.000     0.000

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


          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    -355.64690806     -1761353.555    -0.992
   6   1s1/2  1/2  -1   2    -355.64689893      1761353.593     0.992
                                                      0.039    -0.000

   6   2s1/2 -1/2  -1   8     -38.15970149      -154128.523    -0.999
   6   2s1/2  1/2  -1   2     -38.15971330       154128.412     0.999
                                                     -0.111     0.000

   6   2p3/2 -3/2  -2  10     -31.29232344       -25845.848    -0.998
   6   2p3/2 -1/2  -2   3     -31.29232526        -8615.187    -0.333
   6   2p1/2 -1/2   1   5     -31.71531536       -45067.063     0.332
   6   2p3/2  1/2  -2   3     -31.29232709         8615.372     0.333
   6   2p1/2  1/2   1   3     -31.71531367        45066.899    -0.332
   6   2p3/2  3/2  -2   2     -31.29232891        25845.828     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39103687       -21256.120    -1.000
   6   3s1/2  1/2  -1   3      -3.39106362        21256.206     1.000
                                                      0.086    -0.000

   6   3p3/2 -3/2  -2  14      -1.65727363        -2974.413    -1.000
   6   3p3/2 -1/2  -2   3      -1.65728027         -991.130    -0.334
   6   3p1/2 -1/2   1   5      -1.70554753        -5201.225     0.333
   6   3p3/2  1/2  -2   3      -1.65728691          991.823     0.333
   6   3p1/2  1/2   1   3      -1.70554070         5200.499    -0.333
   6   3p3/2  3/2  -2   3      -1.65729355         2974.445     1.000
                                                     -0.001     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:  0.00000097

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05440939     -2023733.360    -0.991
   7   1s1/2  1/2  -1   2    -392.05440533      2023733.363     0.991
                                                      0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.01041467      -180158.198    -0.998
   7   2s1/2  1/2  -1   3     -43.01057283       180157.312     0.998
                                                     -0.886     0.000

   7   2p3/2 -3/2  -2   9     -35.61440636       -30275.983    -0.998
   7   2p3/2 -1/2  -2   3     -35.61444717       -10089.979    -0.333
   7   2p1/2 -1/2   1   5     -36.13477571       -53015.044     0.332
   7   2p3/2  1/2  -2   3     -35.61448800        10093.960     0.333
   7   2p1/2  1/2   1   3     -36.13473578        53011.217    -0.332
   7   2p3/2  3/2  -2   2     -35.61452883        30275.832     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95319727       -25413.760    -1.000
   7   3s1/2  1/2  -1   3      -3.95359964        25414.070     1.000
                                                      0.309    -0.000

   7   3p3/2 -3/2  -2  14      -2.03437785        -3605.495    -1.000
   7   3p3/2 -1/2  -2   4      -2.03450718        -1195.490    -0.339
   7   3p1/2 -1/2   1   5      -2.09619721        -6339.241     0.339
   7   3p3/2  1/2  -2   3      -2.03463706         1208.319     0.328
   7   3p1/2  1/2   1   3      -2.09606682         6326.330    -0.327
   7   3p3/2  3/2  -2   3      -2.03476749         3605.578     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.571
                                      (S)            -0.574
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000054

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21888862     -2312162.217    -0.990
   8   1s1/2  1/2  -1   2    -430.21891398      2312161.391     0.990
                                                     -0.827     0.000

   8   2s1/2 -1/2  -1   7     -48.06109812      -209123.756    -0.998
   8   2s1/2  1/2  -1   3     -48.06617918       209095.476     0.998
                                                    -28.280     0.000

   8   2p3/2 -3/2  -2   9     -40.11630428       -35189.067    -0.998
   8   2p3/2 -1/2  -2   4     -40.11762564       -11667.689    -0.338
   8   2p1/2 -1/2   1   5     -40.75254453       -61942.139     0.337
   8   2p3/2  1/2  -2   3     -40.11895240        11791.239     0.327
   8   2p1/2  1/2   1   3     -40.75124713        61823.438    -0.326
   8   2p3/2  3/2  -2   3     -40.12028461        35184.291     0.998
                                                      0.072     0.000

   8   3s1/2 -1/2  -1  11      -4.49595125       -29946.635    -1.000
   8   3s1/2  1/2  -1   3      -4.50786960        29958.886     1.000
                                                     12.251    -0.000

   8   3p3/2 -3/2  -2  14      -2.38844330        -4286.494    -1.000
   8   3p3/2 -1/2  -2   4      -2.39193510        -1285.308    -0.457
   8   3p1/2 -1/2   1   5      -2.47332837        -7713.552     0.457
   8   3p3/2  1/2  -2   4      -2.39575762         1652.656     0.190
   8   3p1/2  1/2   1   4      -2.46948819         7343.434    -0.189
   8   3p3/2  3/2  -2   3      -2.40002731         4289.265     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.782
                                      (S)           -16.855
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001122


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324660639
                  INT       -0.0324660639     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001186008
                  INT       -0.0001186008     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000029394
                  INT        0.0000029394     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241503504
                  INT       -0.0241503504     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004347582
                  INT       -0.0004347582     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000702563
                  INT       -0.0000702563     RAT   1.0000000000
 IT   3  charge   DNS        0.0010581582
                  INT        0.0010581582     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025630110
                  INT       -0.0025630110     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000522190
                  INT        0.0000522190     RAT   1.0000000000
 IT   4  charge   DNS        0.0151759160
                  INT        0.0151759160     RAT   1.0000000000
 IT   4  spin     DNS       -0.0028043473
                  INT       -0.0028043473     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000082682
                  INT       -0.0000082682     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329311993
                  INT       -0.0329311993     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001426284
                  INT       -0.0001426284     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000409
                  INT        0.0000000409     RAT   0.9999999986
 IT   6  charge   DNS       -0.0499929688
                  INT       -0.0499929688     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006079253
                  INT       -0.0006079253     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000135326
                  INT        0.0000135326     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435803156
                  INT       -0.0435803156     RAT   1.0000000000
 IT   7  spin     DNS        0.0000016656
                  INT        0.0000016656     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000464276
                  INT       -0.0000464276     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275845446
                  INT       -0.0275845446     RAT   1.0000000000
 IT   8  spin     DNS        0.0044170357
                  INT        0.0044170357     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002645169
                  INT       -0.0002645169     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999816506
 <SCF>:     TOTDOSEF    30.2930543678  TOTDOSEFX   30.2930543678

 <CHRDNS>:  TOTNOS       8.9999816506  DQ          -0.0000183494
 <CHRDNS>:  TOTDOS      30.2930543678  TOTDOSX     30.2930543678


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001835 els.
 E_F CORRECTION      0.00000061
 NEW FERMI ENERGY    0.69921503


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0010  -0.0004  -0.00000  0.00000    -1.21 s     -0.00
  p    1.5616   1.5347    0.0115  -0.0007   0.00039 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0216   0.0006  -0.00106 -0.00001    -0.01 cor   -0.00
  f    0.3699   0.0596    0.0047   0.0005  -0.00025  0.00001   -0.01
 sum   3.5374   2.9681    0.0388   0.0001  -0.00092 -0.00001    -1.23 v+c   -1.23
 E_band         1.28636093 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0005  -0.0003  -0.00000  0.00000    -1.76 s      0.78
  p    2.6635   0.6619   -0.0141  -0.0004   0.00012 -0.00003    -0.03 ns    -0.01
  d   17.3251   2.6044   -0.4901  -0.0077   0.02354 -0.00026    -0.03 cor    0.77
  f    0.3788   0.0666    0.0045   0.0004  -0.00018  0.00001   -0.01
 sum  20.5332   3.8965   -0.4993  -0.0080   0.02347 -0.00028    -1.84 v+c   -1.06
 E_band         2.21884733 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0006  -0.0007  -0.00000  0.00000    -3.78 s      3.65
  p    2.4774   0.7278   -0.0069  -0.0010   0.00019 -0.00002    -0.02 ns    -0.02
  d   17.8011   3.5920   -0.2529  -0.0368   0.00848  0.00054     0.28 cor    3.63
  f    0.3654   0.0633    0.0044   0.0004  -0.00019  0.00001   -0.01
 sum  20.8046   4.9897   -0.2547  -0.0381   0.00848  0.00053    -3.52 v+c    0.11
 E_band         2.86844538 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0008  -0.0010  -0.00000  0.00000    -6.11 s      7.71
  p    2.4104   0.7692   -0.0034  -0.0016   0.00021 -0.00002     0.00 ns    -0.03
  d   16.2540   4.5988    0.2080  -0.0755  -0.01750  0.00067     0.57 cor    7.67
  f    0.3523   0.0605    0.0043   0.0004  -0.00019  0.00001   -0.01
 sum  19.1768   6.0683    0.2096  -0.0778  -0.01748  0.00066    -5.55 v+c    2.13
 E_band         3.50212684 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0046   0.0003  -0.00000 -0.00000     1.03 s      0.02
  p    1.4928   1.5392    0.0121  -0.0001  -0.00021  0.00001     0.00 ns    -0.00
  d    1.9197   0.3695   -0.0087  -0.0012   0.00087 -0.00000     0.01 cor    0.02
  f    0.3390   0.0626   -0.0013  -0.0004   0.00008 -0.00000    0.01
 sum   3.9906   3.0118    0.0068  -0.0014   0.00074  0.00000     1.04 v+c    1.07
 E_band         1.26498613 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0041  -0.0001  -0.00000  0.00000    -0.28 s      0.01
  p    2.0726   0.7246    0.0070  -0.0010  -0.00026  0.00001     0.02 ns    -0.00
  d   11.9369   2.5905    0.1866  -0.0009  -0.00822  0.00007     0.02 cor    0.01
  f    0.3700   0.0687   -0.0010  -0.0004   0.00008 -0.00000    0.01
 sum  14.5963   3.9358    0.1967  -0.0023  -0.00841  0.00008    -0.23 v+c   -0.22
 E_band         2.16201223 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0042   0.0000  -0.00000 -0.00000     0.30 s     -0.57
  p    1.9757   0.7830    0.0083  -0.0008  -0.00027  0.00001     0.02 ns     0.00
  d   16.8003   3.5852    0.3206   0.0088  -0.01085 -0.00026    -0.10 cor   -0.57
  f    0.3551   0.0657   -0.0011  -0.0004   0.00008 -0.00000    0.00
 sum  19.3503   5.0266    0.3320   0.0076  -0.01104 -0.00026     0.21 v+c   -0.36
 E_band         2.80465327 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0041   0.0017  -0.00000 -0.00000     9.79 s    -16.86
  p    1.9606   0.8148    0.0057   0.0017  -0.00022 -0.00001    -0.03 ns     0.07
  d   21.2420   4.6078    0.3931   0.1671   0.05643 -0.00231    -1.59 cor  -16.78
  f    0.3410   0.0627   -0.0008  -0.0003   0.00008 -0.00000    0.00
 sum  23.7687   6.1068    0.4021   0.1701   0.05629 -0.00233     8.17 v+c   -8.61
 E_band         3.45542577 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2931   9.0000             0.0108           -0.00032
 E_band         4.88406333 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968065764452579     
 <SCF>:   QEL    21.896547184560792     
 <SCF>:   QEL    22.989659729564885     
 <SCF>:   QEL    24.068268496426558     
 <SCF>:   QEL    13.011773509684881     
 <SCF>:   QEL    21.935758463698654     
 <SCF>:   QEL    23.026561993365412     
 <SCF>:   QEL    24.106805475186324     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96807  -0.03193   0.00000    1  -0.00713   0.00500
       2   721  22  21.89655  -0.10345   0.00000    1  -0.00713   0.00500
       3   721  23  22.98966  -0.01034   0.00000    1  -0.00713   0.00500
       4   721  24  24.06827   0.06827   0.00000    1  -0.00713   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00713  -0.00500
       6   721  22  21.93576  -0.06424  -0.00000    2   0.00713  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00713  -0.00500
       8   721  24  24.10681   0.10681   0.00000    2   0.00713  -0.00500

     total energy       -3090.30211397

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750885
 *******************************************************************************

     rms-error for type  1:  V =  2.0876D-04     B =  9.1791D-05
     rms-error for type  2:  V =  2.6453D-04     B =  1.8947D-04
     rms-error for type  3:  V =  1.8866D-04     B =  1.7140D-04
     rms-error for type  4:  V =  2.1776D-04     B =  1.7156D-04
     rms-error for type  5:  V =  3.3055D-04     B =  6.5469D-05
     rms-error for type  6:  V =  7.6496D-05     B =  2.1647D-04
     rms-error for type  7:  V =  2.1196D-04     B =  5.5938D-04
     rms-error for type  8:  V =  2.4744D-04     B =  3.5731D-04
     iter.  41     average:  V =  3.3055D-04     B =  5.5938D-04

     execution time for last iteration        13.679 sec


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


 *******************************************************************************
  41 ERR 0.331E-03 0.559E-03 EF  0.69922  0.00000 D  30.293 M   0.0108  -0.0003
     ETOT      -3090.30211397    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388125     2     2    core     -
          Al     1  13   2  s  1/2      -6.751589     2     4    core     -
          Al     1  13   2  p  1/2      -3.994674
          Al     1  13   2  p  3/2      -3.962350     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622254     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133065     2     4    core     -
          Ti     2  22   2  p  1/2     -31.688890
          Ti     2  22   2  p  3/2     -31.265892     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686581
          Ti     2  22   3  p  3/2      -1.638479     6    18    core     -

          V      3  23   1  s  1/2    -392.031215     2     2    core     -
          V      3  23   2  s  1/2     -42.986727     2     4    core     -
          V      3  23   2  p  1/2     -36.111064
          V      3  23   2  p  3/2     -35.590773     6    10    core     -
          V      3  23   3  s  1/2      -3.933636     2    12    core     -
          V      3  23   3  p  1/2      -2.077456
          V      3  23   3  p  3/2      -2.016025     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204199     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049820     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738004
          Cr     4  24   2  p  3/2     -40.104415     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489587     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459286
          Cr     4  24   3  p  3/2      -2.382578     6    18    core     -

          Al     5  13   1  s  1/2    -109.410767     2     2    core     -
          Al     5  13   2  s  1/2      -6.768269     2     4    core     -
          Al     5  13   2  p  1/2      -4.011555
          Al     5  13   2  p  3/2      -3.979202     6    10    core     -

          Ti     6  22   1  s  1/2    -355.646919     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159714     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715322
          Ti     6  22   2  p  3/2     -31.292334     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391051     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705545
          Ti     6  22   3  p  3/2      -1.657285     6    18    core     -

          V      7  23   1  s  1/2    -392.054423     2     2    core     -
          V      7  23   2  s  1/2     -43.010500     2     4    core     -
          V      7  23   2  p  1/2     -36.134763
          V      7  23   2  p  3/2     -35.614475     6    10    core     -
          V      7  23   3  s  1/2      -3.953399     2    12    core     -
          V      7  23   3  p  1/2      -2.096132
          V      7  23   3  p  3/2      -2.034573     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218935     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063653     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751907
          Cr     8  24   2  p  3/2     -40.118311     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501910     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471019
          Cr     8  24   3  p  3/2      -2.394235     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38813096      -345271.521    -0.997
   1   1s1/2  1/2  -1   2    -109.38811879       345271.527     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75159563       -23337.695    -1.000
   1   2s1/2  1/2  -1   3      -6.75158233        23337.688     1.000
                                                     -0.007     0.000

   1   2p3/2 -3/2  -2  18      -3.96235787        -3544.015    -1.000
   1   2p3/2 -1/2  -2   3      -3.96235272        -1181.811    -0.333
   1   2p1/2 -1/2   1   5      -3.99467122        -6004.949     0.333
   1   2p3/2  1/2  -2   3      -3.96234757         1180.867     0.334
   1   2p1/2  1/2   1   3      -3.99467637         6005.893    -0.333
   1   2p3/2  3/2  -2   3      -3.96234242         3544.016     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    -355.62225619     -1761355.197    -0.992
   2   1s1/2  1/2  -1   2    -355.62225197      1761355.218     0.992
                                                      0.022    -0.000

   2   2s1/2 -1/2  -1   8     -38.13315081      -154128.993    -0.999
   2   2s1/2  1/2  -1   3     -38.13297933       154129.911     0.999
                                                      0.918    -0.000

   2   2p3/2 -3/2  -2  10     -31.26596000       -25846.280    -0.998
   2   2p3/2 -1/2  -2   3     -31.26591433        -8617.790    -0.332
   2   2p1/2 -1/2   1   5     -31.68886788       -45065.652     0.332
   2   2p3/2  1/2  -2   3     -31.26586867         8613.117     0.333
   2   2p1/2  1/2   1   3     -31.68891267        45070.168    -0.332
   2   2p3/2  3/2  -2   2     -31.26582303        25846.435     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37074612       -21222.578    -1.000
   2   3s1/2  1/2  -1   3      -3.37024791        21222.414     1.000
                                                     -0.164     0.000

   2   3p3/2 -3/2  -2  14      -1.63872466        -2966.682    -1.000
   2   3p3/2 -1/2  -2   4      -1.63855989         -997.514    -0.324
   2   3p1/2 -1/2   1   5      -1.68650046        -5178.971     0.324
   2   3p3/2  1/2  -2   3      -1.63839625          980.511     0.342
   2   3p1/2  1/2   1   3      -1.68666439         5196.014    -0.342
   2   3p3/2  3/2  -2   3      -1.63823371         2966.639     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.770
                                      (S)             0.776
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000359

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03121857     -2023733.030    -0.991
   3   1s1/2  1/2  -1   2    -392.03121159      2023733.162     0.991
                                                      0.132    -0.000

   3   2s1/2 -1/2  -1   7     -42.98719197      -180155.063    -0.998
   3   2s1/2  1/2  -1   3     -42.98626121       180160.175     0.998
                                                      5.112    -0.000

   3   2p3/2 -3/2  -2   9     -35.59113953       -30275.596    -0.998
   3   2p3/2 -1/2  -2   3     -35.59089478       -10103.958    -0.331
   3   2p1/2 -1/2   1   5     -36.11094414       -53001.847     0.331
   3   2p3/2  1/2  -2   3     -35.59065026        10080.110     0.334
   3   2p1/2  1/2   1   3     -36.11118359        53024.818    -0.333
   3   2p3/2  3/2  -2   3     -35.59040596        30276.461     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93484600       -25389.298    -1.000
   3   3s1/2  1/2  -1   3      -3.93242681        25387.699     1.000
                                                     -1.599     0.000

   3   3p3/2 -3/2  -2  14      -2.01720823        -3599.535    -1.000
   3   3p3/2 -1/2  -2   4      -2.01639857        -1240.974    -0.298
   3   3p1/2 -1/2   1   5      -2.07708124        -6280.944     0.298
   3   3p3/2  1/2  -2   4      -2.01561002         1162.968     0.367
   3   3p1/2  1/2   1   4      -2.07787216         6359.317    -0.367
   3   3p3/2  3/2  -2   3      -2.01484101         3599.159     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.626
                                      (S)             3.645
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000708

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20420764     -2312158.955    -0.990
   4   1s1/2  1/2  -1   2    -430.20418946      2312159.350     0.990
                                                      0.394    -0.000

   4   2s1/2 -1/2  -1   7     -48.05098751      -209101.943    -0.998
   4   2s1/2  1/2  -1   3     -48.04865326       209114.918     0.998
                                                     12.975    -0.000

   4   2p3/2 -3/2  -2   9     -40.10533002       -35185.283    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471861       -11757.327    -0.330
   4   2p1/2 -1/2   1   5     -40.73770700       -61855.404     0.329
   4   2p3/2  1/2  -2   3     -40.10410836        11700.500     0.335
   4   2p1/2  1/2   1   3     -40.73830381        61910.008    -0.334
   4   2p3/2  3/2  -2   3     -40.10349925        35187.473     0.998
                                                     -0.033    -0.000

   4   3s1/2 -1/2  -1  11      -4.49232679       -29942.683    -1.000
   4   3s1/2  1/2  -1   3      -4.48684685        29937.014     1.000
                                                     -5.669     0.000

   4   3p3/2 -3/2  -2  14      -2.38524117        -4285.059    -1.000
   4   3p3/2 -1/2  -2   4      -2.38338160        -1520.484    -0.269
   4   3p1/2 -1/2   1   5      -2.45847920        -7469.356     0.269
   4   3p3/2  1/2  -2   4      -2.38161020         1352.758     0.393
   4   3p1/2  1/2   1   4      -2.46025875         7638.359    -0.393
   4   3p3/2  3/2  -2   3      -2.37991554         4283.782     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.665
                                      (S)             7.700
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000629

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41076291      -345275.028    -0.997
   5   1s1/2  1/2  -1   2    -109.41077114       345275.037     0.997
                                                      0.009    -0.000

   5   2s1/2 -1/2  -1  12      -6.76826587       -23350.219    -1.000
   5   2s1/2  1/2  -1   2      -6.76827223        23350.234     1.000
                                                      0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.97919891        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97920125        -1182.123    -0.333
   5   2p1/2 -1/2   1   5      -4.01155667        -6010.667     0.333
   5   2p3/2  1/2  -2   3      -3.97920359         1182.553     0.333
   5   2p1/2  1/2   1   3      -4.01155432         6010.234    -0.333
   5   2p3/2  3/2  -2   2      -3.97920593         3547.016     1.000
                                                     -0.000     0.000

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


          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    -355.64692387     -1761353.568    -0.992
   6   1s1/2  1/2  -1   2    -355.64691476      1761353.607     0.992
                                                      0.039    -0.000

   6   2s1/2 -1/2  -1   8     -38.15970836      -154128.538    -0.999
   6   2s1/2  1/2  -1   2     -38.15971929       154128.432     0.999
                                                     -0.106     0.000

   6   2p3/2 -3/2  -2  10     -31.29233123       -25845.851    -0.998
   6   2p3/2 -1/2  -2   3     -31.29233282        -8615.200    -0.333
   6   2p1/2 -1/2   1   5     -31.71532277       -45067.059     0.332
   6   2p3/2  1/2  -2   3     -31.29233442         8615.361     0.333
   6   2p1/2  1/2   1   3     -31.71532130        45066.917    -0.332
   6   2p3/2  3/2  -2   2     -31.29233601        25845.832     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39103916       -21256.123    -1.000
   6   3s1/2  1/2  -1   3      -3.39106331        21256.209     1.000
                                                      0.086    -0.000

   6   3p3/2 -3/2  -2  14      -1.65727586        -2974.414    -1.000
   6   3p3/2 -1/2  -2   3      -1.65728164         -991.175    -0.334
   6   3p1/2 -1/2   1   5      -1.70554805        -5201.181     0.333
   6   3p3/2  1/2  -2   3      -1.65728743          991.779     0.333
   6   3p1/2  1/2   1   3      -1.70554209         5200.544    -0.333
   6   3p3/2  3/2  -2   3      -1.65729321         2974.446     1.000
                                                     -0.001     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:  0.00000098

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05442504     -2023733.374    -0.991
   7   1s1/2  1/2  -1   2    -392.05442095      2023733.376     0.991
                                                      0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.01041934      -180158.227    -0.998
   7   2s1/2  1/2  -1   3     -43.01058102       180157.322     0.998
                                                     -0.906     0.000

   7   2p3/2 -3/2  -2   9     -35.61441244       -30275.989    -0.998
   7   2p3/2 -1/2  -2   3     -35.61445418       -10089.936    -0.333
   7   2p1/2 -1/2   1   5     -36.13478370       -53015.095     0.332
   7   2p3/2  1/2  -2   3     -35.61449592        10094.006     0.333
   7   2p1/2  1/2   1   3     -36.13474287        53011.181    -0.332
   7   2p3/2  3/2  -2   2     -35.61453766        30275.834     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95319349       -25413.759    -1.000
   7   3s1/2  1/2  -1   3      -3.95360496        25414.075     1.000
                                                      0.316    -0.000

   7   3p3/2 -3/2  -2  14      -2.03437421        -3605.494    -1.000
   7   3p3/2 -1/2  -2   4      -2.03450647        -1195.347    -0.339
   7   3p1/2 -1/2   1   5      -2.09619951        -6339.386     0.339
   7   3p3/2  1/2  -2   3      -2.03463930         1208.468     0.327
   7   3p1/2  1/2   1   3      -2.09606616         6326.181    -0.327
   7   3p3/2  3/2  -2   3      -2.03477272         3605.579     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.584
                                      (S)            -0.587
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000056

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21892200     -2312162.244    -0.990
   8   1s1/2  1/2  -1   2    -430.21894732      2312161.418     0.990
                                                     -0.826     0.000

   8   2s1/2 -1/2  -1   7     -48.06111300      -209123.796    -0.998
   8   2s1/2  1/2  -1   3     -48.06619238       209095.525     0.998
                                                    -28.271     0.000

   8   2p3/2 -3/2  -2   9     -40.11632132       -35189.076    -0.998
   8   2p3/2 -1/2  -2   4     -40.11764225       -11667.712    -0.338
   8   2p1/2 -1/2   1   5     -40.75256089       -61942.136     0.337
   8   2p3/2  1/2  -2   3     -40.11896856        11791.221     0.327
   8   2p1/2  1/2   1   3     -40.75126392        61823.475    -0.326
   8   2p3/2  3/2  -2   3     -40.12030033        35184.301     0.998
                                                      0.072     0.000

   8   3s1/2 -1/2  -1  11      -4.49595327       -29946.646    -1.000
   8   3s1/2  1/2  -1   3      -4.50786751        29958.896     1.000
                                                     12.250    -0.000

   8   3p3/2 -3/2  -2  14      -2.38844528        -4286.496    -1.000
   8   3p3/2 -1/2  -2   4      -2.39193598        -1285.346    -0.457
   8   3p1/2 -1/2   1   5      -2.47332741        -7713.517     0.457
   8   3p3/2  1/2  -2   4      -2.39575718         1652.563     0.190
   8   3p1/2  1/2   1   4      -2.46948856         7343.531    -0.189
   8   3p3/2  3/2  -2   3      -2.40002521         4289.267     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.774
                                      (S)           -16.847
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001122


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324662268
                  INT       -0.0324662268     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001187042
                  INT       -0.0001187042     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000029428
                  INT        0.0000029428     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241491842
                  INT       -0.0241491842     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004339097
                  INT       -0.0004339097     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000703289
                  INT       -0.0000703289     RAT   1.0000000000
 IT   3  charge   DNS        0.0010586235
                  INT        0.0010586235     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025619875
                  INT       -0.0025619875     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000521356
                  INT        0.0000521356     RAT   1.0000000000
 IT   4  charge   DNS        0.0151757591
                  INT        0.0151757591     RAT   1.0000000000
 IT   4  spin     DNS       -0.0028037325
                  INT       -0.0028037325     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000082726
                  INT       -0.0000082726     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329312624
                  INT       -0.0329312624     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001426414
                  INT       -0.0001426414     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000405
                  INT        0.0000000405     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499930923
                  INT       -0.0499930923     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006084099
                  INT       -0.0006084099     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000135279
                  INT        0.0000135279     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435805211
                  INT       -0.0435805211     RAT   1.0000000000
 IT   7  spin     DNS        0.0000021905
                  INT        0.0000021905     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000465513
                  INT       -0.0000465513     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275859379
                  INT       -0.0275859379     RAT   1.0000000000
 IT   8  spin     DNS        0.0044137569
                  INT        0.0044137569     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002644693
                  INT       -0.0002644693     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000037796
 <SCF>:     TOTDOSEF    30.2927982477  TOTDOSEFX   30.2927982477

 <CHRDNS>:  TOTNOS       9.0000037796  DQ           0.0000037796
 <CHRDNS>:  TOTDOS      30.2927982477  TOTDOSX     30.2927982477


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000378 els.
 E_F CORRECTION     -0.00000012
 NEW FERMI ENERGY    0.69921491


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0010  -0.0004  -0.00000  0.00000    -1.21 s     -0.00
  p    1.5615   1.5347    0.0115  -0.0007   0.00039 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0216   0.0006  -0.00106 -0.00001    -0.01 cor   -0.00
  f    0.3699   0.0596    0.0047   0.0005  -0.00025  0.00001   -0.01
 sum   3.5373   2.9681    0.0388   0.0001  -0.00092 -0.00001    -1.23 v+c   -1.23
 E_band         1.28636066 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0005  -0.0003  -0.00000  0.00000    -1.76 s      0.78
  p    2.6635   0.6619   -0.0141  -0.0004   0.00012 -0.00003    -0.03 ns    -0.01
  d   17.3250   2.6044   -0.4901  -0.0077   0.02353 -0.00026    -0.03 cor    0.77
  f    0.3788   0.0666    0.0045   0.0004  -0.00018  0.00001   -0.01
 sum  20.5331   3.8966   -0.4993  -0.0080   0.02346 -0.00028    -1.83 v+c   -1.06
 E_band         2.21884968 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0006  -0.0007  -0.00000  0.00000    -3.77 s      3.65
  p    2.4773   0.7278   -0.0069  -0.0010   0.00019 -0.00002    -0.02 ns    -0.02
  d   17.8009   3.5920   -0.2530  -0.0368   0.00849  0.00054     0.28 cor    3.63
  f    0.3653   0.0633    0.0044   0.0004  -0.00019  0.00001   -0.01
 sum  20.8043   4.9897   -0.2549  -0.0381   0.00849  0.00053    -3.52 v+c    0.10
 E_band         2.86844455 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0008  -0.0010  -0.00000  0.00000    -6.11 s      7.70
  p    2.4103   0.7692   -0.0035  -0.0016   0.00021 -0.00002     0.00 ns    -0.03
  d   16.2537   4.5988    0.2075  -0.0755  -0.01747  0.00067     0.57 cor    7.67
  f    0.3523   0.0605    0.0043   0.0004  -0.00019  0.00001   -0.01
 sum  19.1765   6.0683    0.2091  -0.0777  -0.01745  0.00066    -5.54 v+c    2.12
 E_band         3.50212927 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0046   0.0003  -0.00000 -0.00000     1.02 s      0.02
  p    1.4928   1.5392    0.0121  -0.0001  -0.00021  0.00001     0.00 ns    -0.00
  d    1.9196   0.3695   -0.0087  -0.0012   0.00087 -0.00000     0.01 cor    0.02
  f    0.3390   0.0626   -0.0013  -0.0004   0.00008 -0.00000    0.01
 sum   3.9906   3.0118    0.0067  -0.0014   0.00074  0.00000     1.04 v+c    1.07
 E_band         1.26498601 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0041  -0.0001  -0.00000  0.00000    -0.28 s      0.02
  p    2.0726   0.7246    0.0069  -0.0010  -0.00026  0.00001     0.02 ns    -0.00
  d   11.9368   2.5905    0.1864  -0.0009  -0.00821  0.00007     0.02 cor    0.02
  f    0.3700   0.0687   -0.0010  -0.0004   0.00008 -0.00000    0.00
 sum  14.5962   3.9358    0.1964  -0.0024  -0.00840  0.00008    -0.24 v+c   -0.22
 E_band         2.16201430 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0042   0.0000  -0.00000 -0.00000     0.30 s     -0.59
  p    1.9757   0.7830    0.0082  -0.0008  -0.00027  0.00001     0.02 ns     0.00
  d   16.8002   3.5852    0.3205   0.0088  -0.01083 -0.00026    -0.10 cor   -0.58
  f    0.3551   0.0657   -0.0011  -0.0004   0.00008 -0.00000    0.00
 sum  19.3502   5.0266    0.3319   0.0077  -0.01103 -0.00026     0.22 v+c   -0.36
 E_band         2.80465850 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0041   0.0017  -0.00000 -0.00000     9.78 s    -16.85
  p    1.9606   0.8148    0.0057   0.0017  -0.00022 -0.00001    -0.03 ns     0.07
  d   21.2420   4.6078    0.3930   0.1670   0.05640 -0.00231    -1.59 cor  -16.77
  f    0.3410   0.0627   -0.0008  -0.0003   0.00008 -0.00000    0.00
 sum  23.7686   6.1068    0.4020   0.1700   0.05626 -0.00233     8.16 v+c   -8.61
 E_band         3.45540998 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2928   9.0000             0.0108           -0.00032
 E_band         4.88406259 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968066088135872     
 <SCF>:   QEL    21.896550975267548     
 <SCF>:   QEL    22.989658323409113     
 <SCF>:   QEL    24.068273626275150     
 <SCF>:   QEL    13.011774440778419     
 <SCF>:   QEL    21.935762863647991     
 <SCF>:   QEL    23.026572560074861     
 <SCF>:   QEL    24.106777562828082     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96807  -0.03193   0.00000    1  -0.00713   0.00500
       2   721  22  21.89655  -0.10345   0.00000    1  -0.00713   0.00500
       3   721  23  22.98966  -0.01034  -0.00000    1  -0.00713   0.00500
       4   721  24  24.06827   0.06827  -0.00000    1  -0.00713   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00713  -0.00500
       6   721  22  21.93576  -0.06424  -0.00000    2   0.00713  -0.00500
       7   721  23  23.02657   0.02657   0.00000    2   0.00713  -0.00500
       8   721  24  24.10678   0.10678   0.00000    2   0.00713  -0.00500

     total energy       -3090.30211397

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750885
 *******************************************************************************

     rms-error for type  1:  V =  1.9560D-04     B =  8.8817D-05
     rms-error for type  2:  V =  2.8159D-04     B =  1.8353D-04
     rms-error for type  3:  V =  1.6349D-04     B =  1.6750D-04
     rms-error for type  4:  V =  1.9023D-04     B =  1.7071D-04
     rms-error for type  5:  V =  3.2761D-04     B =  6.3155D-05
     rms-error for type  6:  V =  7.4524D-05     B =  2.1145D-04
     rms-error for type  7:  V =  8.6441D-05     B =  5.4809D-04
     rms-error for type  8:  V =  1.2122D-04     B =  3.5111D-04
     iter.  42     average:  V =  3.2761D-04     B =  5.4809D-04

     execution time for last iteration        13.683 sec


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


 *******************************************************************************
  42 ERR 0.328E-03 0.548E-03 EF  0.69921 -0.00000 D  30.293 M   0.0108  -0.0003
     ETOT      -3090.30211397    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388131     2     2    core     -
          Al     1  13   2  s  1/2      -6.751591     2     4    core     -
          Al     1  13   2  p  1/2      -3.994675
          Al     1  13   2  p  3/2      -3.962352     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622277     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133076     2     4    core     -
          Ti     2  22   2  p  1/2     -31.688903
          Ti     2  22   2  p  3/2     -31.265904     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686582
          Ti     2  22   3  p  3/2      -1.638480     6    18    core     -

          V      3  23   1  s  1/2    -392.031235     2     2    core     -
          V      3  23   2  s  1/2     -42.986736     2     4    core     -
          V      3  23   2  p  1/2     -36.111075
          V      3  23   2  p  3/2     -35.590784     6    10    core     -
          V      3  23   3  s  1/2      -3.933637     2    12    core     -
          V      3  23   3  p  1/2      -2.077457
          V      3  23   3  p  3/2      -2.016025     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204229     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049834     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738020
          Cr     4  24   2  p  3/2     -40.104430     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489587     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459287
          Cr     4  24   3  p  3/2      -2.382579     6    18    core     -

          Al     5  13   1  s  1/2    -109.410771     2     2    core     -
          Al     5  13   2  s  1/2      -6.768271     2     4    core     -
          Al     5  13   2  p  1/2      -4.011558
          Al     5  13   2  p  3/2      -3.979204     6    10    core     -

          Ti     6  22   1  s  1/2    -355.646933     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159719     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715328
          Ti     6  22   2  p  3/2     -31.292340     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391052     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705546
          Ti     6  22   3  p  3/2      -1.657285     6    18    core     -

          V      7  23   1  s  1/2    -392.054436     2     2    core     -
          V      7  23   2  s  1/2     -43.010505     2     4    core     -
          V      7  23   2  p  1/2     -36.134769
          V      7  23   2  p  3/2     -35.614481     6    10    core     -
          V      7  23   3  s  1/2      -3.953399     2    12    core     -
          V      7  23   3  p  1/2      -2.096132
          V      7  23   3  p  3/2      -2.034573     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218967     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063668     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751924
          Cr     8  24   2  p  3/2     -40.118328     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501912     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471021
          Cr     8  24   3  p  3/2      -2.394237     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38813696      -345271.528    -0.997
   1   1s1/2  1/2  -1   2    -109.38812469       345271.534     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75159723       -23337.697    -1.000
   1   2s1/2  1/2  -1   3      -6.75158382        23337.689     1.000
                                                     -0.007     0.000

   1   2p3/2 -3/2  -2  18      -3.96235954        -3544.016    -1.000
   1   2p3/2 -1/2  -2   3      -3.96235434        -1181.816    -0.333
   1   2p1/2 -1/2   1   5      -3.99467281        -6004.945     0.333
   1   2p3/2  1/2  -2   3      -3.96234915         1180.863     0.334
   1   2p1/2  1/2   1   3      -3.99467800         6005.898    -0.333
   1   2p3/2  3/2  -2   3      -3.96234396         3544.017     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    -355.62227888     -1761355.212    -0.992
   2   1s1/2  1/2  -1   2    -355.62227466      1761355.233     0.992
                                                      0.022    -0.000

   2   2s1/2 -1/2  -1   8     -38.13316186      -154129.018    -0.999
   2   2s1/2  1/2  -1   3     -38.13299076       154129.934     0.999
                                                      0.916    -0.000

   2   2p3/2 -3/2  -2  10     -31.26597239       -25846.285    -0.998
   2   2p3/2 -1/2  -2   3     -31.26592682        -8617.787    -0.332
   2   2p1/2 -1/2   1   5     -31.68888057       -45065.666     0.332
   2   2p3/2  1/2  -2   3     -31.26588126         8613.124     0.333
   2   2p1/2  1/2   1   3     -31.68892526        45070.172    -0.332
   2   2p3/2  3/2  -2   2     -31.26583572        25846.440     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37074691       -21222.590    -1.000
   2   3s1/2  1/2  -1   3      -3.37024985        21222.427     1.000
                                                     -0.164     0.000

   2   3p3/2 -3/2  -2  14      -1.63872517        -2966.685    -1.000
   2   3p3/2 -1/2  -2   4      -1.63856080         -997.495    -0.324
   2   3p1/2 -1/2   1   5      -1.68650178        -5178.996     0.324
   2   3p3/2  1/2  -2   3      -1.63839754          980.532     0.342
   2   3p1/2  1/2   1   3      -1.68666533         5195.999    -0.342
   2   3p3/2  3/2  -2   3      -1.63823538         2966.641     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.768
                                      (S)             0.774
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000358

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03123846     -2023733.044    -0.991
   3   1s1/2  1/2  -1   2    -392.03123148      2023733.176     0.991
                                                      0.132    -0.000

   3   2s1/2 -1/2  -1   7     -42.98720135      -180155.088    -0.998
   3   2s1/2  1/2  -1   3     -42.98627147       180160.195     0.998
                                                      5.107    -0.000

   3   2p3/2 -3/2  -2   9     -35.59115018       -30275.601    -0.998
   3   2p3/2 -1/2  -2   3     -35.59090567       -10103.948    -0.331
   3   2p1/2 -1/2   1   5     -36.11095534       -53001.866     0.331
   3   2p3/2  1/2  -2   3     -35.59066138        10080.123     0.334
   3   2p1/2  1/2   1   3     -36.11119457        53024.816    -0.333
   3   2p3/2  3/2  -2   3     -35.59041731        30276.465     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93484574       -25389.307    -1.000
   3   3s1/2  1/2  -1   3      -3.93242884        25387.710     1.000
                                                     -1.597     0.000

   3   3p3/2 -3/2  -2  14      -2.01720783        -3599.537    -1.000
   3   3p3/2 -1/2  -2   4      -2.01639896        -1240.933    -0.298
   3   3p1/2 -1/2   1   5      -2.07708234        -6280.989     0.298
   3   3p3/2  1/2  -2   4      -2.01561116         1163.002     0.367
   3   3p1/2  1/2   1   4      -2.07787251         6359.288    -0.367
   3   3p3/2  3/2  -2   3      -2.01484285         3599.161     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.622
                                      (S)             3.642
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000708

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20423845     -2312158.979    -0.990
   4   1s1/2  1/2  -1   2    -430.20422026      2312159.373     0.990
                                                      0.394    -0.000

   4   2s1/2 -1/2  -1   7     -48.05099965      -209101.992    -0.998
   4   2s1/2  1/2  -1   3     -48.04866857       209114.949     0.998
                                                     12.957    -0.000

   4   2p3/2 -3/2  -2   9     -40.10534459       -35185.293    -0.998
   4   2p3/2 -1/2  -2   3     -40.10473401       -11757.291    -0.330
   4   2p1/2 -1/2   1   5     -40.73772338       -61855.456     0.329
   4   2p3/2  1/2  -2   3     -40.10412458        11700.540     0.335
   4   2p1/2  1/2   1   3     -40.73831938        61909.987    -0.334
   4   2p3/2  3/2  -2   3     -40.10351629        35187.480     0.998
                                                     -0.033    -0.000

   4   3s1/2 -1/2  -1  11      -4.49232369       -29942.689    -1.000
   4   3s1/2  1/2  -1   3      -4.48685090        29937.030     1.000
                                                     -5.658     0.000

   4   3p3/2 -3/2  -2  14      -2.38523816        -4285.060    -1.000
   4   3p3/2 -1/2  -2   4      -2.38338109        -1520.355    -0.269
   4   3p1/2 -1/2   1   5      -2.45848059        -7469.492     0.269
   4   3p3/2  1/2  -2   4      -2.38161197         1352.845     0.393
   4   3p1/2  1/2   1   4      -2.46025786         7638.275    -0.393
   4   3p3/2  3/2  -2   3      -2.37991939         4283.785     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.658
                                      (S)             7.692
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000628

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41076709      -345275.033    -0.997
   5   1s1/2  1/2  -1   2    -109.41077522       345275.043     0.997
                                                      0.009    -0.000

   5   2s1/2 -1/2  -1  12      -6.76826806       -23350.218    -1.000
   5   2s1/2  1/2  -1   2      -6.76827431        23350.233     1.000
                                                      0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.97920100        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97920330        -1182.127    -0.333
   5   2p1/2 -1/2   1   5      -4.01155867        -6010.663     0.333
   5   2p3/2  1/2  -2   3      -3.97920559         1182.549     0.333
   5   2p1/2  1/2   1   3      -4.01155636         6010.238    -0.333
   5   2p3/2  3/2  -2   2      -3.97920789         3547.016     1.000
                                                     -0.000     0.000

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


          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    -355.64693772     -1761353.581    -0.992
   6   1s1/2  1/2  -1   2    -355.64692863      1761353.619     0.992
                                                      0.039    -0.000

   6   2s1/2 -1/2  -1   8     -38.15971413      -154128.552    -0.999
   6   2s1/2  1/2  -1   2     -38.15972423       154128.451     0.999
                                                     -0.101     0.000

   6   2p3/2 -3/2  -2  10     -31.29233782       -25845.855    -0.998
   6   2p3/2 -1/2  -2   3     -31.29233920        -8615.212    -0.333
   6   2p1/2 -1/2   1   5     -31.71532900       -45067.055     0.332
   6   2p3/2  1/2  -2   3     -31.29234057         8615.352     0.333
   6   2p1/2  1/2   1   3     -31.71532774        45066.934    -0.332
   6   2p3/2  3/2  -2   2     -31.29234195        25845.836     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39104090       -21256.125    -1.000
   6   3s1/2  1/2  -1   3      -3.39106258        21256.210     1.000
                                                      0.085    -0.000

   6   3p3/2 -3/2  -2  14      -1.65727755        -2974.414    -1.000
   6   3p3/2 -1/2  -2   3      -1.65728253         -991.217    -0.334
   6   3p1/2 -1/2   1   5      -1.70554814        -5201.140     0.333
   6   3p3/2  1/2  -2   3      -1.65728750          991.737     0.333
   6   3p1/2  1/2   1   3      -1.70554298         5200.587    -0.333
   6   3p3/2  3/2  -2   3      -1.65729248         2974.446     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000100

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05443821     -2023733.387    -0.991
   7   1s1/2  1/2  -1   2    -392.05443410      2023733.389     0.991
                                                      0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.01042249      -180158.254    -0.998
   7   2s1/2  1/2  -1   3     -43.01058752       180157.329     0.998
                                                     -0.924     0.000

   7   2p3/2 -3/2  -2   9     -35.61441688       -30275.994    -0.998
   7   2p3/2 -1/2  -2   3     -35.61445949       -10089.895    -0.333
   7   2p1/2 -1/2   1   5     -36.13478995       -53015.142     0.332
   7   2p3/2  1/2  -2   3     -35.61450210        10094.050     0.332
   7   2p1/2  1/2   1   3     -36.13474827        53011.147    -0.332
   7   2p3/2  3/2  -2   2     -35.61454472        30275.836     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95318903       -25413.757    -1.000
   7   3s1/2  1/2  -1   3      -3.95360914        25414.080     1.000
                                                      0.323    -0.000

   7   3p3/2 -3/2  -2  14      -2.03436989        -3605.494    -1.000
   7   3p3/2 -1/2  -2   4      -2.03450494        -1195.211    -0.339
   7   3p1/2 -1/2   1   5      -2.09620086        -6339.524     0.339
   7   3p3/2  1/2  -2   3      -2.03464059         1208.610     0.327
   7   3p1/2  1/2   1   3      -2.09606468         6326.039    -0.327
   7   3p3/2  3/2  -2   3      -2.03477684         3605.580     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.596
                                      (S)            -0.599
  *********************************************************


          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    -430.21895485     -2312162.268    -0.990
   8   1s1/2  1/2  -1   2    -430.21898014      2312161.442     0.990
                                                     -0.826     0.000

   8   2s1/2 -1/2  -1   7     -48.06112907      -209123.833    -0.998
   8   2s1/2  1/2  -1   3     -48.06620680       209095.570     0.998
                                                    -28.262     0.000

   8   2p3/2 -3/2  -2   9     -40.11633935       -35189.085    -0.998
   8   2p3/2 -1/2  -2   4     -40.11765985       -11667.735    -0.338
   8   2p1/2 -1/2   1   5     -40.75257823       -61942.133     0.337
   8   2p3/2  1/2  -2   3     -40.11898573        11791.203     0.327
   8   2p1/2  1/2   1   3     -40.75128169        61823.510    -0.326
   8   2p3/2  3/2  -2   3     -40.12031706        35184.311     0.998
                                                      0.072     0.000

   8   3s1/2 -1/2  -1  11      -4.49595727       -29946.657    -1.000
   8   3s1/2  1/2  -1   3      -4.50786747        29958.906     1.000
                                                     12.249    -0.000

   8   3p3/2 -3/2  -2  14      -2.38844920        -4286.499    -1.000
   8   3p3/2 -1/2  -2   4      -2.39193880        -1285.385    -0.457
   8   3p1/2 -1/2   1   5      -2.47332845        -7713.484     0.457
   8   3p3/2  1/2  -2   4      -2.39575871         1652.472     0.190
   8   3p1/2  1/2   1   4      -2.46949090         7343.627    -0.190
   8   3p3/2  3/2  -2   3      -2.40002511         4289.269     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.766
                                      (S)           -16.840
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001121


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324662431
                  INT       -0.0324662431     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001187995
                  INT       -0.0001187995     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000029456
                  INT        0.0000029456     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241494187
                  INT       -0.0241494187     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004330748
                  INT       -0.0004330748     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000703981
                  INT       -0.0000703981     RAT   1.0000000000
 IT   3  charge   DNS        0.0010582522
                  INT        0.0010582522     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025610062
                  INT       -0.0025610062     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000520594
                  INT        0.0000520594     RAT   1.0000000000
 IT   4  charge   DNS        0.0151754599
                  INT        0.0151754599     RAT   1.0000000000
 IT   4  spin     DNS       -0.0028031889
                  INT       -0.0028031889     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000082705
                  INT       -0.0000082705     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329312883
                  INT       -0.0329312883     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001426505
                  INT       -0.0001426505     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000397
                  INT        0.0000000397     RAT   1.0000000010
 IT   6  charge   DNS       -0.0499931970
                  INT       -0.0499931970     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006088702
                  INT       -0.0006088702     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000135238
                  INT        0.0000135238     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435806048
                  INT       -0.0435806048     RAT   1.0000000000
 IT   7  spin     DNS        0.0000026823
                  INT        0.0000026823     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000466662
                  INT       -0.0000466662     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275852801
                  INT       -0.0275852801     RAT   1.0000000000
 IT   8  spin     DNS        0.0044107016
                  INT        0.0044107016     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002644053
                  INT       -0.0002644053     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000050752
 <SCF>:     TOTDOSEF    30.2928518018  TOTDOSEFX   30.2928518018

 <CHRDNS>:  TOTNOS       9.0000050752  DQ           0.0000050752
 <CHRDNS>:  TOTDOS      30.2928518018  TOTDOSX     30.2928518018


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000508 els.
 E_F CORRECTION     -0.00000017
 NEW FERMI ENERGY    0.69921474


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0010  -0.0004  -0.00000  0.00000    -1.22 s     -0.00
  p    1.5615   1.5347    0.0114  -0.0007   0.00039 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0216   0.0006  -0.00106 -0.00001    -0.01 cor   -0.00
  f    0.3699   0.0596    0.0047   0.0005  -0.00025  0.00001   -0.01
 sum   3.5373   2.9681    0.0387   0.0001  -0.00092 -0.00001    -1.23 v+c   -1.23
 E_band         1.28636026 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0005  -0.0003  -0.00000  0.00000    -1.76 s      0.77
  p    2.6635   0.6619   -0.0142  -0.0004   0.00012 -0.00003    -0.03 ns    -0.01
  d   17.3250   2.6044   -0.4901  -0.0077   0.02352 -0.00026    -0.03 cor    0.77
  f    0.3788   0.0666    0.0045   0.0004  -0.00018  0.00001   -0.01
 sum  20.5330   3.8965   -0.4993  -0.0080   0.02345 -0.00028    -1.83 v+c   -1.07
 E_band         2.21884627 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0006  -0.0007  -0.00000  0.00000    -3.77 s      3.64
  p    2.4773   0.7278   -0.0070  -0.0010   0.00019 -0.00002    -0.02 ns    -0.02
  d   17.8009   3.5920   -0.2532  -0.0368   0.00850  0.00054     0.27 cor    3.62
  f    0.3653   0.0633    0.0044   0.0004  -0.00019  0.00001   -0.01
 sum  20.8043   4.9897   -0.2551  -0.0380   0.00850  0.00053    -3.52 v+c    0.10
 E_band         2.86844069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0008  -0.0010  -0.00000  0.00000    -6.11 s      7.69
  p    2.4103   0.7692   -0.0035  -0.0016   0.00021 -0.00002     0.00 ns    -0.03
  d   16.2537   4.5988    0.2071  -0.0754  -0.01745  0.00067     0.57 cor    7.66
  f    0.3523   0.0605    0.0043   0.0004  -0.00019  0.00001   -0.01
 sum  19.1765   6.0683    0.2086  -0.0777  -0.01742  0.00066    -5.54 v+c    2.11
 E_band         3.50212316 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0046   0.0003  -0.00000 -0.00000     1.02 s      0.02
  p    1.4928   1.5392    0.0121  -0.0002  -0.00021  0.00001     0.00 ns    -0.00
  d    1.9196   0.3695   -0.0087  -0.0012   0.00087 -0.00000     0.01 cor    0.02
  f    0.3390   0.0626   -0.0013  -0.0004   0.00008 -0.00000    0.01
 sum   3.9906   3.0118    0.0067  -0.0014   0.00074  0.00000     1.04 v+c    1.06
 E_band         1.26498560 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0041  -0.0001  -0.00000  0.00000    -0.28 s      0.02
  p    2.0726   0.7246    0.0069  -0.0010  -0.00026  0.00001     0.02 ns    -0.00
  d   11.9368   2.5905    0.1862  -0.0009  -0.00821  0.00007     0.02 cor    0.02
  f    0.3700   0.0687   -0.0010  -0.0004   0.00008 -0.00000    0.00
 sum  14.5962   3.9358    0.1961  -0.0024  -0.00840  0.00008    -0.24 v+c   -0.22
 E_band         2.16201278 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0042   0.0000  -0.00000 -0.00000     0.31 s     -0.60
  p    1.9757   0.7830    0.0082  -0.0008  -0.00027  0.00001     0.02 ns     0.00
  d   16.8002   3.5852    0.3205   0.0089  -0.01082 -0.00027    -0.10 cor   -0.60
  f    0.3551   0.0657   -0.0011  -0.0004   0.00007 -0.00000    0.00
 sum  19.3502   5.0266    0.3318   0.0077  -0.01102 -0.00026     0.23 v+c   -0.37
 E_band         2.80465352 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0041   0.0017  -0.00000 -0.00000     9.77 s    -16.84
  p    1.9606   0.8148    0.0056   0.0017  -0.00022 -0.00001    -0.03 ns     0.07
  d   21.2421   4.6078    0.3929   0.1669   0.05638 -0.00231    -1.59 cor  -16.77
  f    0.3410   0.0627   -0.0008  -0.0003   0.00008 -0.00000    0.00
 sum  23.7688   6.1068    0.4018   0.1699   0.05623 -0.00232     8.15 v+c   -8.61
 E_band         3.45542759 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2929   9.0000             0.0108           -0.00032
 E_band         4.88406163 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968066254270434     
 <SCF>:   QEL    21.896545785507950     
 <SCF>:   QEL    22.989652781545381     
 <SCF>:   QEL    24.068264006406668     
 <SCF>:   QEL    13.011774521631560     
 <SCF>:   QEL    21.935760790040831     
 <SCF>:   QEL    23.026564712095137     
 <SCF>:   QEL    24.106808954454415     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96807  -0.03193  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89655  -0.10345   0.00000    1  -0.00714   0.00500
       3   721  23  22.98965  -0.01035  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06826   0.06826   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10681   0.10681  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211397

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750885
 *******************************************************************************

     rms-error for type  1:  V =  1.9894D-04     B =  8.6035D-05
     rms-error for type  2:  V =  2.5506D-04     B =  1.7787D-04
     rms-error for type  3:  V =  1.4281D-04     B =  1.6375D-04
     rms-error for type  4:  V =  2.1298D-04     B =  1.6994D-04
     rms-error for type  5:  V =  2.9095D-04     B =  6.0994D-05
     rms-error for type  6:  V =  7.1582D-05     B =  2.0669D-04
     rms-error for type  7:  V =  1.9572D-04     B =  5.3733D-04
     rms-error for type  8:  V =  2.5820D-04     B =  3.4549D-04
     iter.  43     average:  V =  2.9095D-04     B =  5.3733D-04

     execution time for last iteration        13.676 sec


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


 *******************************************************************************
  43 ERR 0.291E-03 0.537E-03 EF  0.69921 -0.00000 D  30.293 M   0.0108  -0.0003
     ETOT      -3090.30211397    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388136     2     2    core     -
          Al     1  13   2  s  1/2      -6.751592     2     4    core     -
          Al     1  13   2  p  1/2      -3.994677
          Al     1  13   2  p  3/2      -3.962353     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622297     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133087     2     4    core     -
          Ti     2  22   2  p  1/2     -31.688914
          Ti     2  22   2  p  3/2     -31.265915     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686583
          Ti     2  22   3  p  3/2      -1.638481     6    18    core     -

          V      3  23   1  s  1/2    -392.031253     2     2    core     -
          V      3  23   2  s  1/2     -42.986745     2     4    core     -
          V      3  23   2  p  1/2     -36.111085
          V      3  23   2  p  3/2     -35.590794     6    10    core     -
          V      3  23   3  s  1/2      -3.933638     2    12    core     -
          V      3  23   3  p  1/2      -2.077458
          V      3  23   3  p  3/2      -2.016026     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204258     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049847     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738035
          Cr     4  24   2  p  3/2     -40.104445     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489588     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459288
          Cr     4  24   3  p  3/2      -2.382579     6    18    core     -

          Al     5  13   1  s  1/2    -109.410775     2     2    core     -
          Al     5  13   2  s  1/2      -6.768273     2     4    core     -
          Al     5  13   2  p  1/2      -4.011559
          Al     5  13   2  p  3/2      -3.979206     6    10    core     -

          Ti     6  22   1  s  1/2    -355.646946     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159724     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715334
          Ti     6  22   2  p  3/2     -31.292346     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391052     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705546
          Ti     6  22   3  p  3/2      -1.657286     6    18    core     -

          V      7  23   1  s  1/2    -392.054449     2     2    core     -
          V      7  23   2  s  1/2     -43.010510     2     4    core     -
          V      7  23   2  p  1/2     -36.134775
          V      7  23   2  p  3/2     -35.614486     6    10    core     -
          V      7  23   3  s  1/2      -3.953399     2    12    core     -
          V      7  23   3  p  1/2      -2.096132
          V      7  23   3  p  3/2      -2.034574     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218996     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063680     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751939
          Cr     8  24   2  p  3/2     -40.118342     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501913     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471022
          Cr     8  24   3  p  3/2      -2.394238     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38814232      -345271.534    -0.997
   1   1s1/2  1/2  -1   2    -109.38812997       345271.541     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75159861       -23337.698    -1.000
   1   2s1/2  1/2  -1   3      -6.75158510        23337.691     1.000
                                                     -0.007     0.000

   1   2p3/2 -3/2  -2  18      -3.96236098        -3544.017    -1.000
   1   2p3/2 -1/2  -2   3      -3.96235574        -1181.820    -0.333
   1   2p1/2 -1/2   1   5      -3.99467417        -6004.942     0.333
   1   2p3/2  1/2  -2   3      -3.96235051         1180.859     0.334
   1   2p1/2  1/2   1   3      -3.99467941         6005.903    -0.333
   1   2p3/2  3/2  -2   3      -3.96234527         3544.017     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    -355.62229943     -1761355.226    -0.992
   2   1s1/2  1/2  -1   2    -355.62229522      1761355.247     0.992
                                                      0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.13317188      -154129.041    -0.999
   2   2s1/2  1/2  -1   3     -38.13300113       154129.955     0.999
                                                      0.914    -0.000

   2   2p3/2 -3/2  -2  10     -31.26598362       -25846.290    -0.998
   2   2p3/2 -1/2  -2   3     -31.26593814        -8617.784    -0.332
   2   2p1/2 -1/2   1   5     -31.68889207       -45065.679     0.332
   2   2p3/2  1/2  -2   3     -31.26589268         8613.130     0.333
   2   2p1/2  1/2   1   3     -31.68893667        45070.176    -0.332
   2   2p3/2  3/2  -2   2     -31.26584723        25846.445     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37074763       -21222.601    -1.000
   2   3s1/2  1/2  -1   3      -3.37025165        21222.438     1.000
                                                     -0.164     0.000

   2   3p3/2 -3/2  -2  14      -1.63872564        -2966.687    -1.000
   2   3p3/2 -1/2  -2   4      -1.63856163         -997.476    -0.324
   2   3p1/2 -1/2   1   5      -1.68650300        -5179.020     0.324
   2   3p3/2  1/2  -2   3      -1.63839873          980.551     0.342
   2   3p1/2  1/2   1   3      -1.68666619         5195.985    -0.342
   2   3p3/2  3/2  -2   3      -1.63823693         2966.643     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.766
                                      (S)             0.772
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000357

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03125655     -2023733.057    -0.991
   3   1s1/2  1/2  -1   2    -392.03124956      2023733.189     0.991
                                                      0.132    -0.000

   3   2s1/2 -1/2  -1   7     -42.98720990      -180155.111    -0.998
   3   2s1/2  1/2  -1   3     -42.98628085       180160.214     0.998
                                                      5.103    -0.000

   3   2p3/2 -3/2  -2   9     -35.59115989       -30275.606    -0.998
   3   2p3/2 -1/2  -2   3     -35.59091559       -10103.939    -0.331
   3   2p1/2 -1/2   1   5     -36.11096557       -53001.884     0.331
   3   2p3/2  1/2  -2   3     -35.59067152        10080.135     0.334
   3   2p1/2  1/2   1   3     -36.11120458        53024.813    -0.333
   3   2p3/2  3/2  -2   3     -35.59042766        30276.469     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93484553       -25389.316    -1.000
   3   3s1/2  1/2  -1   3      -3.93243076        25387.720     1.000
                                                     -1.596     0.000

   3   3p3/2 -3/2  -2  14      -2.01720749        -3599.538    -1.000
   3   3p3/2 -1/2  -2   4      -2.01639936        -1240.896    -0.298
   3   3p1/2 -1/2   1   5      -2.07708339        -6281.031     0.298
   3   3p3/2  1/2  -2   4      -2.01561225         1163.033     0.367
   3   3p1/2  1/2   1   4      -2.07787287         6359.261    -0.367
   3   3p3/2  3/2  -2   3      -2.01484460         3599.163     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.619
                                      (S)             3.639
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000707

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20426672     -2312159.000    -0.990
   4   1s1/2  1/2  -1   2    -430.20424852      2312159.393     0.990
                                                      0.393    -0.000

   4   2s1/2 -1/2  -1   7     -48.05101094      -209102.037    -0.998
   4   2s1/2  1/2  -1   3     -48.04868281       209114.977     0.998
                                                     12.940    -0.000

   4   2p3/2 -3/2  -2   9     -40.10535810       -35185.302    -0.998
   4   2p3/2 -1/2  -2   3     -40.10474829       -11757.258    -0.330
   4   2p1/2 -1/2   1   5     -40.73773857       -61855.505     0.329
   4   2p3/2  1/2  -2   3     -40.10413962        11700.578     0.335
   4   2p1/2  1/2   1   3     -40.73833382        61909.967    -0.334
   4   2p3/2  3/2  -2   3     -40.10353210        35187.486     0.998
                                                     -0.033    -0.000

   4   3s1/2 -1/2  -1  11      -4.49232103       -29942.694    -1.000
   4   3s1/2  1/2  -1   3      -4.48685491        29937.046     1.000
                                                     -5.648     0.000

   4   3p3/2 -3/2  -2  14      -2.38523558        -4285.061    -1.000
   4   3p3/2 -1/2  -2   4      -2.38338085        -1520.234    -0.269
   4   3p1/2 -1/2   1   5      -2.45848211        -7469.618     0.269
   4   3p3/2  1/2  -2   4      -2.38161384         1352.927     0.393
   4   3p1/2  1/2   1   4      -2.46025725         7638.196    -0.392
   4   3p3/2  3/2  -2   3      -2.37992319         4283.788     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.650
                                      (S)             7.685
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000628

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41077097      -345275.038    -0.997
   5   1s1/2  1/2  -1   2    -109.41077901       345275.048     0.997
                                                      0.009    -0.000

   5   2s1/2 -1/2  -1  12      -6.76827012       -23350.217    -1.000
   5   2s1/2  1/2  -1   2      -6.76827627        23350.232     1.000
                                                      0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.97920297        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97920523        -1182.131    -0.333
   5   2p1/2 -1/2   1   5      -4.01156056        -6010.659     0.333
   5   2p3/2  1/2  -2   3      -3.97920748         1182.546     0.333
   5   2p1/2  1/2   1   3      -4.01155829         6010.242    -0.333
   5   2p3/2  3/2  -2   2      -3.97920974         3547.016     1.000
                                                     -0.000     0.000

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


          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    -355.64695041     -1761353.592    -0.992
   6   1s1/2  1/2  -1   2    -355.64694133      1761353.630     0.992
                                                      0.039    -0.000

   6   2s1/2 -1/2  -1   8     -38.15971948      -154128.565    -0.999
   6   2s1/2  1/2  -1   2     -38.15972880       154128.468     0.999
                                                     -0.097     0.000

   6   2p3/2 -3/2  -2  10     -31.29234392       -25845.858    -0.998
   6   2p3/2 -1/2  -2   3     -31.29234509        -8615.224    -0.333
   6   2p1/2 -1/2   1   5     -31.71533476       -45067.051     0.332
   6   2p3/2  1/2  -2   6     -31.29234627         8615.342     0.333
   6   2p1/2  1/2   1   3     -31.71533369        45066.950    -0.332
   6   2p3/2  3/2  -2   2     -31.29234744        25845.840     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39104261       -21256.127    -1.000
   6   3s1/2  1/2  -1   3      -3.39106201        21256.212     1.000
                                                      0.085    -0.000

   6   3p3/2 -3/2  -2  14      -1.65727922        -2974.415    -1.000
   6   3p3/2 -1/2  -2   3      -1.65728344         -991.256    -0.333
   6   3p1/2 -1/2   1   5      -1.70554831        -5201.102     0.333
   6   3p3/2  1/2  -2   3      -1.65728767          991.698     0.333
   6   3p1/2  1/2   1   3      -1.70554391         5200.627    -0.333
   6   3p3/2  3/2  -2   3      -1.65729189         2974.447     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.026
                                      (S)             0.026
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000101

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05445057     -2023733.398    -0.991
   7   1s1/2  1/2  -1   2    -392.05444644      2023733.400     0.991
                                                      0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.01042571      -180158.278    -0.998
   7   2s1/2  1/2  -1   3     -43.01059385       180157.336     0.998
                                                     -0.942     0.000

   7   2p3/2 -3/2  -2   9     -35.61442128       -30275.999    -0.998
   7   2p3/2 -1/2  -2   3     -35.61446470       -10089.857    -0.333
   7   2p1/2 -1/2   1   5     -36.13479603       -53015.186     0.332
   7   2p3/2  1/2  -2   3     -35.61450813        10094.091     0.332
   7   2p1/2  1/2   1   3     -36.13475356        53011.115    -0.332
   7   2p3/2  3/2  -2   2     -35.61455156        30275.838     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95318521       -25413.755    -1.000
   7   3s1/2  1/2  -1   3      -3.95361336        25414.084     1.000
                                                      0.329    -0.000

   7   3p3/2 -3/2  -2  14      -2.03436621        -3605.493    -1.000
   7   3p3/2 -1/2  -2   4      -2.03450385        -1195.084    -0.339
   7   3p1/2 -1/2   1   5      -2.09620244        -6339.651     0.339
   7   3p3/2  1/2  -2   3      -2.03464211         1208.741     0.327
   7   3p1/2  1/2   1   3      -2.09606364         6325.908    -0.327
   7   3p3/2  3/2  -2   3      -2.03478100         3605.581     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.608
                                      (S)            -0.611
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000060

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21898309     -2312162.290    -0.990
   8   1s1/2  1/2  -1   2    -430.21900834      2312161.464     0.990
                                                     -0.826     0.000

   8   2s1/2 -1/2  -1   7     -48.06114215      -209123.865    -0.998
   8   2s1/2  1/2  -1   3     -48.06621832       209095.611     0.998
                                                    -28.254     0.000

   8   2p3/2 -3/2  -2   9     -40.11635420       -35189.092    -0.998
   8   2p3/2 -1/2  -2   4     -40.11767429       -11667.756    -0.338
   8   2p1/2 -1/2   1   5     -40.75259242       -61942.129     0.337
   8   2p3/2  1/2  -2   3     -40.11899976        11791.187     0.327
   8   2p1/2  1/2   1   3     -40.75129627        61823.543    -0.326
   8   2p3/2  3/2  -2   3     -40.12033068        35184.320     0.998
                                                      0.072     0.000

   8   3s1/2 -1/2  -1  11      -4.49595977       -29946.666    -1.000
   8   3s1/2  1/2  -1   3      -4.50786617        29958.914     1.000
                                                     12.247    -0.000

   8   3p3/2 -3/2  -2  14      -2.38845167        -4286.501    -1.000
   8   3p3/2 -1/2  -2   4      -2.39194024        -1285.421    -0.457
   8   3p1/2 -1/2   1   5      -2.47332819        -7713.451     0.457
   8   3p3/2  1/2  -2   4      -2.39575892         1652.386     0.190
   8   3p1/2  1/2   1   4      -2.46949186         7343.717    -0.190
   8   3p3/2  3/2  -2   3      -2.40002379         4289.270     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.759
                                      (S)           -16.832
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001121


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324662287
                  INT       -0.0324662287     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001188906
                  INT       -0.0001188906     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000029484
                  INT        0.0000029484     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241495607
                  INT       -0.0241495607     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004322476
                  INT       -0.0004322476     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000704645
                  INT       -0.0000704645     RAT   1.0000000000
 IT   3  charge   DNS        0.0010582565
                  INT        0.0010582565     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025600557
                  INT       -0.0025600557     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000519860
                  INT        0.0000519860     RAT   1.0000000000
 IT   4  charge   DNS        0.0151756019
                  INT        0.0151756019     RAT   1.0000000000
 IT   4  spin     DNS       -0.0028026472
                  INT       -0.0028026472     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000082712
                  INT       -0.0000082712     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329312833
                  INT       -0.0329312833     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001426569
                  INT       -0.0001426569     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000391
                  INT        0.0000000391     RAT   1.0000000004
 IT   6  charge   DNS       -0.0499931778
                  INT       -0.0499931778     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006092945
                  INT       -0.0006092945     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000135210
                  INT        0.0000135210     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435805111
                  INT       -0.0435805111     RAT   1.0000000000
 IT   7  spin     DNS        0.0000031309
                  INT        0.0000031309     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000467715
                  INT       -0.0000467715     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275854303
                  INT       -0.0275854303     RAT   1.0000000000
 IT   8  spin     DNS        0.0044077650
                  INT        0.0044077650     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002643500
                  INT       -0.0002643500     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000026690
 <SCF>:     TOTDOSEF    30.2928950062  TOTDOSEFX   30.2928950062

 <CHRDNS>:  TOTNOS       9.0000026690  DQ           0.0000026690
 <CHRDNS>:  TOTDOS      30.2928950062  TOTDOSX     30.2928950062


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000267 els.
 E_F CORRECTION     -0.00000009
 NEW FERMI ENERGY    0.69921465


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0010  -0.0004  -0.00000  0.00000    -1.22 s     -0.00
  p    1.5615   1.5347    0.0114  -0.0007   0.00039 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0216   0.0006  -0.00106 -0.00001    -0.01 cor   -0.00
  f    0.3699   0.0596    0.0047   0.0005  -0.00025  0.00001   -0.01
 sum   3.5373   2.9681    0.0387   0.0000  -0.00092 -0.00001    -1.23 v+c   -1.23
 E_band         1.28636009 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0005  -0.0003  -0.00000  0.00000    -1.76 s      0.77
  p    2.6635   0.6619   -0.0142  -0.0004   0.00012 -0.00003    -0.03 ns    -0.01
  d   17.3250   2.6044   -0.4900  -0.0077   0.02351 -0.00026    -0.03 cor    0.77
  f    0.3788   0.0666    0.0045   0.0004  -0.00018  0.00001   -0.01
 sum  20.5331   3.8965   -0.4993  -0.0080   0.02345 -0.00028    -1.83 v+c   -1.07
 E_band         2.21884522 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0006  -0.0007  -0.00000  0.00000    -3.77 s      3.64
  p    2.4773   0.7278   -0.0070  -0.0010   0.00019 -0.00002    -0.02 ns    -0.02
  d   17.8009   3.5920   -0.2533  -0.0367   0.00851  0.00054     0.27 cor    3.62
  f    0.3653   0.0633    0.0044   0.0004  -0.00019  0.00001   -0.01
 sum  20.8043   4.9897   -0.2552  -0.0380   0.00851  0.00053    -3.52 v+c    0.10
 E_band         2.86844042 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0008  -0.0010  -0.00000  0.00000    -6.10 s      7.69
  p    2.4103   0.7692   -0.0035  -0.0016   0.00021 -0.00002     0.00 ns    -0.03
  d   16.2538   4.5988    0.2067  -0.0753  -0.01742  0.00067     0.57 cor    7.65
  f    0.3523   0.0605    0.0043   0.0004  -0.00019  0.00001   -0.01
 sum  19.1765   6.0683    0.2082  -0.0776  -0.01739  0.00066    -5.54 v+c    2.11
 E_band         3.50212312 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0046   0.0003  -0.00000 -0.00000     1.02 s      0.02
  p    1.4928   1.5392    0.0121  -0.0002  -0.00021  0.00001     0.00 ns    -0.00
  d    1.9196   0.3695   -0.0087  -0.0012   0.00087 -0.00000     0.01 cor    0.02
  f    0.3390   0.0626   -0.0013  -0.0004   0.00008 -0.00000    0.01
 sum   3.9906   3.0118    0.0067  -0.0014   0.00074  0.00000     1.04 v+c    1.06
 E_band         1.26498557 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0041  -0.0001  -0.00000  0.00000    -0.29 s      0.03
  p    2.0726   0.7246    0.0069  -0.0010  -0.00026  0.00001     0.02 ns    -0.00
  d   11.9368   2.5905    0.1860  -0.0009  -0.00821  0.00007     0.02 cor    0.03
  f    0.3700   0.0687   -0.0010  -0.0004   0.00008 -0.00000    0.00
 sum  14.5962   3.9358    0.1959  -0.0024  -0.00839  0.00008    -0.24 v+c   -0.22
 E_band         2.16201313 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0041   0.0000  -0.00000 -0.00000     0.32 s     -0.61
  p    1.9757   0.7830    0.0082  -0.0008  -0.00027  0.00001     0.01 ns     0.00
  d   16.8002   3.5852    0.3205   0.0090  -0.01081 -0.00027    -0.11 cor   -0.61
  f    0.3551   0.0657   -0.0011  -0.0004   0.00007 -0.00000    0.00
 sum  19.3502   5.0266    0.3317   0.0078  -0.01101 -0.00026     0.23 v+c   -0.38
 E_band         2.80465364 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0041   0.0017  -0.00000 -0.00000     9.76 s    -16.83
  p    1.9606   0.8148    0.0056   0.0017  -0.00022 -0.00001    -0.03 ns     0.07
  d   21.2422   4.6078    0.3928   0.1668   0.05635 -0.00231    -1.59 cor  -16.76
  f    0.3410   0.0627   -0.0008  -0.0003   0.00008 -0.00000    0.00
 sum  23.7688   6.1068    0.4017   0.1699   0.05620 -0.00232     8.15 v+c   -8.61
 E_band         3.45542586 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2929   9.0000             0.0108           -0.00032
 E_band         4.88406117 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968066473545942     
 <SCF>:   QEL    21.896543926706748     
 <SCF>:   QEL    22.989652520417092     
 <SCF>:   QEL    24.068264427298242     
 <SCF>:   QEL    13.011775281656401     
 <SCF>:   QEL    21.935761809131911     
 <SCF>:   QEL    23.026565709663497     
 <SCF>:   QEL    24.106805783794098     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96807  -0.03193  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98965  -0.01035  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06826   0.06826  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01178   0.01178  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424   0.00000    2   0.00714  -0.00500
       7   721  23  23.02657   0.02657  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10681   0.10681  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211396

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750884
 *******************************************************************************

     rms-error for type  1:  V =  1.9108D-04     B =  8.3470D-05
     rms-error for type  2:  V =  2.2730D-04     B =  1.7273D-04
     rms-error for type  3:  V =  1.3682D-04     B =  1.6035D-04
     rms-error for type  4:  V =  2.0175D-04     B =  1.6934D-04
     rms-error for type  5:  V =  2.8036D-04     B =  5.9002D-05
     rms-error for type  6:  V =  6.4324D-05     B =  2.0225D-04
     rms-error for type  7:  V =  1.7953D-04     B =  5.2735D-04
     rms-error for type  8:  V =  2.1803D-04     B =  3.4030D-04
     iter.  44     average:  V =  2.8036D-04     B =  5.2735D-04

     execution time for last iteration        13.680 sec


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


 *******************************************************************************
  44 ERR 0.280E-03 0.527E-03 EF  0.69921 -0.00000 D  30.293 M   0.0108  -0.0003
     ETOT      -3090.30211396    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388199     2     2    core     -
          Al     1  13   2  s  1/2      -6.751607     2     4    core     -
          Al     1  13   2  p  1/2      -3.994693
          Al     1  13   2  p  3/2      -3.962369     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622538     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133206     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689048
          Ti     2  22   2  p  3/2     -31.266048     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370514     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686596
          Ti     2  22   3  p  3/2      -1.638493     6    18    core     -

          V      3  23   1  s  1/2    -392.031464     2     2    core     -
          V      3  23   2  s  1/2     -42.986849     2     4    core     -
          V      3  23   2  p  1/2     -36.111202
          V      3  23   2  p  3/2     -35.590910     6    10    core     -
          V      3  23   3  s  1/2      -3.933647     2    12    core     -
          V      3  23   3  p  1/2      -2.077465
          V      3  23   3  p  3/2      -2.016033     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204590     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049996     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738208
          Cr     4  24   2  p  3/2     -40.104617     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489595     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459294
          Cr     4  24   3  p  3/2      -2.382586     6    18    core     -

          Al     5  13   1  s  1/2    -109.410820     2     2    core     -
          Al     5  13   2  s  1/2      -6.768297     2     4    core     -
          Al     5  13   2  p  1/2      -4.011582
          Al     5  13   2  p  3/2      -3.979229     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647094     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159781     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715402
          Ti     6  22   2  p  3/2     -31.292413     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391058     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705552
          Ti     6  22   3  p  3/2      -1.657291     6    18    core     -

          V      7  23   1  s  1/2    -392.054594     2     2    core     -
          V      7  23   2  s  1/2     -43.010566     2     4    core     -
          V      7  23   2  p  1/2     -36.134842
          V      7  23   2  p  3/2     -35.614552     6    10    core     -
          V      7  23   3  s  1/2      -3.953401     2    12    core     -
          V      7  23   3  p  1/2      -2.096135
          V      7  23   3  p  3/2      -2.034576     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219328     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063825     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752108
          Cr     8  24   2  p  3/2     -40.118510     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501920     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471029
          Cr     8  24   3  p  3/2      -2.394244     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38820540      -345271.610    -0.997
   1   1s1/2  1/2  -1   2    -109.38819199       345271.618     0.997
                                                      0.008    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161449       -23337.716    -1.000
   1   2s1/2  1/2  -1   3      -6.75159975        23337.709     1.000
                                                     -0.007     0.000

   1   2p3/2 -3/2  -2  18      -3.96237759        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237184        -1181.869    -0.333
   1   2p1/2 -1/2   1   5      -3.99468983        -6004.906     0.333
   1   2p3/2  1/2  -2   3      -3.96236609         1180.814     0.334
   1   2p1/2  1/2   1   3      -3.99469558         6005.960    -0.333
   1   2p3/2  3/2  -2   3      -3.96236035         3544.024     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    -355.62254038     -1761355.389    -0.992
   2   1s1/2  1/2  -1   2    -355.62253624      1761355.408     0.992
                                                      0.020    -0.000

   2   2s1/2 -1/2  -1   8     -38.13328896      -154129.308    -0.999
   2   2s1/2  1/2  -1   3     -38.13312253       154130.199     0.999
                                                      0.891    -0.000

   2   2p3/2 -3/2  -2  10     -31.26611492       -25846.348    -0.998
   2   2p3/2 -1/2  -2   3     -31.26607061        -8617.743    -0.332
   2   2p1/2 -1/2   1   5     -31.68902671       -45065.834     0.332
   2   2p3/2  1/2  -2   3     -31.26602630         8613.208     0.333
   2   2p1/2  1/2   1   3     -31.68907017        45070.216    -0.332
   2   2p3/2  3/2  -2   2     -31.26598201        25846.499     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37075562       -21222.730    -1.000
   2   3s1/2  1/2  -1   3      -3.37027286        21222.567     1.000
                                                     -0.163     0.000

   2   3p3/2 -3/2  -2  14      -1.63873075        -2966.713    -1.000
   2   3p3/2 -1/2  -2   4      -1.63857121         -997.249    -0.324
   2   3p1/2 -1/2   1   5      -1.68651733        -5179.301     0.324
   2   3p3/2  1/2  -2   3      -1.63841274          980.782     0.342
   2   3p1/2  1/2   1   3      -1.68667610         5195.807    -0.342
   2   3p3/2  3/2  -2   3      -1.63825529         2966.669     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.742
                                      (S)             0.748
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000344

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03146763     -2023733.209    -0.991
   3   1s1/2  1/2  -1   2    -392.03146060      2023733.339     0.991
                                                      0.130    -0.000

   3   2s1/2 -1/2  -1   7     -42.98730859      -180155.382    -0.998
   3   2s1/2  1/2  -1   3     -42.98638973       180160.428     0.998
                                                      5.046    -0.000

   3   2p3/2 -3/2  -2   9     -35.59127221       -30275.663    -0.998
   3   2p3/2 -1/2  -2   3     -35.59103058       -10103.826    -0.331
   3   2p1/2 -1/2   1   5     -36.11108419       -53002.101     0.331
   3   2p3/2  1/2  -2   3     -35.59078917        10080.282     0.334
   3   2p1/2  1/2   1   3     -36.11132059        53024.780    -0.333
   3   2p3/2  3/2  -2   3     -35.59054798        30276.517     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93484120       -25389.415    -1.000
   3   3s1/2  1/2  -1   3      -3.93245289        25387.839     1.000
                                                     -1.576     0.000

   3   3p3/2 -3/2  -2  14      -2.01720179        -3599.558    -1.000
   3   3p3/2 -1/2  -2   4      -2.01640272        -1240.429    -0.299
   3   3p1/2 -1/2   1   5      -2.07709486        -6281.545     0.299
   3   3p3/2  1/2  -2   4      -2.01562420         1163.419     0.366
   3   3p1/2  1/2   1   4      -2.07787572         6358.917    -0.366
   3   3p3/2  3/2  -2   3      -2.01486474         3599.187     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.580
                                      (S)             3.600
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000699

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20459891     -2312159.252    -0.990
   4   1s1/2  1/2  -1   2    -430.20458064      2312159.639     0.990
                                                      0.387    -0.000

   4   2s1/2 -1/2  -1   7     -48.05114168      -209102.571    -0.998
   4   2s1/2  1/2  -1   3     -48.04885025       209115.302     0.998
                                                     12.731    -0.000

   4   2p3/2 -3/2  -2   9     -40.10551526       -35185.413    -0.998
   4   2p3/2 -1/2  -2   3     -40.10491503       -11756.841    -0.330
   4   2p1/2 -1/2   1   5     -40.73791655       -61856.098     0.329
   4   2p3/2  1/2  -2   3     -40.10431591        11701.050     0.335
   4   2p1/2  1/2   1   3     -40.73850247        61909.707    -0.334
   4   2p3/2  3/2  -2   3     -40.10371790        35187.562     0.998
                                                     -0.032    -0.000

   4   3s1/2 -1/2  -1  11      -4.49228633       -29942.751    -1.000
   4   3s1/2  1/2  -1   3      -4.48690328        29937.228     1.000
                                                     -5.523     0.000

   4   3p3/2 -3/2  -2  14      -2.38520196        -4285.071    -1.000
   4   3p3/2 -1/2  -2   4      -2.38337629        -1518.733    -0.270
   4   3p1/2 -1/2   1   5      -2.45849957        -7471.183     0.270
   4   3p3/2  1/2  -2   4      -2.38163565         1353.943     0.392
   4   3p1/2  1/2   1   4      -2.46024817         7637.216    -0.392
   4   3p3/2  3/2  -2   3      -2.37996918         4283.826     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.560
                                      (S)             7.594
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000621

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41081691      -345275.098    -0.997
   5   1s1/2  1/2  -1   2    -109.41082386       345275.109     0.997
                                                      0.011    -0.000

   5   2s1/2 -1/2  -1  12      -6.76829433       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76829927        23350.222     1.000
                                                      0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.97922610        -3547.013    -1.000
   5   2p3/2 -1/2  -2   3      -3.97922786        -1182.177    -0.333
   5   2p1/2 -1/2   1   5      -4.01158269        -6010.613     0.333
   5   2p3/2  1/2  -2   3      -3.97922961         1182.500     0.333
   5   2p1/2  1/2   1   3      -4.01158093         6010.287    -0.333
   5   2p3/2  3/2  -2   2      -3.97923137         3547.016     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.026
                                      (S)             0.026
  *********************************************************


          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    -355.64709890     -1761353.725    -0.992
   6   1s1/2  1/2  -1   2    -355.64709001      1761353.764     0.992
                                                      0.038    -0.000

   6   2s1/2 -1/2  -1   8     -38.15978142      -154128.715    -0.999
   6   2s1/2  1/2  -1   1     -38.15978122       154128.671     0.999
                                                     -0.044     0.000

   6   2p3/2 -3/2  -2  10     -31.29241464       -25845.893    -0.998
   6   2p3/2 -1/2  -2   3     -31.29241334        -8615.364    -0.333
   6   2p1/2 -1/2   1   5     -31.71540128       -45066.997     0.332
   6   2p3/2  1/2  -2   3     -31.29241204         8615.229     0.333
   6   2p1/2  1/2   1   3     -31.71540265        45067.141    -0.332
   6   2p3/2  3/2  -2   2     -31.29241073        25845.884     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39106231       -21256.152    -1.000
   6   3s1/2  1/2  -1   3      -3.39105354        21256.229     1.000
                                                      0.077    -0.000

   6   3p3/2 -3/2  -2  14      -1.65729852        -2974.421    -1.000
   6   3p3/2 -1/2  -2   3      -1.65729348         -991.739    -0.333
   6   3p1/2 -1/2   1   5      -1.70554916        -5200.628     0.333
   6   3p3/2  1/2  -2   3      -1.65728843          991.218     0.334
   6   3p1/2  1/2   1   3      -1.70555404         5201.118    -0.333
   6   3p3/2  3/2  -2   3      -1.65728339         2974.450     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.071
                                      (S)             0.072
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000119

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05459658     -2023733.538    -0.991
   7   1s1/2  1/2  -1   2    -392.05459218      2023733.535     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.01046251      -180158.573    -0.998
   7   2s1/2  1/2  -1   3     -43.01066917       180157.415     0.998
                                                     -1.158     0.000

   7   2p3/2 -3/2  -2   9     -35.61447227       -30276.059    -0.998
   7   2p3/2 -1/2  -2   3     -35.61452574       -10089.381    -0.333
   7   2p1/2 -1/2   1   5     -36.13486782       -53015.730     0.332
   7   2p3/2  1/2  -2   3     -35.61457921        10094.595     0.332
   7   2p1/2  1/2   1   3     -36.13481551        53010.715    -0.331
   7   2p3/2  3/2  -2   2     -35.61463270        30275.862     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95313743       -25413.729    -1.000
   7   3s1/2  1/2  -1   3      -3.95366517        25414.134     1.000
                                                      0.405    -0.000

   7   3p3/2 -3/2  -2  14      -2.03432005        -3605.487    -1.000
   7   3p3/2 -1/2  -2   4      -2.03448976        -1193.520    -0.341
   7   3p1/2 -1/2   1   5      -2.09622150        -6341.229     0.340
   7   3p3/2  1/2  -2   3      -2.03466042         1210.377     0.326
   7   3p1/2  1/2   1   3      -2.09605020         6324.269    -0.326
   7   3p3/2  3/2  -2   3      -2.03483203         3605.592     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.752
                                      (S)            -0.756
  *********************************************************


          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    -430.21931607     -2312162.548    -0.990
   8   1s1/2  1/2  -1   2    -430.21934092      2312161.726     0.990
                                                     -0.822     0.000

   8   2s1/2 -1/2  -1   7     -48.06129678      -209124.247    -0.998
   8   2s1/2  1/2  -1   3     -48.06635301       209096.099     0.998
                                                    -28.148     0.000

   8   2p3/2 -3/2  -2   9     -40.11652955       -35189.178    -0.998
   8   2p3/2 -1/2  -2   4     -40.11784442       -11668.028    -0.338
   8   2p1/2 -1/2   1   5     -40.75275918       -61942.064     0.337
   8   2p3/2  1/2  -2   3     -40.11916464        11790.969     0.327
   8   2p1/2  1/2   1   3     -40.75146818        61823.949    -0.326
   8   2p3/2  3/2  -2   3     -40.12049027        35184.424     0.998
                                                      0.072     0.000

   8   3s1/2 -1/2  -1  11      -4.49599096       -29946.773    -1.000
   8   3s1/2  1/2  -1   3      -4.50784865        29959.003     1.000
                                                     12.230    -0.000

   8   3p3/2 -3/2  -2  14      -2.38848241        -4286.522    -1.000
   8   3p3/2 -1/2  -2   4      -2.39195786        -1285.880    -0.456
   8   3p1/2 -1/2   1   5      -2.47332409        -7713.032     0.456
   8   3p3/2  1/2  -2   4      -2.39576091         1651.287     0.190
   8   3p1/2  1/2   1   4      -2.46950342         7344.860    -0.190
   8   3p3/2  3/2  -2   3      -2.40000621         4289.288     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.668
                                      (S)           -16.741
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001114


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324664098
                  INT       -0.0324664098     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001200055
                  INT       -0.0001200055     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000029821
                  INT        0.0000029821     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241490711
                  INT       -0.0241490711     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004221880
                  INT       -0.0004221880     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000712664
                  INT       -0.0000712664     RAT   1.0000000000
 IT   3  charge   DNS        0.0010584387
                  INT        0.0010584387     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025481053
                  INT       -0.0025481053     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000510768
                  INT        0.0000510768     RAT   1.0000000000
 IT   4  charge   DNS        0.0151761328
                  INT        0.0151761328     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027956339
                  INT       -0.0027956339     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000082759
                  INT       -0.0000082759     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329313981
                  INT       -0.0329313981     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001427321
                  INT       -0.0001427321     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000315
                  INT        0.0000000315     RAT   0.9999999997
 IT   6  charge   DNS       -0.0499933478
                  INT       -0.0499933478     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006144927
                  INT       -0.0006144927     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000134805
                  INT        0.0000134805     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435800360
                  INT       -0.0435800360     RAT   1.0000000000
 IT   7  spin     DNS        0.0000087325
                  INT        0.0000087325     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000480793
                  INT       -0.0000480793     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275879936
                  INT       -0.0275879936     RAT   1.0000000000
 IT   8  spin     DNS        0.0043709346
                  INT        0.0043709346     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002636392
                  INT       -0.0002636392     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000190814
 <SCF>:     TOTDOSEF    30.2928904307  TOTDOSEFX   30.2928904307

 <CHRDNS>:  TOTNOS       9.0000190814  DQ           0.0000190814
 <CHRDNS>:  TOTDOS      30.2928904307  TOTDOSX     30.2928904307


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001908 els.
 E_F CORRECTION     -0.00000063
 NEW FERMI ENERGY    0.69921402


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0010  -0.0004  -0.00000  0.00000    -1.23 s      0.00
  p    1.5615   1.5347    0.0112  -0.0007   0.00039 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0215   0.0006  -0.00106 -0.00001    -0.01 cor    0.00
  f    0.3699   0.0596    0.0047   0.0005  -0.00025  0.00001   -0.01
 sum   3.5373   2.9681    0.0383   0.0000  -0.00092 -0.00001    -1.25 v+c   -1.25
 E_band         1.28635938 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0004  -0.0003  -0.00000  0.00000    -1.76 s      0.75
  p    2.6634   0.6619   -0.0147  -0.0004   0.00011 -0.00003    -0.03 ns    -0.01
  d   17.3250   2.6044   -0.4896  -0.0076   0.02342 -0.00027    -0.03 cor    0.74
  f    0.3788   0.0666    0.0045   0.0004  -0.00018  0.00001   -0.01
 sum  20.5331   3.8965   -0.4993  -0.0079   0.02335 -0.00029    -1.83 v+c   -1.09
 E_band         2.21884009 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0006  -0.0007  -0.00000  0.00000    -3.76 s      3.60
  p    2.4773   0.7278   -0.0075  -0.0010   0.00019 -0.00002    -0.02 ns    -0.02
  d   17.8009   3.5920   -0.2549  -0.0365   0.00861  0.00053     0.27 cor    3.58
  f    0.3653   0.0633    0.0044   0.0004  -0.00019  0.00001   -0.01
 sum  20.8042   4.9896   -0.2574  -0.0378   0.00861  0.00052    -3.51 v+c    0.07
 E_band         2.86843359 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0007  -0.0010  -0.00000  0.00000    -6.08 s      7.59
  p    2.4102   0.7692   -0.0040  -0.0016   0.00021 -0.00002     0.00 ns    -0.03
  d   16.2536   4.5988    0.2018  -0.0745  -0.01709  0.00066     0.56 cor    7.56
  f    0.3523   0.0605    0.0043   0.0004  -0.00019  0.00001   -0.01
 sum  19.1763   6.0683    0.2028  -0.0768  -0.01706  0.00065    -5.52 v+c    2.04
 E_band         3.50211845 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0046   0.0003  -0.00000 -0.00000     0.99 s      0.03
  p    1.4928   1.5392    0.0119  -0.0002  -0.00021  0.00001     0.00 ns    -0.00
  d    1.9196   0.3695   -0.0089  -0.0012   0.00085 -0.00000     0.01 cor    0.03
  f    0.3390   0.0626   -0.0013  -0.0004   0.00008 -0.00000    0.01
 sum   3.9906   3.0118    0.0062  -0.0015   0.00072  0.00000     1.01 v+c    1.04
 E_band         1.26498651 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0041  -0.0001  -0.00000  0.00000    -0.33 s      0.07
  p    2.0725   0.7246    0.0065  -0.0010  -0.00026  0.00001     0.02 ns    -0.00
  d   11.9368   2.5905    0.1833  -0.0012  -0.00815  0.00008     0.02 cor    0.07
  f    0.3699   0.0687   -0.0011  -0.0004   0.00007 -0.00000    0.00
 sum  14.5961   3.9358    0.1928  -0.0027  -0.00834  0.00008    -0.29 v+c   -0.22
 E_band         2.16201614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0041   0.0000  -0.00000 -0.00000     0.39 s     -0.76
  p    1.9756   0.7830    0.0078  -0.0008  -0.00027  0.00001     0.01 ns     0.00
  d   16.8002   3.5853    0.3200   0.0099  -0.01066 -0.00029    -0.11 cor   -0.75
  f    0.3551   0.0657   -0.0011  -0.0004   0.00007 -0.00000    0.00
 sum  19.3501   5.0266    0.3307   0.0088  -0.01086 -0.00028     0.30 v+c   -0.46
 E_band         2.80466000 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0041   0.0016  -0.00000 -0.00000     9.68 s    -16.74
  p    1.9606   0.8148    0.0053   0.0017  -0.00022 -0.00001    -0.03 ns     0.07
  d   21.2430   4.6078    0.3915   0.1660   0.05601 -0.00230    -1.58 cor  -16.67
  f    0.3410   0.0627   -0.0009  -0.0003   0.00007 -0.00000    0.00
 sum  23.7696   6.1068    0.3999   0.1690   0.05587 -0.00232     8.07 v+c   -8.60
 E_band         3.45541561 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2929   9.0000             0.0111           -0.00033
 E_band         4.88405842 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968070006469270     
 <SCF>:   QEL    21.896532745195827     
 <SCF>:   QEL    22.989640812421499     
 <SCF>:   QEL    24.068258430662908     
 <SCF>:   QEL    13.011785361721559     
 <SCF>:   QEL    21.935769593083752     
 <SCF>:   QEL    23.026583203439333     
 <SCF>:   QEL    24.106782917139782     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96807  -0.03193  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89653  -0.10347   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06826   0.06826   0.00000    1  -0.00714   0.00500
       5   721  13  13.01179   0.01179  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93577  -0.06423   0.00000    2   0.00714  -0.00500
       7   721  23  23.02658   0.02658   0.00000    2   0.00714  -0.00500
       8   721  24  24.10678   0.10678  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211389

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750884
 *******************************************************************************

     rms-error for type  1:  V =  1.3993D-04     B =  5.2270D-05
     rms-error for type  2:  V =  6.5211D-05     B =  1.1011D-04
     rms-error for type  3:  V =  8.4509D-05     B =  1.1896D-04
     rms-error for type  4:  V =  1.3079D-04     B =  1.6989D-04
     rms-error for type  5:  V =  1.5832D-04     B =  3.4848D-05
     rms-error for type  6:  V =  5.0836D-05     B =  1.4732D-04
     rms-error for type  7:  V =  6.9590D-05     B =  4.0365D-04
     rms-error for type  8:  V =  1.4100D-04     B =  2.7956D-04
     iter.  45     average:  V =  1.5832D-04     B =  4.0365D-04

     execution time for last iteration        13.671 sec


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


 *******************************************************************************
  45 ERR 0.158E-03 0.404E-03 EF  0.69921 -0.00000 D  30.293 M   0.0111  -0.0003
     ETOT      -3090.30211389    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388215     2     2    core     -
          Al     1  13   2  s  1/2      -6.751611     2     4    core     -
          Al     1  13   2  p  1/2      -3.994696
          Al     1  13   2  p  3/2      -3.962372     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622599     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133235     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689081
          Ti     2  22   2  p  3/2     -31.266081     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370517     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686598
          Ti     2  22   3  p  3/2      -1.638495     6    18    core     -

          V      3  23   1  s  1/2    -392.031518     2     2    core     -
          V      3  23   2  s  1/2     -42.986875     2     4    core     -
          V      3  23   2  p  1/2     -36.111232
          V      3  23   2  p  3/2     -35.590939     6    10    core     -
          V      3  23   3  s  1/2      -3.933649     2    12    core     -
          V      3  23   3  p  1/2      -2.077467
          V      3  23   3  p  3/2      -2.016035     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204677     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050035     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738254
          Cr     4  24   2  p  3/2     -40.104661     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489596     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459296
          Cr     4  24   3  p  3/2      -2.382587     6    18    core     -

          Al     5  13   1  s  1/2    -109.410833     2     2    core     -
          Al     5  13   2  s  1/2      -6.768303     2     4    core     -
          Al     5  13   2  p  1/2      -4.011588
          Al     5  13   2  p  3/2      -3.979234     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647133     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159795     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715419
          Ti     6  22   2  p  3/2     -31.292429     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391059     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705552
          Ti     6  22   3  p  3/2      -1.657292     6    18    core     -

          V      7  23   1  s  1/2    -392.054632     2     2    core     -
          V      7  23   2  s  1/2     -43.010580     2     4    core     -
          V      7  23   2  p  1/2     -36.134858
          V      7  23   2  p  3/2     -35.614569     6    10    core     -
          V      7  23   3  s  1/2      -3.953401     2    12    core     -
          V      7  23   3  p  1/2      -2.096135
          V      7  23   3  p  3/2      -2.034576     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219415     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063862     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752152
          Cr     8  24   2  p  3/2     -40.118553     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501921     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471030
          Cr     8  24   3  p  3/2      -2.394245     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38822155      -345271.630    -0.997
   1   1s1/2  1/2  -1   2    -109.38820781       345271.639     0.997
                                                      0.009    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161806       -23337.719    -1.000
   1   2s1/2  1/2  -1   3      -6.75160295        23337.713     1.000
                                                     -0.007     0.000

   1   2p3/2 -3/2  -2  18      -3.96238132        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237541        -1181.884    -0.333
   1   2p1/2 -1/2   1   5      -3.99469326        -6004.895     0.332
   1   2p3/2  1/2  -2   3      -3.96236951         1180.800     0.334
   1   2p1/2  1/2   1   3      -3.99469916         6005.977    -0.333
   1   2p3/2  3/2  -2   3      -3.96236361         3544.025     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    -355.62260081     -1761355.431    -0.992
   2   1s1/2  1/2  -1   2    -355.62259670      1761355.450     0.992
                                                      0.019    -0.000

   2   2s1/2 -1/2  -1   8     -38.13331726      -154129.378    -0.999
   2   2s1/2  1/2  -1   3     -38.13315221       154130.261     0.999
                                                      0.883    -0.000

   2   2p3/2 -3/2  -2  10     -31.26614691       -25846.363    -0.998
   2   2p3/2 -1/2  -2   3     -31.26610296        -8617.729    -0.333
   2   2p1/2 -1/2   1   5     -31.68905969       -45065.877     0.332
   2   2p3/2  1/2  -2   3     -31.26605903         8613.232     0.333
   2   2p1/2  1/2   1   3     -31.68910280        45070.223    -0.332
   2   2p3/2  3/2  -2   2     -31.26601510        25846.513     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37075608       -21222.760    -1.000
   2   3s1/2  1/2  -1   3      -3.37027753        21222.598     1.000
                                                     -0.162     0.000

   2   3p3/2 -3/2  -2  14      -1.63873056        -2966.719    -1.000
   2   3p3/2 -1/2  -2   4      -1.63857245         -997.176    -0.324
   2   3p1/2 -1/2   1   5      -1.68652004        -5179.387     0.324
   2   3p3/2  1/2  -2   3      -1.63841537          980.855     0.342
   2   3p1/2  1/2   1   3      -1.68667740         5195.747    -0.342
   2   3p3/2  3/2  -2   3      -1.63825932         2966.675     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.734
                                      (S)             0.740
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000339

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152144     -2023733.249    -0.991
   3   1s1/2  1/2  -1   2    -392.03151440      2023733.379     0.991
                                                      0.129    -0.000

   3   2s1/2 -1/2  -1   7     -42.98733283      -180155.454    -0.998
   3   2s1/2  1/2  -1   3     -42.98641729       180160.481     0.998
                                                      5.027    -0.000

   3   2p3/2 -3/2  -2   9     -35.59130006       -30275.678    -0.998
   3   2p3/2 -1/2  -2   3     -35.59105930       -10103.788    -0.331
   3   2p1/2 -1/2   1   5     -36.11111403       -53002.166     0.331
   3   2p3/2  1/2  -2   3     -35.59081876        10080.329     0.334
   3   2p1/2  1/2   1   3     -36.11134958        53024.763    -0.333
   3   2p3/2  3/2  -2   3     -35.59057844        30276.529     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93483851       -25389.438    -1.000
   3   3s1/2  1/2  -1   3      -3.93245881        25387.868     1.000
                                                     -1.570     0.000

   3   3p3/2 -3/2  -2  14      -2.01719882        -3599.562    -1.000
   3   3p3/2 -1/2  -2   4      -2.01640270        -1240.277    -0.299
   3   3p1/2 -1/2   1   5      -2.07709746        -6281.709     0.299
   3   3p3/2  1/2  -2   4      -2.01562699         1163.544     0.366
   3   3p1/2  1/2   1   4      -2.07787551         6358.802    -0.366
   3   3p3/2  3/2  -2   3      -2.01487019         3599.193     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.567
                                      (S)             3.587
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000696

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20468615     -2312159.319    -0.990
   4   1s1/2  1/2  -1   2    -430.20466786      2312159.704     0.990
                                                      0.385    -0.000

   4   2s1/2 -1/2  -1   7     -48.05117448      -209102.720    -0.998
   4   2s1/2  1/2  -1   3     -48.04889513       209115.382     0.998
                                                     12.662    -0.000

   4   2p3/2 -3/2  -2   9     -40.10555531       -35185.444    -0.998
   4   2p3/2 -1/2  -2   3     -40.10495824       -11756.702    -0.330
   4   2p1/2 -1/2   1   5     -40.73796334       -61856.283     0.329
   4   2p3/2  1/2  -2   3     -40.10436226        11701.204     0.335
   4   2p1/2  1/2   1   3     -40.73854619        61909.611    -0.334
   4   2p3/2  3/2  -2   3     -40.10376738        35187.581     0.998
                                                     -0.032    -0.000

   4   3s1/2 -1/2  -1  11      -4.49227402       -29942.760    -1.000
   4   3s1/2  1/2  -1   3      -4.48691841        29937.277     1.000
                                                     -5.483     0.000

   4   3p3/2 -3/2  -2  14      -2.38519009        -4285.072    -1.000
   4   3p3/2 -1/2  -2   4      -2.38337402        -1518.236    -0.271
   4   3p1/2 -1/2   1   5      -2.45850457        -7471.696     0.271
   4   3p3/2  1/2  -2   4      -2.38164210         1354.279     0.392
   4   3p1/2  1/2   1   4      -2.46024438         7636.887    -0.391
   4   3p3/2  3/2  -2   3      -2.37998364         4283.836     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.529
                                      (S)             7.563
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000619

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41082929      -345275.115    -0.997
   5   1s1/2  1/2  -1   2    -109.41083590       345275.126     0.997
                                                      0.011    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830062       -23350.203    -1.000
   5   2s1/2  1/2  -1   2      -6.76830519        23350.218     1.000
                                                      0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923208        -3547.013    -1.000
   5   2p3/2 -1/2  -2   3      -3.97923368        -1182.191    -0.333
   5   2p1/2 -1/2   1   5      -4.01158836        -6010.599     0.333
   5   2p3/2  1/2  -2   3      -3.97923529         1182.485     0.333
   5   2p1/2  1/2   1   3      -4.01158675         6010.301    -0.333
   5   2p3/2  3/2  -2   2      -3.97923689         3547.016     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.026
                                      (S)             0.026
  *********************************************************


          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    -355.64713719     -1761353.761    -0.992
   6   1s1/2  1/2  -1   2    -355.64712837      1761353.799     0.992
                                                      0.038    -0.000

   6   2s1/2 -1/2  -1   8     -38.15979692      -154128.753    -0.999
   6   2s1/2  1/2  -1   2     -38.15979369       154128.726     0.999
                                                     -0.027     0.000

   6   2p3/2 -3/2  -2  10     -31.29243242       -25845.902    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243033        -8615.407    -0.333
   6   2p1/2 -1/2   1   5     -31.71541768       -45066.977     0.332
   6   2p3/2  1/2  -2   3     -31.29242824         8615.192     0.333
   6   2p1/2  1/2   1   3     -31.71541982        45067.198    -0.332
   6   2p3/2  3/2  -2   2     -31.29242615        25845.896     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39106745       -21256.157    -1.000
   6   3s1/2  1/2  -1   3      -3.39104974        21256.232     1.000
                                                      0.075    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730362        -2974.422    -1.000
   6   3p3/2 -1/2  -2   3      -1.65729563         -991.892    -0.333
   6   3p1/2 -1/2   1   5      -1.70554838        -5200.477     0.333
   6   3p3/2  1/2  -2   3      -1.65728764          991.066     0.334
   6   3p1/2  1/2   1   3      -1.70555621         5201.273    -0.334
   6   3p3/2  3/2  -2   3      -1.65727965         2974.451     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000125

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05463449     -2023733.575    -0.991
   7   1s1/2  1/2  -1   2    -392.05462999      2023733.571     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01047010      -180158.658    -0.998
   7   2s1/2  1/2  -1   3     -43.01068921       180157.431     0.998
                                                     -1.228     0.000

   7   2p3/2 -3/2  -2   9     -35.61448389       -30276.076    -0.998
   7   2p3/2 -1/2  -2   3     -35.61454060       -10089.226    -0.333
   7   2p1/2 -1/2   1   5     -36.13488611       -53015.901     0.332
   7   2p3/2  1/2  -2   3     -35.61459732        10094.757     0.332
   7   2p1/2  1/2   1   3     -36.13483062        53010.582    -0.331
   7   2p3/2  3/2  -2   3     -35.61465406        30275.867     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95312088       -25413.719    -1.000
   7   3s1/2  1/2  -1   3      -3.95368081        25414.148     1.000
                                                      0.429    -0.000

   7   3p3/2 -3/2  -2  14      -2.03430405        -3605.485    -1.000
   7   3p3/2 -1/2  -2   4      -2.03448411        -1193.016    -0.341
   7   3p1/2 -1/2   1   5      -2.09622659        -6341.737     0.341
   7   3p3/2  1/2  -2   3      -2.03466524         1210.907     0.325
   7   3p1/2  1/2   1   3      -2.09604478         6323.737    -0.325
   7   3p3/2  3/2  -2   3      -2.03484744         3605.595     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.799
                                      (S)            -0.803
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000092

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21940290     -2312162.617    -0.990
   8   1s1/2  1/2  -1   2    -430.21942763      2312161.795     0.990
                                                     -0.821     0.000

   8   2s1/2 -1/2  -1   7     -48.06133729      -209124.343    -0.998
   8   2s1/2  1/2  -1   3     -48.06638624       209096.234     0.998
                                                    -28.109     0.000

   8   2p3/2 -3/2  -2   9     -40.11657534       -35189.200    -0.998
   8   2p3/2 -1/2  -2   4     -40.11788832       -11668.124    -0.338
   8   2p1/2 -1/2   1   5     -40.75280166       -61942.024     0.337
   8   2p3/2  1/2  -2   3     -40.11920662        11790.887     0.327
   8   2p1/2  1/2   1   3     -40.75151253        61824.080    -0.326
   8   2p3/2  3/2  -2   3     -40.12053032        35184.453     0.998
                                                      0.072     0.000

   8   3s1/2 -1/2  -1  11      -4.49600067       -29946.800    -1.000
   8   3s1/2  1/2  -1   3      -4.50784068        29959.021     1.000
                                                     12.221    -0.000

   8   3p3/2 -3/2  -2  14      -2.38849205        -4286.528    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196275        -1286.045    -0.456
   8   3p1/2 -1/2   1   5      -2.47332109        -7712.875     0.456
   8   3p3/2  1/2  -2   4      -2.39576015         1650.889     0.191
   8   3p1/2  1/2   1   4      -2.46950608         7345.268    -0.190
   8   3p3/2  3/2  -2   3      -2.39999838         4289.291     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.636
                                      (S)           -16.709
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001112


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324662504
                  INT       -0.0324662504     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001203583
                  INT       -0.0001203583     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000029924
                  INT        0.0000029924     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241503073
                  INT       -0.0241503073     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004187460
                  INT       -0.0004187460     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000715199
                  INT       -0.0000715199     RAT   1.0000000000
 IT   3  charge   DNS        0.0010583061
                  INT        0.0010583061     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025438753
                  INT       -0.0025438753     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000507774
                  INT        0.0000507774     RAT   1.0000000000
 IT   4  charge   DNS        0.0151771575
                  INT        0.0151771575     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027930120
                  INT       -0.0027930120     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000082729
                  INT       -0.0000082729     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329313366
                  INT       -0.0329313366     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001427330
                  INT       -0.0001427330     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000288
                  INT        0.0000000288     RAT   0.9999999956
 IT   6  charge   DNS       -0.0499931101
                  INT       -0.0499931101     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006160956
                  INT       -0.0006160956     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000134686
                  INT        0.0000134686     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435794859
                  INT       -0.0435794859     RAT   1.0000000000
 IT   7  spin     DNS        0.0000105141
                  INT        0.0000105141     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000484891
                  INT       -0.0000484891     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275882601
                  INT       -0.0275882601     RAT   1.0000000000
 IT   8  spin     DNS        0.0043583237
                  INT        0.0043583237     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002633609
                  INT       -0.0002633609     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999924073
 <SCF>:     TOTDOSEF    30.2931848296  TOTDOSEFX   30.2931848296

 <CHRDNS>:  TOTNOS       8.9999924073  DQ          -0.0000075927
 <CHRDNS>:  TOTDOS      30.2931848296  TOTDOSX     30.2931848296


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000759 els.
 E_F CORRECTION      0.00000025
 NEW FERMI ENERGY    0.69921427


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0010  -0.0004  -0.00000  0.00000    -1.24 s      0.00
  p    1.5615   1.5347    0.0111  -0.0007   0.00039 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0214   0.0006  -0.00106 -0.00001    -0.01 cor    0.00
  f    0.3699   0.0596    0.0046   0.0005  -0.00025  0.00001   -0.01
 sum   3.5373   2.9681    0.0382   0.0000  -0.00092 -0.00001    -1.25 v+c   -1.25
 E_band         1.28636040 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0004  -0.0003  -0.00000  0.00000    -1.75 s      0.74
  p    2.6635   0.6619   -0.0148  -0.0004   0.00011 -0.00003    -0.03 ns    -0.01
  d   17.3253   2.6044   -0.4893  -0.0075   0.02338 -0.00027    -0.03 cor    0.73
  f    0.3788   0.0666    0.0045   0.0004  -0.00018  0.00001   -0.01
 sum  20.5333   3.8965   -0.4993  -0.0078   0.02331 -0.00029    -1.83 v+c   -1.09
 E_band         2.21883748 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0006  -0.0007  -0.00000  0.00000    -3.76 s      3.59
  p    2.4773   0.7278   -0.0076  -0.0010   0.00019 -0.00002    -0.02 ns    -0.02
  d   17.8012   3.5920   -0.2554  -0.0364   0.00864  0.00053     0.27 cor    3.57
  f    0.3654   0.0633    0.0044   0.0004  -0.00019  0.00001   -0.01
 sum  20.8046   4.9896   -0.2580  -0.0377   0.00865  0.00052    -3.51 v+c    0.06
 E_band         2.86843530 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0007  -0.0010  -0.00000  0.00000    -6.06 s      7.56
  p    2.4103   0.7692   -0.0041  -0.0016   0.00021 -0.00002     0.00 ns    -0.03
  d   16.2539   4.5988    0.2001  -0.0743  -0.01698  0.00066     0.56 cor    7.53
  f    0.3523   0.0605    0.0042   0.0004  -0.00019  0.00001   -0.01
 sum  19.1766   6.0683    0.2010  -0.0765  -0.01696  0.00065    -5.51 v+c    2.02
 E_band         3.50212472 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0046   0.0003  -0.00000 -0.00000     0.98 s      0.03
  p    1.4928   1.5392    0.0118  -0.0002  -0.00021  0.00001     0.00 ns    -0.00
  d    1.9196   0.3695   -0.0089  -0.0012   0.00084 -0.00000     0.01 cor    0.03
  f    0.3390   0.0626   -0.0014  -0.0004   0.00008 -0.00000    0.01
 sum   3.9906   3.0118    0.0061  -0.0015   0.00071  0.00000     1.00 v+c    1.03
 E_band         1.26498823 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0040  -0.0001  -0.00000  0.00000    -0.35 s      0.09
  p    2.0726   0.7246    0.0063  -0.0010  -0.00026  0.00001     0.02 ns    -0.00
  d   11.9368   2.5905    0.1824  -0.0012  -0.00813  0.00008     0.02 cor    0.09
  f    0.3700   0.0687   -0.0011  -0.0004   0.00007 -0.00000    0.00
 sum  14.5962   3.9358    0.1918  -0.0027  -0.00832  0.00008    -0.30 v+c   -0.22
 E_band         2.16201800 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0041   0.0000  -0.00000 -0.00000     0.42 s     -0.80
  p    1.9756   0.7830    0.0076  -0.0008  -0.00027  0.00001     0.01 ns     0.00
  d   16.8002   3.5852    0.3197   0.0102  -0.01061 -0.00030    -0.12 cor   -0.80
  f    0.3551   0.0657   -0.0011  -0.0004   0.00007 -0.00000    0.00
 sum  19.3501   5.0266    0.3303   0.0091  -0.01081 -0.00029     0.32 v+c   -0.48
 E_band         2.80465916 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0040   0.0016  -0.00000 -0.00000     9.65 s    -16.71
  p    1.9606   0.8148    0.0051   0.0016  -0.00022 -0.00001    -0.03 ns     0.07
  d   21.2433   4.6078    0.3910   0.1657   0.05590 -0.00230    -1.58 cor  -16.64
  f    0.3410   0.0627   -0.0009  -0.0003   0.00007 -0.00000    0.00
 sum  23.7699   6.1068    0.3993   0.1687   0.05575 -0.00231     8.05 v+c   -8.59
 E_band         3.45541223 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2932   9.0000             0.0111           -0.00034
 E_band         4.88406052 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968071200838310     
 <SCF>:   QEL    21.896525548777102     
 <SCF>:   QEL    22.989641013701249     
 <SCF>:   QEL    24.068266608154971     
 <SCF>:   QEL    13.011789290076159     
 <SCF>:   QEL    21.935771394700001     
 <SCF>:   QEL    23.026580661147634     
 <SCF>:   QEL    24.106772685855809     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96807  -0.03193  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89653  -0.10347   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01179   0.01179   0.00000    2   0.00714  -0.00500
       6   721  22  21.93577  -0.06423  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02658   0.02658  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10677   0.10677  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211385

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750884
 *******************************************************************************

     rms-error for type  1:  V =  1.0664D-04     B =  4.2843D-05
     rms-error for type  2:  V =  1.0892D-04     B =  9.1263D-05
     rms-error for type  3:  V =  9.1943D-05     B =  1.0643D-04
     rms-error for type  4:  V =  4.9492D-05     B =  1.7203D-04
     rms-error for type  5:  V =  1.7697D-04     B =  2.7662D-05
     rms-error for type  6:  V =  8.3177D-05     B =  1.2956D-04
     rms-error for type  7:  V =  6.2951D-05     B =  3.6367D-04
     rms-error for type  8:  V =  2.4304D-04     B =  2.6276D-04
     iter.  46     average:  V =  2.4304D-04     B =  3.6367D-04

     execution time for last iteration        13.673 sec


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


 *******************************************************************************
  46 ERR 0.243E-03 0.364E-03 EF  0.69921  0.00000 D  30.293 M   0.0111  -0.0003
     ETOT      -3090.30211385    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388210     2     2    core     -
          Al     1  13   2  s  1/2      -6.751609     2     4    core     -
          Al     1  13   2  p  1/2      -3.994695
          Al     1  13   2  p  3/2      -3.962371     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622582     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133226     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689071
          Ti     2  22   2  p  3/2     -31.266071     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370515     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686596
          Ti     2  22   3  p  3/2      -1.638494     6    18    core     -

          V      3  23   1  s  1/2    -392.031503     2     2    core     -
          V      3  23   2  s  1/2     -42.986867     2     4    core     -
          V      3  23   2  p  1/2     -36.111223
          V      3  23   2  p  3/2     -35.590931     6    10    core     -
          V      3  23   3  s  1/2      -3.933647     2    12    core     -
          V      3  23   3  p  1/2      -2.077466
          V      3  23   3  p  3/2      -2.016034     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204655     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050025     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738242
          Cr     4  24   2  p  3/2     -40.104650     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489595     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459294
          Cr     4  24   3  p  3/2      -2.382586     6    18    core     -

          Al     5  13   1  s  1/2    -109.410830     2     2    core     -
          Al     5  13   2  s  1/2      -6.768301     2     4    core     -
          Al     5  13   2  p  1/2      -4.011586
          Al     5  13   2  p  3/2      -3.979233     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647123     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159791     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715414
          Ti     6  22   2  p  3/2     -31.292424     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391058     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705551
          Ti     6  22   3  p  3/2      -1.657291     6    18    core     -

          V      7  23   1  s  1/2    -392.054623     2     2    core     -
          V      7  23   2  s  1/2     -43.010576     2     4    core     -
          V      7  23   2  p  1/2     -36.134854
          V      7  23   2  p  3/2     -35.614565     6    10    core     -
          V      7  23   3  s  1/2      -3.953400     2    12    core     -
          V      7  23   3  p  1/2      -2.096134
          V      7  23   3  p  3/2      -2.034575     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219394     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063852     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752141
          Cr     8  24   2  p  3/2     -40.118542     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501920     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471029
          Cr     8  24   3  p  3/2      -2.394244     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38821732      -345271.626    -0.997
   1   1s1/2  1/2  -1   2    -109.38820362       345271.635     0.997
                                                      0.009    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161666       -23337.718    -1.000
   1   2s1/2  1/2  -1   3      -6.75160158        23337.711     1.000
                                                     -0.007     0.000

   1   2p3/2 -3/2  -2  18      -3.96237985        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237396        -1181.882    -0.333
   1   2p1/2 -1/2   1   5      -3.99469181        -6004.895     0.332
   1   2p3/2  1/2  -2   3      -3.96236807         1180.802     0.334
   1   2p1/2  1/2   1   3      -3.99469770         6005.975    -0.333
   1   2p3/2  3/2  -2   3      -3.96236218         3544.025     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    -355.62258386     -1761355.420    -0.992
   2   1s1/2  1/2  -1   2    -355.62257974      1761355.440     0.992
                                                      0.019    -0.000

   2   2s1/2 -1/2  -1   8     -38.13330842      -154129.361    -0.999
   2   2s1/2  1/2  -1   3     -38.13314329       154130.244     0.999
                                                      0.884    -0.000

   2   2p3/2 -3/2  -2  10     -31.26613714       -25846.360    -0.998
   2   2p3/2 -1/2  -2   3     -31.26609318        -8617.729    -0.333
   2   2p1/2 -1/2   1   5     -31.68904982       -45065.869     0.332
   2   2p3/2  1/2  -2   3     -31.26604922         8613.229     0.333
   2   2p1/2  1/2   1   3     -31.68909294        45070.218    -0.332
   2   2p3/2  3/2  -2   2     -31.26600527        25846.510     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37075467       -21222.750    -1.000
   2   3s1/2  1/2  -1   3      -3.37027588        21222.587     1.000
                                                     -0.162     0.000

   2   3p3/2 -3/2  -2  14      -1.63872940        -2966.717    -1.000
   2   3p3/2 -1/2  -2   4      -1.63857120         -997.179    -0.324
   2   3p1/2 -1/2   1   5      -1.68651868        -5179.379     0.324
   2   3p3/2  1/2  -2   3      -1.63841405          980.850     0.342
   2   3p1/2  1/2   1   3      -1.68667612         5195.748    -0.342
   2   3p3/2  3/2  -2   3      -1.63825791         2966.673     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.735
                                      (S)             0.740
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000340

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03150680     -2023733.240    -0.991
   3   1s1/2  1/2  -1   2    -392.03149976      2023733.369     0.991
                                                      0.129    -0.000

   3   2s1/2 -1/2  -1   7     -42.98732524      -180155.438    -0.998
   3   2s1/2  1/2  -1   3     -42.98640958       180160.466     0.998
                                                      5.028    -0.000

   3   2p3/2 -3/2  -2   9     -35.59129163       -30275.675    -0.998
   3   2p3/2 -1/2  -2   3     -35.59105085       -10103.788    -0.331
   3   2p1/2 -1/2   1   5     -36.11110548       -53002.158     0.331
   3   2p3/2  1/2  -2   3     -35.59081028        10080.326     0.334
   3   2p1/2  1/2   1   3     -36.11134106        53024.758    -0.333
   3   2p3/2  3/2  -2   3     -35.59056992        30276.526     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93483749       -25389.429    -1.000
   3   3s1/2  1/2  -1   3      -3.93245750        25387.859     1.000
                                                     -1.570     0.000

   3   3p3/2 -3/2  -2  14      -2.01719797        -3599.560    -1.000
   3   3p3/2 -1/2  -2   4      -2.01640174        -1240.281    -0.299
   3   3p1/2 -1/2   1   5      -2.07709639        -6281.700     0.299
   3   3p3/2  1/2  -2   4      -2.01562594         1163.539     0.366
   3   3p1/2  1/2   1   4      -2.07787453         6358.803    -0.366
   3   3p3/2  3/2  -2   3      -2.01486905         3599.191     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.568
                                      (S)             3.587
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000696

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20466454     -2312159.303    -0.990
   4   1s1/2  1/2  -1   2    -430.20464626      2312159.688     0.990
                                                      0.385    -0.000

   4   2s1/2 -1/2  -1   7     -48.05116437      -209102.692    -0.998
   4   2s1/2  1/2  -1   3     -48.04888473       209115.356     0.998
                                                     12.664    -0.000

   4   2p3/2 -3/2  -2   9     -40.10554379       -35185.438    -0.998
   4   2p3/2 -1/2  -2   3     -40.10494664       -11756.703    -0.330
   4   2p1/2 -1/2   1   5     -40.73795156       -61856.270     0.329
   4   2p3/2  1/2  -2   3     -40.10435059        11701.198     0.335
   4   2p1/2  1/2   1   3     -40.73853448        61909.605    -0.334
   4   2p3/2  3/2  -2   3     -40.10375563        35187.576     0.998
                                                     -0.032    -0.000

   4   3s1/2 -1/2  -1  11      -4.49227310       -29942.752    -1.000
   4   3s1/2  1/2  -1   3      -4.48691690        29937.266     1.000
                                                     -5.485     0.000

   4   3p3/2 -3/2  -2  14      -2.38518924        -4285.070    -1.000
   4   3p3/2 -1/2  -2   4      -2.38337297        -1518.246    -0.271
   4   3p1/2 -1/2   1   5      -2.45850334        -7471.683     0.271
   4   3p3/2  1/2  -2   4      -2.38164088         1354.272     0.392
   4   3p1/2  1/2   1   4      -2.46024333         7636.891    -0.391
   4   3p3/2  3/2  -2   3      -2.37998225         4283.834     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.529
                                      (S)             7.563
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000619

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41082649      -345275.112    -0.997
   5   1s1/2  1/2  -1   2    -109.41083313       345275.123     0.997
                                                      0.011    -0.000

   5   2s1/2 -1/2  -1  12      -6.76829888       -23350.203    -1.000
   5   2s1/2  1/2  -1   2      -6.76830348        23350.219     1.000
                                                      0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923039        -3547.013    -1.000
   5   2p3/2 -1/2  -2   3      -3.97923201        -1182.190    -0.333
   5   2p1/2 -1/2   1   5      -4.01158671        -6010.600     0.333
   5   2p3/2  1/2  -2   3      -3.97923363         1182.487     0.333
   5   2p1/2  1/2   1   3      -4.01158508         6010.300    -0.333
   5   2p3/2  3/2  -2   2      -3.97923525         3547.016     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.026
                                      (S)             0.026
  *********************************************************


          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    -355.64712727     -1761353.753    -0.992
   6   1s1/2  1/2  -1   2    -355.64711844      1761353.791     0.992
                                                      0.038    -0.000

   6   2s1/2 -1/2  -1   8     -38.15979241      -154128.743    -0.999
   6   2s1/2  1/2  -1   2     -38.15978936       154128.715     0.999
                                                     -0.028     0.000

   6   2p3/2 -3/2  -2  10     -31.29242733       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29242529        -8615.404    -0.333
   6   2p1/2 -1/2   1   5     -31.71541265       -45066.975     0.332
   6   2p3/2  1/2  -2   3     -31.29242324         8615.194     0.333
   6   2p1/2  1/2   1   3     -31.71541474        45067.192    -0.332
   6   2p3/2  3/2  -2   2     -31.29242120        25845.894     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39106618       -21256.154    -1.000
   6   3s1/2  1/2  -1   3      -3.39104899        21256.229     1.000
                                                      0.075    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730241        -2974.421    -1.000
   6   3p3/2 -1/2  -2   3      -1.65729459         -991.883    -0.333
   6   3p1/2 -1/2   1   5      -1.70554750        -5200.484     0.333
   6   3p3/2  1/2  -2   3      -1.65728677          991.075     0.334
   6   3p1/2  1/2   1   3      -1.70555516         5201.263    -0.334
   6   3p3/2  3/2  -2   3      -1.65727895         2974.450     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000125

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05462551     -2023733.567    -0.991
   7   1s1/2  1/2  -1   2    -392.05462102      2023733.563     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01046668      -180158.646    -0.998
   7   2s1/2  1/2  -1   3     -43.01068527       180157.421     0.998
                                                     -1.225     0.000

   7   2p3/2 -3/2  -2   9     -35.61447982       -30276.073    -0.998
   7   2p3/2 -1/2  -2   3     -35.61453640       -10089.232    -0.333
   7   2p1/2 -1/2   1   5     -36.13488173       -53015.891     0.332
   7   2p3/2  1/2  -2   3     -35.61459299        10094.750     0.332
   7   2p1/2  1/2   1   3     -36.13482637        53010.584    -0.331
   7   2p3/2  3/2  -2   3     -35.61464959        30275.865     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95312107       -25413.718    -1.000
   7   3s1/2  1/2  -1   3      -3.95367966        25414.146     1.000
                                                      0.428    -0.000

   7   3p3/2 -3/2  -2  14      -2.03430422        -3605.485    -1.000
   7   3p3/2 -1/2  -2   4      -2.03448386        -1193.037    -0.341
   7   3p1/2 -1/2   1   5      -2.09622588        -6341.716     0.341
   7   3p3/2  1/2  -2   3      -2.03466455         1210.885     0.325
   7   3p1/2  1/2   1   3      -2.09604451         6323.758    -0.325
   7   3p3/2  3/2  -2   3      -2.03484631         3605.595     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.797
                                      (S)            -0.801
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000091

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21938187     -2312162.601    -0.990
   8   1s1/2  1/2  -1   2    -430.21940661      2312161.779     0.990
                                                     -0.821     0.000

   8   2s1/2 -1/2  -1   7     -48.06132798      -209124.316    -0.998
   8   2s1/2  1/2  -1   3     -48.06637647       209096.209     0.998
                                                    -28.106     0.000

   8   2p3/2 -3/2  -2   9     -40.11656459       -35189.194    -0.998
   8   2p3/2 -1/2  -2   4     -40.11787746       -11668.128    -0.338
   8   2p1/2 -1/2   1   5     -40.75279056       -61942.008     0.337
   8   2p3/2  1/2  -2   3     -40.11919564        11790.879     0.327
   8   2p1/2  1/2   1   3     -40.75150155        61824.076    -0.326
   8   2p3/2  3/2  -2   3     -40.12051922        35184.447     0.998
                                                      0.072     0.000

   8   3s1/2 -1/2  -1  11      -4.49600035       -29946.792    -1.000
   8   3s1/2  1/2  -1   3      -4.50783933        29959.011     1.000
                                                     12.219    -0.000

   8   3p3/2 -3/2  -2  14      -2.38849177        -4286.526    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196222        -1286.054    -0.456
   8   3p1/2 -1/2   1   5      -2.47332007        -7712.862     0.456
   8   3p3/2  1/2  -2   4      -2.39575930         1650.867     0.191
   8   3p1/2  1/2   1   4      -2.46950539         7345.287    -0.190
   8   3p3/2  3/2  -2   3      -2.39999713         4289.290     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.636
                                      (S)           -16.708
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001112


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324662432
                  INT       -0.0324662432     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001203330
                  INT       -0.0001203330     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000029915
                  INT        0.0000029915     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241503120
                  INT       -0.0241503120     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004188404
                  INT       -0.0004188404     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000714979
                  INT       -0.0000714979     RAT   1.0000000000
 IT   3  charge   DNS        0.0010582122
                  INT        0.0010582122     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025437544
                  INT       -0.0025437544     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000507864
                  INT        0.0000507864     RAT   1.0000000000
 IT   4  charge   DNS        0.0151771201
                  INT        0.0151771201     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027927953
                  INT       -0.0027927953     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000082677
                  INT       -0.0000082677     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329313358
                  INT       -0.0329313358     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001427165
                  INT       -0.0001427165     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000287
                  INT        0.0000000287     RAT   1.0000000013
 IT   6  charge   DNS       -0.0499930802
                  INT       -0.0499930802     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006159598
                  INT       -0.0006159598     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000134682
                  INT        0.0000134682     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435793929
                  INT       -0.0435793929     RAT   1.0000000000
 IT   7  spin     DNS        0.0000104397
                  INT        0.0000104397     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000484650
                  INT       -0.0000484650     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275880461
                  INT       -0.0275880461     RAT   1.0000000000
 IT   8  spin     DNS        0.0043582533
                  INT        0.0043582533     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002633330
                  INT       -0.0002633330     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999900389
 <SCF>:     TOTDOSEF    30.2931880386  TOTDOSEFX   30.2931880386

 <CHRDNS>:  TOTNOS       8.9999900389  DQ          -0.0000099611
 <CHRDNS>:  TOTDOS      30.2931880386  TOTDOSX     30.2931880386


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000996 els.
 E_F CORRECTION      0.00000033
 NEW FERMI ENERGY    0.69921460


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0010  -0.0004  -0.00000  0.00000    -1.24 s      0.00
  p    1.5615   1.5347    0.0111  -0.0007   0.00039 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0214   0.0006  -0.00106 -0.00001    -0.01 cor    0.00
  f    0.3699   0.0596    0.0046   0.0005  -0.00025  0.00001   -0.01
 sum   3.5373   2.9681    0.0382   0.0000  -0.00092 -0.00001    -1.25 v+c   -1.25
 E_band         1.28636131 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0004  -0.0003  -0.00000  0.00000    -1.75 s      0.74
  p    2.6635   0.6619   -0.0148  -0.0004   0.00011 -0.00003    -0.03 ns    -0.01
  d   17.3252   2.6044   -0.4893  -0.0075   0.02338 -0.00027    -0.03 cor    0.73
  f    0.3788   0.0666    0.0045   0.0004  -0.00018  0.00001   -0.01
 sum  20.5333   3.8965   -0.4992  -0.0078   0.02331 -0.00029    -1.83 v+c   -1.09
 E_band         2.21883962 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0006  -0.0007  -0.00000  0.00000    -3.76 s      3.59
  p    2.4773   0.7278   -0.0076  -0.0010   0.00019 -0.00002    -0.02 ns    -0.02
  d   17.8012   3.5920   -0.2554  -0.0364   0.00864  0.00053     0.27 cor    3.57
  f    0.3654   0.0633    0.0044   0.0004  -0.00019  0.00001   -0.01
 sum  20.8045   4.9896   -0.2580  -0.0377   0.00864  0.00052    -3.51 v+c    0.06
 E_band         2.86843662 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0007  -0.0010  -0.00000  0.00000    -6.06 s      7.56
  p    2.4103   0.7692   -0.0041  -0.0016   0.00021 -0.00002     0.00 ns    -0.03
  d   16.2539   4.5988    0.2002  -0.0743  -0.01699  0.00066     0.56 cor    7.53
  f    0.3523   0.0605    0.0042   0.0004  -0.00019  0.00001   -0.01
 sum  19.1767   6.0683    0.2010  -0.0765  -0.01696  0.00065    -5.51 v+c    2.02
 E_band         3.50212327 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0046   0.0003  -0.00000 -0.00000     0.98 s      0.03
  p    1.4928   1.5392    0.0118  -0.0002  -0.00021  0.00001     0.00 ns    -0.00
  d    1.9197   0.3695   -0.0089  -0.0012   0.00084 -0.00000     0.01 cor    0.03
  f    0.3390   0.0626   -0.0014  -0.0004   0.00008 -0.00000    0.01
 sum   3.9906   3.0118    0.0061  -0.0015   0.00071  0.00000     1.00 v+c    1.03
 E_band         1.26498907 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0040  -0.0001  -0.00000  0.00000    -0.35 s      0.09
  p    2.0726   0.7246    0.0063  -0.0010  -0.00026  0.00001     0.02 ns    -0.00
  d   11.9368   2.5905    0.1825  -0.0012  -0.00813  0.00008     0.02 cor    0.08
  f    0.3700   0.0687   -0.0011  -0.0004   0.00007 -0.00000    0.00
 sum  14.5962   3.9358    0.1918  -0.0027  -0.00832  0.00008    -0.30 v+c   -0.22
 E_band         2.16201791 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0041   0.0000  -0.00000 -0.00000     0.42 s     -0.80
  p    1.9756   0.7830    0.0076  -0.0008  -0.00027  0.00001     0.01 ns     0.00
  d   16.8002   3.5852    0.3197   0.0102  -0.01061 -0.00030    -0.12 cor   -0.80
  f    0.3551   0.0657   -0.0011  -0.0004   0.00007 -0.00000    0.00
 sum  19.3501   5.0266    0.3303   0.0091  -0.01081 -0.00029     0.32 v+c   -0.48
 E_band         2.80466151 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0040   0.0016  -0.00000 -0.00000     9.65 s    -16.71
  p    1.9606   0.8148    0.0051   0.0016  -0.00022 -0.00001    -0.03 ns     0.07
  d   21.2432   4.6078    0.3910   0.1657   0.05589 -0.00230    -1.58 cor  -16.64
  f    0.3410   0.0627   -0.0009  -0.0003   0.00007 -0.00000    0.00
 sum  23.7698   6.1068    0.3992   0.1687   0.05574 -0.00231     8.05 v+c   -8.59
 E_band         3.45541689 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2932   9.0000             0.0111           -0.00034
 E_band         4.88406278 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968071311332768     
 <SCF>:   QEL    21.896528048180794     
 <SCF>:   QEL    22.989641677336188     
 <SCF>:   QEL    24.068261275495782     
 <SCF>:   QEL    13.011788906809679     
 <SCF>:   QEL    21.935769423235556     
 <SCF>:   QEL    23.026582214800971     
 <SCF>:   QEL    24.106778703323641     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96807  -0.03193  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89653  -0.10347   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06826   0.06826   0.00000    1  -0.00714   0.00500
       5   721  13  13.01179   0.01179  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93577  -0.06423   0.00000    2   0.00714  -0.00500
       7   721  23  23.02658   0.02658   0.00000    2   0.00714  -0.00500
       8   721  24  24.10678   0.10678   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211386

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750885
 *******************************************************************************

     rms-error for type  1:  V =  1.1786D-04     B =  4.3734D-05
     rms-error for type  2:  V =  6.8751D-05     B =  9.3161D-05
     rms-error for type  3:  V =  7.3883D-05     B =  1.0762D-04
     rms-error for type  4:  V =  8.8514D-05     B =  1.7069D-04
     rms-error for type  5:  V =  1.6449D-04     B =  2.8416D-05
     rms-error for type  6:  V =  4.9316D-05     B =  1.3029D-04
     rms-error for type  7:  V =  6.7578D-05     B =  3.6535D-04
     rms-error for type  8:  V =  1.7678D-04     B =  2.6505D-04
     iter.  47     average:  V =  1.7678D-04     B =  3.6535D-04

     execution time for last iteration        13.663 sec


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


 *******************************************************************************
  47 ERR 0.177E-03 0.365E-03 EF  0.69921  0.00000 D  30.293 M   0.0111  -0.0003
     ETOT      -3090.30211386    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388214     2     2    core     -
          Al     1  13   2  s  1/2      -6.751609     2     4    core     -
          Al     1  13   2  p  1/2      -3.994694
          Al     1  13   2  p  3/2      -3.962371     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622593     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133230     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689077
          Ti     2  22   2  p  3/2     -31.266076     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370514     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686595
          Ti     2  22   3  p  3/2      -1.638493     6    18    core     -

          V      3  23   1  s  1/2    -392.031514     2     2    core     -
          V      3  23   2  s  1/2     -42.986872     2     4    core     -
          V      3  23   2  p  1/2     -36.111228
          V      3  23   2  p  3/2     -35.590936     6    10    core     -
          V      3  23   3  s  1/2      -3.933646     2    12    core     -
          V      3  23   3  p  1/2      -2.077465
          V      3  23   3  p  3/2      -2.016033     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204678     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050034     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738253
          Cr     4  24   2  p  3/2     -40.104661     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489594     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459294
          Cr     4  24   3  p  3/2      -2.382585     6    18    core     -

          Al     5  13   1  s  1/2    -109.410833     2     2    core     -
          Al     5  13   2  s  1/2      -6.768302     2     4    core     -
          Al     5  13   2  p  1/2      -4.011587
          Al     5  13   2  p  3/2      -3.979234     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647132     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159793     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715417
          Ti     6  22   2  p  3/2     -31.292427     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391056     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705550
          Ti     6  22   3  p  3/2      -1.657290     6    18    core     -

          V      7  23   1  s  1/2    -392.054634     2     2    core     -
          V      7  23   2  s  1/2     -43.010579     2     4    core     -
          V      7  23   2  p  1/2     -36.134858
          V      7  23   2  p  3/2     -35.614569     6    10    core     -
          V      7  23   3  s  1/2      -3.953399     2    12    core     -
          V      7  23   3  p  1/2      -2.096133
          V      7  23   3  p  3/2      -2.034574     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219417     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063861     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752151
          Cr     8  24   2  p  3/2     -40.118552     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501919     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471028
          Cr     8  24   3  p  3/2      -2.394244     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38822091      -345271.634    -0.997
   1   1s1/2  1/2  -1   2    -109.38820704       345271.643     0.997
                                                      0.009    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161653       -23337.718    -1.000
   1   2s1/2  1/2  -1   3      -6.75160126        23337.711     1.000
                                                     -0.007     0.000

   1   2p3/2 -3/2  -2  18      -3.96237971        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237374        -1181.890    -0.333
   1   2p1/2 -1/2   1   5      -3.99469151        -6004.888     0.332
   1   2p3/2  1/2  -2   3      -3.96236777         1180.794     0.334
   1   2p1/2  1/2   1   3      -3.99469748         6005.983    -0.333
   1   2p3/2  3/2  -2   3      -3.96236180         3544.025     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    -355.62259550     -1761355.431    -0.992
   2   1s1/2  1/2  -1   2    -355.62259139      1761355.450     0.992
                                                      0.019    -0.000

   2   2s1/2 -1/2  -1   8     -38.13331228      -154129.379    -0.999
   2   2s1/2  1/2  -1   3     -38.13314801       154130.257     0.999
                                                      0.879    -0.000

   2   2p3/2 -3/2  -2  10     -31.26614190       -25846.363    -0.998
   2   2p3/2 -1/2  -2   3     -31.26609817        -8617.719    -0.333
   2   2p1/2 -1/2   1   5     -31.68905509       -45065.886     0.332
   2   2p3/2  1/2  -2   3     -31.26605444         8613.242     0.333
   2   2p1/2  1/2   1   3     -31.68909799        45070.212    -0.332
   2   2p3/2  3/2  -2   2     -31.26601072        25846.513     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37075243       -21222.752    -1.000
   2   3s1/2  1/2  -1   3      -3.37027626        21222.590     1.000
                                                     -0.162     0.000

   2   3p3/2 -3/2  -2  14      -1.63872716        -2966.718    -1.000
   2   3p3/2 -1/2  -2   4      -1.63856985         -997.133    -0.325
   2   3p1/2 -1/2   1   5      -1.68651818        -5179.426     0.324
   2   3p3/2  1/2  -2   3      -1.63841357          980.894     0.342
   2   3p1/2  1/2   1   3      -1.68667475         5195.704    -0.342
   2   3p3/2  3/2  -2   3      -1.63825829         2966.674     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.730
                                      (S)             0.736
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000337

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151791     -2023733.250    -0.991
   3   1s1/2  1/2  -1   2    -392.03151086      2023733.379     0.991
                                                      0.129    -0.000

   3   2s1/2 -1/2  -1   7     -42.98732840      -180155.460    -0.998
   3   2s1/2  1/2  -1   3     -42.98641496       180160.475     0.998
                                                      5.015    -0.000

   3   2p3/2 -3/2  -2   9     -35.59129582       -30275.679    -0.998
   3   2p3/2 -1/2  -2   3     -35.59105561       -10103.761    -0.331
   3   2p1/2 -1/2   1   5     -36.11111088       -53002.192     0.331
   3   2p3/2  1/2  -2   3     -35.59081562        10080.356     0.334
   3   2p1/2  1/2   1   3     -36.11134589        53024.737    -0.333
   3   2p3/2  3/2  -2   3     -35.59057585        30276.528     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93483359       -25389.429    -1.000
   3   3s1/2  1/2  -1   3      -3.93245936        25387.864     1.000
                                                     -1.566     0.000

   3   3p3/2 -3/2  -2  14      -2.01719416        -3599.560    -1.000
   3   3p3/2 -1/2  -2   4      -2.01639991        -1240.178    -0.299
   3   3p1/2 -1/2   1   5      -2.07709625        -6281.805     0.299
   3   3p3/2  1/2  -2   4      -2.01562598         1163.622     0.366
   3   3p1/2  1/2   1   4      -2.07787251         6358.721    -0.366
   3   3p3/2  3/2  -2   3      -2.01487087         3599.192     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.559
                                      (S)             3.579
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000695

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20468711     -2312159.322    -0.990
   4   1s1/2  1/2  -1   2    -430.20466884      2312159.705     0.990
                                                      0.383    -0.000

   4   2s1/2 -1/2  -1   7     -48.05116947      -209102.748    -0.998
   4   2s1/2  1/2  -1   3     -48.04889815       209115.365     0.998
                                                     12.617    -0.000

   4   2p3/2 -3/2  -2   9     -40.10555146       -35185.449    -0.998
   4   2p3/2 -1/2  -2   3     -40.10495648       -11756.604    -0.330
   4   2p1/2 -1/2   1   5     -40.73796366       -61856.379     0.329
   4   2p3/2  1/2  -2   3     -40.10436260        11701.301     0.335
   4   2p1/2  1/2   1   3     -40.73854447        61909.521    -0.334
   4   2p3/2  3/2  -2   3     -40.10376980        35187.579     0.998
                                                     -0.032    -0.000

   4   3s1/2 -1/2  -1  11      -4.49226281       -29942.743    -1.000
   4   3s1/2  1/2  -1   3      -4.48692568        29937.283     1.000
                                                     -5.460     0.000

   4   3p3/2 -3/2  -2  14      -2.38517938        -4285.068    -1.000
   4   3p3/2 -1/2  -2   4      -2.38336981        -1517.899    -0.271
   4   3p1/2 -1/2   1   5      -2.45850518        -7472.034     0.271
   4   3p3/2  1/2  -2   4      -2.38164380         1354.505     0.391
   4   3p1/2  1/2   1   4      -2.46023905         7636.656    -0.391
   4   3p3/2  3/2  -2   3      -2.37999076         4283.838     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.506
                                      (S)             7.540
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000617

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41082999      -345275.119    -0.997
   5   1s1/2  1/2  -1   2    -109.41083645       345275.130     0.997
                                                      0.011    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830002       -23350.202    -1.000
   5   2s1/2  1/2  -1   2      -6.76830442        23350.217     1.000
                                                      0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923141        -3547.013    -1.000
   5   2p3/2 -1/2  -2   3      -3.97923295        -1182.197    -0.333
   5   2p1/2 -1/2   1   5      -4.01158756        -6010.592     0.333
   5   2p3/2  1/2  -2   3      -3.97923448         1182.479     0.333
   5   2p1/2  1/2   1   3      -4.01158602         6010.307    -0.333
   5   2p3/2  3/2  -2   2      -3.97923602         3547.016     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.027
                                      (S)             0.027
  *********************************************************


          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    -355.64713640     -1761353.764    -0.992
   6   1s1/2  1/2  -1   2    -355.64712762      1761353.802     0.992
                                                      0.038    -0.000

   6   2s1/2 -1/2  -1   8     -38.15979542      -154128.751    -0.999
   6   2s1/2  1/2  -1   2     -38.15979050       154128.734     0.999
                                                     -0.017     0.000

   6   2p3/2 -3/2  -2  10     -31.29243088       -25845.902    -0.998
   6   2p3/2 -1/2  -2   3     -31.29242835        -8615.430    -0.333
   6   2p1/2 -1/2   1   5     -31.71541529       -45066.956     0.332
   6   2p3/2  1/2  -2   3     -31.29242582         8615.170     0.333
   6   2p1/2  1/2   1   3     -31.71541785        45067.221    -0.332
   6   2p3/2  3/2  -2   2     -31.29242329        25845.898     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39106778       -21256.153    -1.000
   6   3s1/2  1/2  -1   3      -3.39104506        21256.226     1.000
                                                      0.073    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730407        -2974.421    -1.000
   6   3p3/2 -1/2  -2   3      -1.65729443         -991.977    -0.333
   6   3p1/2 -1/2   1   5      -1.70554552        -5200.389     0.333
   6   3p3/2  1/2  -2   3      -1.65728479          990.980     0.334
   6   3p1/2  1/2   1   3      -1.70555500         5201.356    -0.334
   6   3p3/2  3/2  -2   3      -1.65727516         2974.450     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.094
                                      (S)             0.094
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000128

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05463584     -2023733.579    -0.991
   7   1s1/2  1/2  -1   2    -392.05463130      2023733.574     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.01046570      -180158.684    -0.998
   7   2s1/2  1/2  -1   3     -43.01069239       180157.414     0.998
                                                     -1.270     0.000

   7   2p3/2 -3/2  -2   9     -35.61448052       -30276.081    -0.998
   7   2p3/2 -1/2  -2   3     -35.61453921       -10089.130    -0.333
   7   2p1/2 -1/2   1   5     -36.13488670       -53015.996     0.332
   7   2p3/2  1/2  -2   3     -35.61459792        10094.854     0.332
   7   2p1/2  1/2   1   3     -36.13482927        53010.491    -0.331
   7   2p3/2  3/2  -2   3     -35.61465663        30275.864     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95310940       -25413.709    -1.000
   7   3s1/2  1/2  -1   3      -3.95368898        25414.153     1.000
                                                      0.444    -0.000

   7   3p3/2 -3/2  -2  14      -2.03429290        -3605.482    -1.000
   7   3p3/2 -1/2  -2   4      -2.03447928        -1192.709    -0.341
   7   3p1/2 -1/2   1   5      -2.09622831        -6342.045     0.341
   7   3p3/2  1/2  -2   3      -2.03466680         1211.231     0.325
   7   3p1/2  1/2   1   3      -2.09604009         6323.410    -0.325
   7   3p3/2  3/2  -2   3      -2.03485547         3605.597     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.828
                                      (S)            -0.832
  *********************************************************


          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    -430.21940483     -2312162.619    -0.990
   8   1s1/2  1/2  -1   2    -430.21942950      2312161.799     0.990
                                                     -0.820     0.000

   8   2s1/2 -1/2  -1   7     -48.06133996      -209124.332    -0.998
   8   2s1/2  1/2  -1   3     -48.06638209       209096.260     0.998
                                                    -28.072     0.000

   8   2p3/2 -3/2  -2   9     -40.11657763       -35189.198    -0.998
   8   2p3/2 -1/2  -2   4     -40.11788884       -11668.206    -0.338
   8   2p1/2 -1/2   1   5     -40.75280041       -61941.948     0.337
   8   2p3/2  1/2  -2   3     -40.11920536        11790.803     0.327
   8   2p1/2  1/2   1   3     -40.75151303        61824.164    -0.326
   8   2p3/2  3/2  -2   3     -40.12052725        35184.457     0.998
                                                      0.072     0.000

   8   3s1/2 -1/2  -1  11      -4.49600721       -29946.798    -1.000
   8   3s1/2  1/2  -1   3      -4.50783093        29959.007     1.000
                                                     12.208    -0.000

   8   3p3/2 -3/2  -2  14      -2.38849864        -4286.527    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196501        -1286.195    -0.456
   8   3p1/2 -1/2   1   5      -2.47331602        -7712.721     0.456
   8   3p3/2  1/2  -2   4      -2.39575725         1650.524     0.191
   8   3p1/2  1/2   1   4      -2.46950620         7345.631    -0.191
   8   3p3/2  3/2  -2   3      -2.39998901         4289.288     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.611
                                      (S)           -16.683
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001110


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324662038
                  INT       -0.0324662038     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001205384
                  INT       -0.0001205384     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000029975
                  INT        0.0000029975     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241506868
                  INT       -0.0241506868     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004165438
                  INT       -0.0004165438     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000716364
                  INT       -0.0000716364     RAT   1.0000000000
 IT   3  charge   DNS        0.0010580831
                  INT        0.0010580831     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025403875
                  INT       -0.0025403875     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000505840
                  INT        0.0000505840     RAT   1.0000000000
 IT   4  charge   DNS        0.0151776118
                  INT        0.0151776118     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027903679
                  INT       -0.0027903679     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000082568
                  INT       -0.0000082568     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329313264
                  INT       -0.0329313264     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001426841
                  INT       -0.0001426841     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000265
                  INT        0.0000000265     RAT   0.9999999982
 IT   6  charge   DNS       -0.0499929688
                  INT       -0.0499929688     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006168512
                  INT       -0.0006168512     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000134571
                  INT        0.0000134571     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435791508
                  INT       -0.0435791508     RAT   1.0000000000
 IT   7  spin     DNS        0.0000116113
                  INT        0.0000116113     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000487193
                  INT       -0.0000487193     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275882699
                  INT       -0.0275882699     RAT   1.0000000000
 IT   8  spin     DNS        0.0043487806
                  INT        0.0043487806     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002630717
                  INT       -0.0002630717     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999791148
 <SCF>:     TOTDOSEF    30.2932548047  TOTDOSEFX   30.2932548047

 <CHRDNS>:  TOTNOS       8.9999791148  DQ          -0.0000208852
 <CHRDNS>:  TOTDOS      30.2932548047  TOTDOSX     30.2932548047


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00002089 els.
 E_F CORRECTION      0.00000069
 NEW FERMI ENERGY    0.69921529


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0010  -0.0004  -0.00000  0.00000    -1.24 s      0.00
  p    1.5615   1.5347    0.0111  -0.0007   0.00039 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0214   0.0006  -0.00106 -0.00001    -0.01 cor    0.00
  f    0.3699   0.0596    0.0046   0.0005  -0.00025  0.00001   -0.01
 sum   3.5373   2.9681    0.0381   0.0000  -0.00092 -0.00001    -1.26 v+c   -1.25
 E_band         1.28636327 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0004  -0.0003  -0.00000  0.00000    -1.75 s      0.74
  p    2.6635   0.6619   -0.0149  -0.0004   0.00011 -0.00003    -0.03 ns    -0.01
  d   17.3252   2.6044   -0.4890  -0.0075   0.02335 -0.00027    -0.03 cor    0.73
  f    0.3788   0.0666    0.0045   0.0004  -0.00018  0.00001   -0.01
 sum  20.5333   3.8965   -0.4990  -0.0078   0.02328 -0.00029    -1.83 v+c   -1.10
 E_band         2.21884108 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0006  -0.0007  -0.00000  0.00000    -3.75 s      3.58
  p    2.4773   0.7278   -0.0077  -0.0010   0.00019 -0.00002    -0.02 ns    -0.02
  d   17.8013   3.5920   -0.2556  -0.0363   0.00866  0.00053     0.27 cor    3.56
  f    0.3654   0.0633    0.0044   0.0004  -0.00019  0.00001   -0.01
 sum  20.8046   4.9896   -0.2583  -0.0376   0.00866  0.00051    -3.50 v+c    0.05
 E_band         2.86843830 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0007  -0.0010  -0.00000  0.00000    -6.05 s      7.54
  p    2.4103   0.7692   -0.0042  -0.0016   0.00021 -0.00002     0.00 ns    -0.03
  d   16.2540   4.5988    0.1990  -0.0741  -0.01691  0.00065     0.56 cor    7.51
  f    0.3523   0.0605    0.0042   0.0004  -0.00019  0.00001   -0.01
 sum  19.1767   6.0683    0.1997  -0.0763  -0.01688  0.00065    -5.51 v+c    2.00
 E_band         3.50212875 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0046   0.0003  -0.00000 -0.00000     0.98 s      0.03
  p    1.4928   1.5392    0.0118  -0.0002  -0.00021  0.00001     0.00 ns    -0.00
  d    1.9197   0.3695   -0.0090  -0.0012   0.00083 -0.00000     0.01 cor    0.03
  f    0.3390   0.0626   -0.0014  -0.0004   0.00008 -0.00000    0.00
 sum   3.9906   3.0118    0.0060  -0.0015   0.00070  0.00000     1.00 v+c    1.02
 E_band         1.26499136 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0040  -0.0001  -0.00000  0.00000    -0.36 s      0.09
  p    2.0726   0.7246    0.0063  -0.0010  -0.00026  0.00001     0.02 ns    -0.00
  d   11.9368   2.5905    0.1818  -0.0013  -0.00812  0.00008     0.02 cor    0.09
  f    0.3700   0.0687   -0.0011  -0.0004   0.00007 -0.00000    0.00
 sum  14.5962   3.9358    0.1911  -0.0028  -0.00831  0.00008    -0.31 v+c   -0.22
 E_band         2.16201913 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0041   0.0000  -0.00000 -0.00000     0.43 s     -0.83
  p    1.9756   0.7830    0.0075  -0.0008  -0.00027  0.00001     0.01 ns     0.00
  d   16.8001   3.5852    0.3195   0.0103  -0.01058 -0.00030    -0.12 cor   -0.83
  f    0.3551   0.0657   -0.0011  -0.0004   0.00007 -0.00000    0.00
 sum  19.3501   5.0266    0.3300   0.0092  -0.01077 -0.00030     0.33 v+c   -0.50
 E_band         2.80466299 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0040   0.0016  -0.00000 -0.00000     9.63 s    -16.68
  p    1.9606   0.8148    0.0051   0.0016  -0.00022 -0.00001    -0.03 ns     0.07
  d   21.2433   4.6078    0.3905   0.1654   0.05580 -0.00230    -1.58 cor  -16.61
  f    0.3410   0.0627   -0.0009  -0.0003   0.00007 -0.00000    0.00
 sum  23.7700   6.1068    0.3987   0.1684   0.05565 -0.00231     8.03 v+c   -8.58
 E_band         3.45542180 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2933   9.0000             0.0112           -0.00034
 E_band         4.88406781 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968071666509166     
 <SCF>:   QEL    21.896526873371947     
 <SCF>:   QEL    22.989640075394963     
 <SCF>:   QEL    24.068264825886796     
 <SCF>:   QEL    13.011790109134033     
 <SCF>:   QEL    21.935767761383527     
 <SCF>:   QEL    23.026580046629000     
 <SCF>:   QEL    24.106781098510194     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96807  -0.03193   0.00000    1  -0.00714   0.00500
       2   721  22  21.89653  -0.10347   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06826   0.06826  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01179   0.01179   0.00000    2   0.00714  -0.00500
       6   721  22  21.93577  -0.06423  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02658   0.02658   0.00000    2   0.00714  -0.00500
       8   721  24  24.10678   0.10678  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211385

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750885
 *******************************************************************************

     rms-error for type  1:  V =  9.8343D-05     B =  3.8628D-05
     rms-error for type  2:  V =  8.1528D-05     B =  8.3151D-05
     rms-error for type  3:  V =  8.6938D-05     B =  1.0081D-04
     rms-error for type  4:  V =  4.5675D-05     B =  1.7008D-04
     rms-error for type  5:  V =  1.6055D-04     B =  2.4732D-05
     rms-error for type  6:  V =  3.0920D-05     B =  1.1871D-04
     rms-error for type  7:  V =  4.5098D-05     B =  3.3930D-04
     rms-error for type  8:  V =  1.3532D-04     B =  2.5753D-04
     iter.  48     average:  V =  1.6055D-04     B =  3.3930D-04

     execution time for last iteration        13.684 sec


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


 *******************************************************************************
  48 ERR 0.161E-03 0.339E-03 EF  0.69922  0.00000 D  30.293 M   0.0112  -0.0003
     ETOT      -3090.30211385    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388227     2     2    core     -
          Al     1  13   2  s  1/2      -6.751608     2     4    core     -
          Al     1  13   2  p  1/2      -3.994693
          Al     1  13   2  p  3/2      -3.962370     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622637     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133246     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689096
          Ti     2  22   2  p  3/2     -31.266095     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370511     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686592
          Ti     2  22   3  p  3/2      -1.638490     6    18    core     -

          V      3  23   1  s  1/2    -392.031556     2     2    core     -
          V      3  23   2  s  1/2     -42.986888     2     4    core     -
          V      3  23   2  p  1/2     -36.111248
          V      3  23   2  p  3/2     -35.590956     6    10    core     -
          V      3  23   3  s  1/2      -3.933643     2    12    core     -
          V      3  23   3  p  1/2      -2.077462
          V      3  23   3  p  3/2      -2.016030     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204761     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050068     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489591     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459291
          Cr     4  24   3  p  3/2      -2.382582     6    18    core     -

          Al     5  13   1  s  1/2    -109.410846     2     2    core     -
          Al     5  13   2  s  1/2      -6.768306     2     4    core     -
          Al     5  13   2  p  1/2      -4.011590
          Al     5  13   2  p  3/2      -3.979237     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647167     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159801     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715428
          Ti     6  22   2  p  3/2     -31.292438     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391053     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705547
          Ti     6  22   3  p  3/2      -1.657286     6    18    core     -

          V      7  23   1  s  1/2    -392.054673     2     2    core     -
          V      7  23   2  s  1/2     -43.010591     2     4    core     -
          V      7  23   2  p  1/2     -36.134874
          V      7  23   2  p  3/2     -35.614584     6    10    core     -
          V      7  23   3  s  1/2      -3.953395     2    12    core     -
          V      7  23   3  p  1/2      -2.096130
          V      7  23   3  p  3/2      -2.034571     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219503     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063895     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752192
          Cr     8  24   2  p  3/2     -40.118592     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501917     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471026
          Cr     8  24   3  p  3/2      -2.394242     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823420      -345271.662    -0.997
   1   1s1/2  1/2  -1   2    -109.38821967       345271.672     0.997
                                                      0.010    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161593       -23337.717    -1.000
   1   2s1/2  1/2  -1   3      -6.75159988        23337.711     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96237905        -3544.025    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237276        -1181.919    -0.333
   1   2p1/2 -1/2   1   5      -3.99469022        -6004.860     0.332
   1   2p3/2  1/2  -2   3      -3.96236647         1180.765     0.334
   1   2p1/2  1/2   1   3      -3.99469652         6006.013    -0.334
   1   2p3/2  3/2  -2   3      -3.96236018         3544.026     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    -355.62263859     -1761355.470    -0.992
   2   1s1/2  1/2  -1   2    -355.62263450      1761355.488     0.992
                                                      0.018    -0.000

   2   2s1/2 -1/2  -1   8     -38.13332666      -154129.444    -0.999
   2   2s1/2  1/2  -1   3     -38.13316577       154130.305     0.999
                                                      0.860    -0.000

   2   2p3/2 -3/2  -2  10     -31.26615963       -25846.377    -0.998
   2   2p3/2 -1/2  -2   3     -31.26611678        -8617.677    -0.333
   2   2p1/2 -1/2   1   5     -31.68907483       -45065.952     0.332
   2   2p3/2  1/2  -2   3     -31.26607395         8613.292     0.333
   2   2p1/2  1/2   1   3     -31.68911684        45070.189    -0.332
   2   2p3/2  3/2  -2   2     -31.26603113        25846.523     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37074410       -21222.761    -1.000
   2   3s1/2  1/2  -1   3      -3.37027820        21222.600     1.000
                                                     -0.161     0.000

   2   3p3/2 -3/2  -2  14      -1.63871882        -2966.719    -1.000
   2   3p3/2 -1/2  -2   4      -1.63856498         -996.951    -0.325
   2   3p1/2 -1/2   1   5      -1.68651667        -5179.612     0.325
   2   3p3/2  1/2  -2   3      -1.63841212          981.068     0.342
   2   3p1/2  1/2   1   3      -1.68666982         5195.535    -0.342
   2   3p3/2  3/2  -2   3      -1.63826022         2966.676     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.712
                                      (S)             0.717
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000327

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03155990     -2023733.289    -0.991
   3   1s1/2  1/2  -1   2    -392.03155282      2023733.416     0.991
                                                      0.127    -0.000

   3   2s1/2 -1/2  -1   7     -42.98734079      -180155.543    -0.998
   3   2s1/2  1/2  -1   3     -42.98643614       180160.509     0.998
                                                      4.966    -0.000

   3   2p3/2 -3/2  -2   9     -35.59131205       -30275.696    -0.998
   3   2p3/2 -1/2  -2   3     -35.59107415       -10103.652    -0.332
   3   2p1/2 -1/2   1   5     -36.11113191       -53002.321     0.331
   3   2p3/2  1/2  -2   3     -35.59083646        10080.471     0.334
   3   2p1/2  1/2   1   3     -36.11136468        53024.651    -0.333
   3   2p3/2  3/2  -2   3     -35.59059898        30276.536     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93481913       -25389.430    -1.000
   3   3s1/2  1/2  -1   3      -3.93246773        25387.881     1.000
                                                     -1.549     0.000

   3   3p3/2 -3/2  -2  14      -2.01718005        -3599.560    -1.000
   3   3p3/2 -1/2  -2   4      -2.01639362        -1239.771    -0.299
   3   3p1/2 -1/2   1   5      -2.07709667        -6282.218     0.299
   3   3p3/2  1/2  -2   4      -2.01562711         1163.950     0.366
   3   3p1/2  1/2   1   4      -2.07786548         6358.394    -0.366
   3   3p3/2  3/2  -2   3      -2.01487907         3599.195     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.525
                                      (S)             3.545
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000688

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20477039     -2312159.389    -0.990
   4   1s1/2  1/2  -1   2    -430.20475217      2312159.767     0.990
                                                      0.378    -0.000

   4   2s1/2 -1/2  -1   7     -48.05118706      -209102.962    -0.998
   4   2s1/2  1/2  -1   3     -48.04894878       209115.392     0.998
                                                     12.430    -0.000

   4   2p3/2 -3/2  -2   9     -40.10557879       -35185.490    -0.998
   4   2p3/2 -1/2  -2   3     -40.10499246       -11756.208    -0.330
   4   2p1/2 -1/2   1   5     -40.73800860       -61856.813     0.329
   4   2p3/2  1/2  -2   3     -40.10440718        11701.707     0.335
   4   2p1/2  1/2   1   3     -40.73858099        61909.184    -0.334
   4   2p3/2  3/2  -2   3     -40.10382296        35187.589     0.998
                                                     -0.032    -0.000

   4   3s1/2 -1/2  -1  11      -4.49222173       -29942.706    -1.000
   4   3s1/2  1/2  -1   3      -4.48696038        29937.347     1.000
                                                     -5.359     0.000

   4   3p3/2 -3/2  -2  14      -2.38513997        -4285.059    -1.000
   4   3p3/2 -1/2  -2   4      -2.38335699        -1516.521    -0.272
   4   3p1/2 -1/2   1   5      -2.45851230        -7473.428     0.272
   4   3p3/2  1/2  -2   4      -2.38165517         1355.436     0.391
   4   3p1/2  1/2   1   4      -2.46022184         7635.720    -0.390
   4   3p3/2  3/2  -2   3      -2.38002434         4283.851     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.415
                                      (S)             7.449
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000610

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084281      -345275.144    -0.997
   5   1s1/2  1/2  -1   2    -109.41084856       345275.156     0.997
                                                      0.012    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830384       -23350.195    -1.000
   5   2s1/2  1/2  -1   2      -6.76830745        23350.211     1.000
                                                      0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923479        -3547.012    -1.000
   5   2p3/2 -1/2  -2   4      -3.97923600        -1182.227    -0.333
   5   2p1/2 -1/2   1   5      -4.01159028        -6010.562     0.333
   5   2p3/2  1/2  -2   3      -3.97923721         1182.449     0.333
   5   2p1/2  1/2   1   3      -4.01158906         6010.336    -0.333
   5   2p3/2  3/2  -2   2      -3.97923842         3547.015     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64717105     -1761353.804    -0.992
   6   1s1/2  1/2  -1   2    -355.64716243      1761353.842     0.992
                                                      0.038    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980748      -154128.782    -0.999
   6   2s1/2  1/2  -1   2     -38.15979524       154128.806     0.999
                                                      0.024    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244492       -25845.910    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244049        -8615.531    -0.333
   6   2p1/2 -1/2   1   5     -31.71542575       -45066.882     0.332
   6   2p3/2  1/2  -2   3     -31.29243605         8615.076     0.333
   6   2p1/2  1/2   1   3     -31.71543017        45067.335    -0.332
   6   2p3/2  3/2  -2   2     -31.29243162        25845.913     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107474       -21256.148    -1.000
   6   3s1/2  1/2  -1   3      -3.39103035        21256.216     1.000
                                                      0.068    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731125        -2974.421    -1.000
   6   3p3/2 -1/2  -2   3      -1.65729446         -992.348    -0.332
   6   3p1/2 -1/2   1   5      -1.70553841        -5200.015     0.332
   6   3p3/2  1/2  -2   3      -1.65727769          990.611     0.334
   6   3p1/2  1/2   1   3      -1.70555503         5201.724    -0.334
   6   3p3/2  3/2  -2   3      -1.65726093         2974.448     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000142

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05467529     -2023733.624    -0.991
   7   1s1/2  1/2  -1   2    -392.05467054      2023733.614     0.991
                                                     -0.009     0.000

   7   2s1/2 -1/2  -1   7     -43.01046215      -180158.832    -0.998
   7   2s1/2  1/2  -1   3     -43.01072079       180157.383     0.998
                                                     -1.449     0.000

   7   2p3/2 -3/2  -2   9     -35.61448342       -30276.108    -0.998
   7   2p3/2 -1/2  -2   3     -35.61455045       -10088.728    -0.333
   7   2p1/2 -1/2   1   5     -36.13490644       -53016.409     0.332
   7   2p3/2  1/2  -2   3     -35.61461750        10095.266     0.332
   7   2p1/2  1/2   1   3     -36.13484085        53010.121    -0.331
   7   2p3/2  3/2  -2   3     -35.61468456        30275.862     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95306430       -25413.674    -1.000
   7   3s1/2  1/2  -1   3      -3.95372652        25414.180     1.000
                                                      0.506    -0.000

   7   3p3/2 -3/2  -2  14      -2.03424914        -3605.474    -1.000
   7   3p3/2 -1/2  -2   4      -2.03446206        -1191.418    -0.342
   7   3p1/2 -1/2   1   5      -2.09623871        -6343.341     0.342
   7   3p3/2  1/2  -2   3      -2.03467646         1212.597     0.324
   7   3p1/2  1/2   1   3      -2.09602351         6322.036    -0.324
   7   3p3/2  3/2  -2   3      -2.03489238         3605.603     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.948
                                      (S)            -0.953
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000117

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21949095     -2312162.688    -0.990
   8   1s1/2  1/2  -1   2    -430.21951534      2312161.872     0.990
                                                     -0.816     0.000

   8   2s1/2 -1/2  -1   7     -48.06138650      -209124.386    -0.998
   8   2s1/2  1/2  -1   3     -48.06640274       209096.456     0.998
                                                    -27.930     0.000

   8   2p3/2 -3/2  -2   9     -40.11662785       -35189.213    -0.998
   8   2p3/2 -1/2  -2   4     -40.11793233       -11668.525    -0.338
   8   2p1/2 -1/2   1   5     -40.75283762       -61941.697     0.337
   8   2p3/2  1/2  -2   3     -40.11924207        11790.490     0.327
   8   2p1/2  1/2   1   3     -40.75155688        61824.521    -0.326
   8   2p3/2  3/2  -2   3     -40.12055712        35184.496     0.998
                                                      0.071     0.000

   8   3s1/2 -1/2  -1  11      -4.49603575       -29946.825    -1.000
   8   3s1/2  1/2  -1   3      -4.50779745        29958.988     1.000
                                                     12.163    -0.000

   8   3p3/2 -3/2  -2  14      -2.38852710        -4286.533    -1.000
   8   3p3/2 -1/2  -2   4      -2.39197693        -1286.768    -0.455
   8   3p1/2 -1/2   1   5      -2.47330018        -7712.144     0.455
   8   3p3/2  1/2  -2   4      -2.39574948         1649.136     0.192
   8   3p1/2  1/2   1   4      -2.46951011         7347.025    -0.191
   8   3p3/2  3/2  -2   3      -2.39995664         4289.284     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.511
                                      (S)           -16.583
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001103


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324659654
                  INT       -0.0324659654     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001213339
                  INT       -0.0001213339     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030203
                  INT        0.0000030203     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241523912
                  INT       -0.0241523912     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004074184
                  INT       -0.0004074184     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000721716
                  INT       -0.0000721716     RAT   1.0000000000
 IT   3  charge   DNS        0.0010576141
                  INT        0.0010576141     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025267859
                  INT       -0.0025267859     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000497823
                  INT        0.0000497823     RAT   1.0000000000
 IT   4  charge   DNS        0.0151795936
                  INT        0.0151795936     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027804538
                  INT       -0.0027804538     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000082082
                  INT       -0.0000082082     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329312375
                  INT       -0.0329312375     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001425366
                  INT       -0.0001425366     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000178
                  INT        0.0000000178     RAT   1.0000000005
 IT   6  charge   DNS       -0.0499924039
                  INT       -0.0499924039     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006202838
                  INT       -0.0006202838     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000134132
                  INT        0.0000134132     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435778658
                  INT       -0.0435778658     RAT   1.0000000000
 IT   7  spin     DNS        0.0000162314
                  INT        0.0000162314     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000497132
                  INT       -0.0000497132     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275888512
                  INT       -0.0275888512     RAT   1.0000000000
 IT   8  spin     DNS        0.0043108329
                  INT        0.0043108329     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002620016
                  INT       -0.0002620016     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999287937
 <SCF>:     TOTDOSEF    30.2936468759  TOTDOSEFX   30.2936468759

 <CHRDNS>:  TOTNOS       8.9999287937  DQ          -0.0000712063
 <CHRDNS>:  TOTDOS      30.2936468759  TOTDOSX     30.2936468759


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00007121 els.
 E_F CORRECTION      0.00000235
 NEW FERMI ENERGY    0.69921764


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0010  -0.0004  -0.00000  0.00000    -1.25 s      0.00
  p    1.5615   1.5347    0.0109  -0.0007   0.00039 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0213   0.0006  -0.00106 -0.00001    -0.01 cor    0.00
  f    0.3699   0.0596    0.0046   0.0005  -0.00025  0.00001   -0.01
 sum   3.5374   2.9681    0.0377  -0.0000  -0.00092 -0.00001    -1.27 v+c   -1.26
 E_band         1.28636984 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0004  -0.0003  -0.00000  0.00000    -1.75 s      0.72
  p    2.6635   0.6619   -0.0153  -0.0004   0.00011 -0.00003    -0.03 ns    -0.01
  d   17.3254   2.6044   -0.4879  -0.0074   0.02323 -0.00027    -0.04 cor    0.71
  f    0.3788   0.0666    0.0044   0.0004  -0.00018  0.00001   -0.01
 sum  20.5335   3.8965   -0.4983  -0.0077   0.02316 -0.00029    -1.82 v+c   -1.11
 E_band         2.21884622 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0006  -0.0007  -0.00000  0.00000    -3.74 s      3.54
  p    2.4774   0.7278   -0.0081  -0.0010   0.00019 -0.00002    -0.02 ns    -0.02
  d   17.8017   3.5920   -0.2565  -0.0361   0.00872  0.00052     0.27 cor    3.53
  f    0.3654   0.0633    0.0043   0.0004  -0.00019  0.00001   -0.01
 sum  20.8051   4.9896   -0.2596  -0.0374   0.00872  0.00051    -3.50 v+c    0.03
 E_band         2.86844847 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0007  -0.0010  -0.00000  0.00000    -6.02 s      7.45
  p    2.4103   0.7692   -0.0046  -0.0016   0.00021 -0.00002    -0.00 ns    -0.03
  d   16.2545   4.5988    0.1945  -0.0733  -0.01661  0.00065     0.55 cor    7.42
  f    0.3523   0.0605    0.0042   0.0004  -0.00019  0.00001   -0.01
 sum  19.1773   6.0683    0.1948  -0.0755  -0.01659  0.00064    -5.47 v+c    1.94
 E_band         3.50213983 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0046   0.0003  -0.00000 -0.00000     0.96 s      0.03
  p    1.4928   1.5392    0.0116  -0.0002  -0.00020  0.00001     0.00 ns    -0.00
  d    1.9197   0.3695   -0.0091  -0.0012   0.00082 -0.00000     0.01 cor    0.03
  f    0.3390   0.0626   -0.0014  -0.0004   0.00007 -0.00000    0.00
 sum   3.9906   3.0118    0.0057  -0.0015   0.00069  0.00000     0.98 v+c    1.00
 E_band         1.26499881 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0040  -0.0001  -0.00000  0.00000    -0.39 s      0.13
  p    2.0726   0.7246    0.0059  -0.0010  -0.00026  0.00001     0.02 ns    -0.00
  d   11.9368   2.5905    0.1794  -0.0015  -0.00806  0.00008     0.02 cor    0.13
  f    0.3700   0.0687   -0.0011  -0.0004   0.00007 -0.00000    0.00
 sum  14.5962   3.9358    0.1882  -0.0030  -0.00825  0.00008    -0.35 v+c   -0.22
 E_band         2.16202425 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0041   0.0000  -0.00000 -0.00000     0.49 s     -0.95
  p    1.9757   0.7830    0.0072  -0.0007  -0.00026  0.00001     0.01 ns     0.01
  d   16.8001   3.5852    0.3187   0.0111  -0.01044 -0.00032    -0.13 cor   -0.95
  f    0.3551   0.0657   -0.0012  -0.0004   0.00007 -0.00000    0.00
 sum  19.3501   5.0266    0.3287   0.0100  -0.01063 -0.00031     0.39 v+c   -0.56
 E_band         2.80467178 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0040   0.0016  -0.00000 -0.00000     9.55 s    -16.58
  p    1.9606   0.8148    0.0048   0.0016  -0.00022 -0.00001    -0.03 ns     0.07
  d   21.2438   4.6078    0.3888   0.1644   0.05542 -0.00229    -1.57 cor  -16.51
  f    0.3410   0.0627   -0.0009  -0.0003   0.00007 -0.00000    0.00
 sum  23.7705   6.1068    0.3966   0.1674   0.05527 -0.00230     7.96 v+c   -8.55
 E_band         3.45544025 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2936   9.0000             0.0114           -0.00034
 E_band         4.88408566 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968071811650915     
 <SCF>:   QEL    21.896523282044800     
 <SCF>:   QEL    22.989642871039820     
 <SCF>:   QEL    24.068262500255937     
 <SCF>:   QEL    13.011791881830550     
 <SCF>:   QEL    21.935763442423728     
 <SCF>:   QEL    23.026578753088806     
 <SCF>:   QEL    24.106791021584932     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96807  -0.03193  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89652  -0.10348   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06826   0.06826  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01179   0.01179  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424   0.00000    2   0.00714  -0.00500
       7   721  23  23.02658   0.02658   0.00000    2   0.00714  -0.00500
       8   721  24  24.10679   0.10679  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211380

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  4.7878D-05     B =  1.9239D-05
     rms-error for type  2:  V =  1.1425D-04     B =  4.4674D-05
     rms-error for type  3:  V =  2.9635D-05     B =  7.4572D-05
     rms-error for type  4:  V =  4.2740D-05     B =  1.6947D-04
     rms-error for type  5:  V =  9.7004D-05     B =  1.2456D-05
     rms-error for type  6:  V =  4.3322D-05     B =  7.3142D-05
     rms-error for type  7:  V =  2.5015D-05     B =  2.3667D-04
     rms-error for type  8:  V =  2.1258D-05     B =  2.3045D-04
     iter.  49     average:  V =  1.1425D-04     B =  2.3667D-04

     execution time for last iteration        13.729 sec


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


 *******************************************************************************
  49 ERR 0.114E-03 0.237E-03 EF  0.69922  0.00000 D  30.294 M   0.0114  -0.0003
     ETOT      -3090.30211380    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388231     2     2    core     -
          Al     1  13   2  s  1/2      -6.751607     2     4    core     -
          Al     1  13   2  p  1/2      -3.994692
          Al     1  13   2  p  3/2      -3.962369     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622649     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133251     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689101
          Ti     2  22   2  p  3/2     -31.266101     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370510     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686591
          Ti     2  22   3  p  3/2      -1.638488     6    18    core     -

          V      3  23   1  s  1/2    -392.031569     2     2    core     -
          V      3  23   2  s  1/2     -42.986893     2     4    core     -
          V      3  23   2  p  1/2     -36.111254
          V      3  23   2  p  3/2     -35.590961     6    10    core     -
          V      3  23   3  s  1/2      -3.933642     2    12    core     -
          V      3  23   3  p  1/2      -2.077461
          V      3  23   3  p  3/2      -2.016028     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204789     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050080     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738308
          Cr     4  24   2  p  3/2     -40.104715     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489591     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459291
          Cr     4  24   3  p  3/2      -2.382582     6    18    core     -

          Al     5  13   1  s  1/2    -109.410850     2     2    core     -
          Al     5  13   2  s  1/2      -6.768306     2     4    core     -
          Al     5  13   2  p  1/2      -4.011590
          Al     5  13   2  p  3/2      -3.979237     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647179     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159805     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391051     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705546
          Ti     6  22   3  p  3/2      -1.657285     6    18    core     -

          V      7  23   1  s  1/2    -392.054687     2     2    core     -
          V      7  23   2  s  1/2     -43.010596     2     4    core     -
          V      7  23   2  p  1/2     -36.134879
          V      7  23   2  p  3/2     -35.614590     6    10    core     -
          V      7  23   3  s  1/2      -3.953394     2    12    core     -
          V      7  23   3  p  1/2      -2.096129
          V      7  23   3  p  3/2      -2.034570     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219532     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063907     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752206
          Cr     8  24   2  p  3/2     -40.118607     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501916     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471026
          Cr     8  24   3  p  3/2      -2.394241     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823826      -345271.672    -0.997
   1   1s1/2  1/2  -1   2    -109.38822345       345271.682     0.997
                                                      0.010    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161519       -23337.716    -1.000
   1   2s1/2  1/2  -1   3      -6.75159881        23337.710     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96237826        -3544.025    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237183        -1181.932    -0.333
   1   2p1/2 -1/2   1   5      -3.99468917        -6004.848     0.332
   1   2p3/2  1/2  -2   3      -3.96236540         1180.753     0.334
   1   2p1/2  1/2   1   3      -3.99469559         6006.026    -0.334
   1   2p3/2  3/2  -2   3      -3.96235898         3544.026     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    -355.62265091     -1761355.482    -0.992
   2   1s1/2  1/2  -1   2    -355.62264683      1761355.499     0.992
                                                      0.018    -0.000

   2   2s1/2 -1/2  -1   8     -38.13333021      -154129.466    -0.999
   2   2s1/2  1/2  -1   3     -38.13317086       154130.317     0.999
                                                      0.852    -0.000

   2   2p3/2 -3/2  -2  10     -31.26616421       -25846.382    -0.998
   2   2p3/2 -1/2  -2   3     -31.26612178        -8617.657    -0.333
   2   2p1/2 -1/2   1   5     -31.68908029       -45065.979     0.332
   2   2p3/2  1/2  -2   3     -31.26607936         8613.314     0.333
   2   2p1/2  1/2   1   3     -31.68912191        45070.175    -0.332
   2   2p3/2  3/2  -2   2     -31.26603694        25846.526     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37074054       -21222.763    -1.000
   2   3s1/2  1/2  -1   3      -3.37027932        21222.602     1.000
                                                     -0.161     0.000

   2   3p3/2 -3/2  -2  14      -1.63871530        -2966.719    -1.000
   2   3p3/2 -1/2  -2   4      -1.63856304         -996.868    -0.325
   2   3p1/2 -1/2   1   5      -1.68651625        -5179.695     0.325
   2   3p3/2  1/2  -2   3      -1.63841173          981.146     0.342
   2   3p1/2  1/2   1   3      -1.68666784         5195.456    -0.341
   2   3p3/2  3/2  -2   3      -1.63826137         2966.676     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.703
                                      (S)             0.709
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000323

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03157241     -2023733.301    -0.991
   3   1s1/2  1/2  -1   2    -392.03156531      2023733.427     0.991
                                                      0.127    -0.000

   3   2s1/2 -1/2  -1   7     -42.98734357      -180155.572    -0.998
   3   2s1/2  1/2  -1   3     -42.98644304       180160.515     0.998
                                                      4.943    -0.000

   3   2p3/2 -3/2  -2   9     -35.59131615       -30275.702    -0.998
   3   2p3/2 -1/2  -2   3     -35.59107933       -10103.601    -0.332
   3   2p1/2 -1/2   1   5     -36.11113823       -53002.379     0.331
   3   2p3/2  1/2  -2   3     -35.59084272        10080.525     0.334
   3   2p1/2  1/2   1   3     -36.11136994        53024.607    -0.333
   3   2p3/2  3/2  -2   3     -35.59060632        30276.538     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93481245       -25389.428    -1.000
   3   3s1/2  1/2  -1   3      -3.93247179        25387.887     1.000
                                                     -1.541     0.000

   3   3p3/2 -3/2  -2  14      -2.01717355        -3599.559    -1.000
   3   3p3/2 -1/2  -2   4      -2.01639079        -1239.579    -0.299
   3   3p1/2 -1/2   1   5      -2.07709700        -6282.411     0.299
   3   3p3/2  1/2  -2   4      -2.01562777         1164.105     0.366
   3   3p1/2  1/2   1   4      -2.07786231         6358.239    -0.366
   3   3p3/2  3/2  -2   3      -2.01488307         3599.196     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.509
                                      (S)             3.529
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000685

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20479831     -2312159.411    -0.990
   4   1s1/2  1/2  -1   2    -430.20478012      2312159.786     0.990
                                                      0.375    -0.000

   4   2s1/2 -1/2  -1   7     -48.05119138      -209103.046    -0.998
   4   2s1/2  1/2  -1   3     -48.04896880       209115.387     0.998
                                                     12.342    -0.000

   4   2p3/2 -3/2  -2   9     -40.10558681       -35185.506    -0.998
   4   2p3/2 -1/2  -2   3     -40.10500459       -11756.019    -0.330
   4   2p1/2 -1/2   1   5     -40.73802492       -61857.012     0.329
   4   2p3/2  1/2  -2   3     -40.10442341        11701.899     0.335
   4   2p1/2  1/2   1   3     -40.73859331        61909.017    -0.334
   4   2p3/2  3/2  -2   3     -40.10384327        35187.590     0.998
                                                     -0.031    -0.000

   4   3s1/2 -1/2  -1  11      -4.49220318       -29942.688    -1.000
   4   3s1/2  1/2  -1   3      -4.48697795        29937.376     1.000
                                                     -5.312     0.000

   4   3p3/2 -3/2  -2  14      -2.38512214        -4285.055    -1.000
   4   3p3/2 -1/2  -2   4      -2.38335184        -1515.865    -0.272
   4   3p1/2 -1/2   1   5      -2.45851668        -7474.092     0.272
   4   3p3/2  1/2  -2   4      -2.38166156         1355.881     0.390
   4   3p1/2  1/2   1   4      -2.46021461         7635.271    -0.390
   4   3p3/2  3/2  -2   3      -2.38004135         4283.858     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.371
                                      (S)             7.404
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000607

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084705      -345275.154    -0.997
   5   1s1/2  1/2  -1   2    -109.41085249       345275.166     0.997
                                                      0.012    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830460       -23350.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76830787        23350.208     1.000
                                                      0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923540        -3547.012    -1.000
   5   2p3/2 -1/2  -2   4      -3.97923647        -1182.240    -0.333
   5   2p1/2 -1/2   1   5      -4.01159061        -6010.548     0.333
   5   2p3/2  1/2  -2   3      -3.97923754         1182.436     0.333
   5   2p1/2  1/2   1   3      -4.01158953         6010.349    -0.333
   5   2p3/2  3/2  -2   2      -3.97923860         3547.015     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64718292     -1761353.818    -0.992
   6   1s1/2  1/2  -1   2    -355.64717437      1761353.856     0.992
                                                      0.038    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981229      -154128.790    -0.999
   6   2s1/2  1/2  -1   2     -38.15979675       154128.832     0.999
                                                      0.043    -0.000

   6   2p3/2 -3/2  -2  10     -31.29245029       -25845.912    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244500        -8615.577    -0.333
   6   2p1/2 -1/2   1   5     -31.71542948       -45066.846     0.332
   6   2p3/2  1/2  -2   3     -31.29243970         8615.033     0.333
   6   2p1/2  1/2   1   3     -31.71543475        45067.384    -0.332
   6   2p3/2  3/2  -2   2     -31.29243441        25845.918     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107857       -21256.147    -1.000
   6   3s1/2  1/2  -1   3      -3.39102439        21256.212     1.000
                                                      0.065    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731513        -2974.420    -1.000
   6   3p3/2 -1/2  -2   3      -1.65729512         -992.516    -0.332
   6   3p1/2 -1/2   1   5      -1.70553584        -5199.846     0.332
   6   3p3/2  1/2  -2   3      -1.65727513          990.444     0.334
   6   3p1/2  1/2   1   3      -1.70555569         5201.890    -0.334
   6   3p3/2  3/2  -2   3      -1.65725515         2974.447     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000148

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05468909     -2023733.639    -0.991
   7   1s1/2  1/2  -1   2    -392.05468424      2023733.627     0.991
                                                     -0.011     0.000

   7   2s1/2 -1/2  -1   7     -43.01045953      -180158.893    -0.998
   7   2s1/2  1/2  -1   3     -43.01073289       180157.361     0.998
                                                     -1.532     0.000

   7   2p3/2 -3/2  -2   9     -35.61448341       -30276.120    -0.998
   7   2p3/2 -1/2  -2   3     -35.61455428       -10088.543    -0.333
   7   2p1/2 -1/2   1   5     -36.13491415       -53016.596     0.332
   7   2p3/2  1/2  -2   3     -35.61462516        10095.455     0.332
   7   2p1/2  1/2   1   3     -36.13484480        53009.948    -0.331
   7   2p3/2  3/2  -2   3     -35.61469606        30275.859     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95304414       -25413.659    -1.000
   7   3s1/2  1/2  -1   3      -3.95374443        25414.194     1.000
                                                      0.534    -0.000

   7   3p3/2 -3/2  -2  14      -2.03422954        -3605.471    -1.000
   7   3p3/2 -1/2  -2   4      -2.03445467        -1190.825    -0.343
   7   3p1/2 -1/2   1   5      -2.09624408        -6343.937     0.343
   7   3p3/2  1/2  -2   3      -2.03468146         1213.228     0.323
   7   3p1/2  1/2   1   3      -2.09601645         6321.401    -0.323
   7   3p3/2  3/2  -2   3      -2.03490994         3605.606     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.003
                                      (S)            -1.008
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21952009     -2312162.710    -0.990
   8   1s1/2  1/2  -1   2    -430.21954435      2312161.895     0.990
                                                     -0.814     0.000

   8   2s1/2 -1/2  -1   7     -48.06140521      -209124.391    -0.998
   8   2s1/2  1/2  -1   3     -48.06640801       209096.535     0.998
                                                    -27.856     0.000

   8   2p3/2 -3/2  -2   9     -40.11664724       -35189.216    -0.998
   8   2p3/2 -1/2  -2   4     -40.11794823       -11668.689    -0.338
   8   2p1/2 -1/2   1   5     -40.75285017       -61941.558     0.337
   8   2p3/2  1/2  -2   3     -40.11925446        11790.326     0.327
   8   2p1/2  1/2   1   3     -40.75157287        61824.697    -0.326
   8   2p3/2  3/2  -2   3     -40.12056597        35184.511     0.998
                                                      0.071     0.000

   8   3s1/2 -1/2  -1  11      -4.49605132       -29946.839    -1.000
   8   3s1/2  1/2  -1   3      -4.50778098        29958.977     1.000
                                                     12.138    -0.000

   8   3p3/2 -3/2  -2  14      -2.38854251        -4286.536    -1.000
   8   3p3/2 -1/2  -2   4      -2.39198380        -1287.064    -0.455
   8   3p1/2 -1/2   1   5      -2.47329274        -7711.845     0.455
   8   3p3/2  1/2  -2   4      -2.39574619         1648.421     0.192
   8   3p1/2  1/2   1   4      -2.46951286         7347.744    -0.192
   8   3p3/2  3/2  -2   3      -2.39994067         4289.281     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.460
                                      (S)           -16.532
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001099


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324663827
                  INT       -0.0324663827     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001216666
                  INT       -0.0001216666     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030304
                  INT        0.0000030304     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241499651
                  INT       -0.0241499651     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004034246
                  INT       -0.0004034246     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000723814
                  INT       -0.0000723814     RAT   1.0000000000
 IT   3  charge   DNS        0.0010581942
                  INT        0.0010581942     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025200447
                  INT       -0.0025200447     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000494077
                  INT        0.0000494077     RAT   1.0000000000
 IT   4  charge   DNS        0.0151790798
                  INT        0.0151790798     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027751242
                  INT       -0.0027751242     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000081842
                  INT       -0.0000081842     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329314217
                  INT       -0.0329314217     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001424481
                  INT       -0.0001424481     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000139
                  INT        0.0000000139     RAT   0.9999999979
 IT   6  charge   DNS       -0.0499927864
                  INT       -0.0499927864     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006216985
                  INT       -0.0006216985     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000133841
                  INT        0.0000133841     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435787510
                  INT       -0.0435787510     RAT   1.0000000000
 IT   7  spin     DNS        0.0000184302
                  INT        0.0000184302     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000501704
                  INT       -0.0000501704     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275911537
                  INT       -0.0275911537     RAT   1.0000000000
 IT   8  spin     DNS        0.0042922500
                  INT        0.0042922500     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002614526
                  INT       -0.0002614526     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999804059
 <SCF>:     TOTDOSEF    30.2929780007  TOTDOSEFX   30.2929780007

 <CHRDNS>:  TOTNOS       8.9999804059  DQ          -0.0000195941
 <CHRDNS>:  TOTDOS      30.2929780007  TOTDOSX     30.2929780007


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001959 els.
 E_F CORRECTION      0.00000065
 NEW FERMI ENERGY    0.69921829


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0010  -0.0004  -0.00000  0.00000    -1.26 s      0.00
  p    1.5615   1.5347    0.0108  -0.0007   0.00039 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0212   0.0006  -0.00106 -0.00001    -0.01 cor    0.00
  f    0.3699   0.0596    0.0046   0.0005  -0.00024  0.00001   -0.01
 sum   3.5373   2.9681    0.0375  -0.0000  -0.00092 -0.00001    -1.27 v+c   -1.27
 E_band         1.28637107 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0004  -0.0003  -0.00000  0.00000    -1.75 s      0.71
  p    2.6634   0.6619   -0.0154  -0.0004   0.00011 -0.00003    -0.03 ns    -0.01
  d   17.3249   2.6044   -0.4872  -0.0073   0.02317 -0.00027    -0.04 cor    0.70
  f    0.3788   0.0666    0.0044   0.0004  -0.00018  0.00001   -0.01
 sum  20.5330   3.8965   -0.4978  -0.0076   0.02310 -0.00029    -1.82 v+c   -1.12
 E_band         2.21884832 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0006  -0.0007  -0.00000  0.00000    -3.73 s      3.53
  p    2.4772   0.7278   -0.0082  -0.0010   0.00019 -0.00002    -0.02 ns    -0.02
  d   17.8011   3.5920   -0.2568  -0.0360   0.00874  0.00052     0.27 cor    3.51
  f    0.3654   0.0633    0.0043   0.0004  -0.00019  0.00001   -0.01
 sum  20.8043   4.9896   -0.2601  -0.0372   0.00875  0.00050    -3.49 v+c    0.02
 E_band         2.86844796 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0007  -0.0010  -0.00000  0.00000    -6.00 s      7.40
  p    2.4102   0.7692   -0.0048  -0.0016   0.00021 -0.00002    -0.00 ns    -0.03
  d   16.2539   4.5988    0.1923  -0.0729  -0.01647  0.00064     0.55 cor    7.37
  f    0.3523   0.0605    0.0042   0.0004  -0.00019  0.00001   -0.01
 sum  19.1765   6.0683    0.1924  -0.0751  -0.01644  0.00063    -5.46 v+c    1.91
 E_band         3.50214817 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0045   0.0003  -0.00000 -0.00000     0.95 s      0.03
  p    1.4927   1.5392    0.0115  -0.0002  -0.00020  0.00001     0.00 ns    -0.00
  d    1.9196   0.3695   -0.0091  -0.0012   0.00081 -0.00000     0.01 cor    0.03
  f    0.3390   0.0626   -0.0014  -0.0004   0.00007 -0.00000    0.00
 sum   3.9905   3.0118    0.0055  -0.0015   0.00068  0.00000     0.96 v+c    0.99
 E_band         1.26500019 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0040  -0.0001  -0.00000  0.00000    -0.41 s      0.15
  p    2.0725   0.7246    0.0058  -0.0010  -0.00026  0.00001     0.02 ns    -0.00
  d   11.9365   2.5905    0.1783  -0.0015  -0.00803  0.00008     0.02 cor    0.14
  f    0.3700   0.0687   -0.0011  -0.0004   0.00007 -0.00000    0.00
 sum  14.5959   3.9358    0.1869  -0.0031  -0.00822  0.00008    -0.36 v+c   -0.22
 E_band         2.16202567 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0041   0.0000  -0.00000 -0.00000     0.52 s     -1.01
  p    1.9756   0.7830    0.0070  -0.0007  -0.00026  0.00001     0.01 ns     0.01
  d   16.7999   3.5852    0.3182   0.0114  -0.01037 -0.00033    -0.13 cor   -1.00
  f    0.3551   0.0657   -0.0012  -0.0004   0.00007 -0.00000    0.00
 sum  19.3498   5.0266    0.3281   0.0104  -0.01057 -0.00032     0.41 v+c   -0.59
 E_band         2.80467276 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0040   0.0016  -0.00000 -0.00000     9.51 s    -16.53
  p    1.9605   0.8148    0.0046   0.0016  -0.00021 -0.00001    -0.03 ns     0.07
  d   21.2440   4.6078    0.3880   0.1639   0.05523 -0.00228    -1.57 cor  -16.46
  f    0.3410   0.0627   -0.0010  -0.0003   0.00007 -0.00000    0.00
 sum  23.7705   6.1068    0.3956   0.1669   0.05508 -0.00230     7.92 v+c   -8.54
 E_band         3.45544713 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2930   9.0000             0.0114           -0.00035
 E_band         4.88409106 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968069524627047     
 <SCF>:   QEL    21.896523365874316     
 <SCF>:   QEL    22.989637938144167     
 <SCF>:   QEL    24.068271197076864     
 <SCF>:   QEL    13.011789228327794     
 <SCF>:   QEL    21.935762335973902     
 <SCF>:   QEL    23.026575850642665     
 <SCF>:   QEL    24.106796037460349     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96807  -0.03193   0.00000    1  -0.00714   0.00500
       2   721  22  21.89652  -0.10348  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01179   0.01179  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424   0.00000    2   0.00714  -0.00500
       7   721  23  23.02658   0.02658   0.00000    2   0.00714  -0.00500
       8   721  24  24.10680   0.10680  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211382

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  3.0449D-05     B =  1.1614D-05
     rms-error for type  2:  V =  1.1407D-04     B =  2.8585D-05
     rms-error for type  3:  V =  8.6412D-05     B =  6.3409D-05
     rms-error for type  4:  V =  9.0344D-05     B =  1.6877D-04
     rms-error for type  5:  V =  5.4872D-05     B =  1.0452D-05
     rms-error for type  6:  V =  5.6970D-05     B =  5.2218D-05
     rms-error for type  7:  V =  2.6389D-05     B =  1.8931D-04
     rms-error for type  8:  V =  7.5997D-05     B =  2.2058D-04
     iter.  50     average:  V =  1.1407D-04     B =  2.2058D-04

     execution time for last iteration        13.675 sec


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


 *******************************************************************************
  50 ERR 0.114E-03 0.221E-03 EF  0.69922  0.00000 D  30.293 M   0.0114  -0.0003
     ETOT      -3090.30211382    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388230     2     2    core     -
          Al     1  13   2  s  1/2      -6.751607     2     4    core     -
          Al     1  13   2  p  1/2      -3.994693
          Al     1  13   2  p  3/2      -3.962369     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622647     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133251     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689101
          Ti     2  22   2  p  3/2     -31.266100     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370511     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686592
          Ti     2  22   3  p  3/2      -1.638489     6    18    core     -

          V      3  23   1  s  1/2    -392.031568     2     2    core     -
          V      3  23   2  s  1/2     -42.986894     2     4    core     -
          V      3  23   2  p  1/2     -36.111254
          V      3  23   2  p  3/2     -35.590961     6    10    core     -
          V      3  23   3  s  1/2      -3.933643     2    12    core     -
          V      3  23   3  p  1/2      -2.077461
          V      3  23   3  p  3/2      -2.016029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204785     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050079     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738307
          Cr     4  24   2  p  3/2     -40.104714     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489591     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459291
          Cr     4  24   3  p  3/2      -2.382582     6    18    core     -

          Al     5  13   1  s  1/2    -109.410849     2     2    core     -
          Al     5  13   2  s  1/2      -6.768306     2     4    core     -
          Al     5  13   2  p  1/2      -4.011590
          Al     5  13   2  p  3/2      -3.979237     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647178     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159805     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715433
          Ti     6  22   2  p  3/2     -31.292443     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391052     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705547
          Ti     6  22   3  p  3/2      -1.657286     6    18    core     -

          V      7  23   1  s  1/2    -392.054685     2     2    core     -
          V      7  23   2  s  1/2     -43.010596     2     4    core     -
          V      7  23   2  p  1/2     -36.134880
          V      7  23   2  p  3/2     -35.614590     6    10    core     -
          V      7  23   3  s  1/2      -3.953395     2    12    core     -
          V      7  23   3  p  1/2      -2.096129
          V      7  23   3  p  3/2      -2.034571     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219529     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063906     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752205
          Cr     8  24   2  p  3/2     -40.118606     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501917     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471027
          Cr     8  24   3  p  3/2      -2.394242     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823782      -345271.671    -0.997
   1   1s1/2  1/2  -1   2    -109.38822304       345271.681     0.997
                                                      0.010    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161542       -23337.716    -1.000
   1   2s1/2  1/2  -1   3      -6.75159906        23337.710     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96237850        -3544.025    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237208        -1181.931    -0.333
   1   2p1/2 -1/2   1   5      -3.99468942        -6004.849     0.332
   1   2p3/2  1/2  -2   3      -3.96236566         1180.754     0.334
   1   2p1/2  1/2   1   3      -3.99469584         6006.025    -0.334
   1   2p3/2  3/2  -2   3      -3.96235924         3544.026     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    -355.62264932     -1761355.479    -0.992
   2   1s1/2  1/2  -1   2    -355.62264524      1761355.497     0.992
                                                      0.018    -0.000

   2   2s1/2 -1/2  -1   8     -38.13333021      -154129.463    -0.999
   2   2s1/2  1/2  -1   3     -38.13317082       154130.314     0.999
                                                      0.852    -0.000

   2   2p3/2 -3/2  -2  10     -31.26616403       -25846.381    -0.998
   2   2p3/2 -1/2  -2   3     -31.26612159        -8617.657    -0.333
   2   2p1/2 -1/2   1   5     -31.68908008       -45065.977     0.332
   2   2p3/2  1/2  -2   3     -31.26607916         8613.314     0.333
   2   2p1/2  1/2   1   3     -31.68912171        45070.175    -0.332
   2   2p3/2  3/2  -2   2     -31.26603674        25846.526     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37074132       -21222.763    -1.000
   2   3s1/2  1/2  -1   3      -3.37027999        21222.603     1.000
                                                     -0.161     0.000

   2   3p3/2 -3/2  -2  14      -1.63871605        -2966.719    -1.000
   2   3p3/2 -1/2  -2   4      -1.63856374         -996.870    -0.325
   2   3p1/2 -1/2   1   5      -1.68651692        -5179.694     0.325
   2   3p3/2  1/2  -2   3      -1.63841240          981.144     0.342
   2   3p1/2  1/2   1   3      -1.68666855         5195.459    -0.341
   2   3p3/2  3/2  -2   3      -1.63826200         2966.676     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.704
                                      (S)             0.709
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000323

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03157118     -2023733.299    -0.991
   3   1s1/2  1/2  -1   2    -392.03156408      2023733.425     0.991
                                                      0.127    -0.000

   3   2s1/2 -1/2  -1   7     -42.98734382      -180155.569    -0.998
   3   2s1/2  1/2  -1   3     -42.98644329       180160.512     0.998
                                                      4.943    -0.000

   3   2p3/2 -3/2  -2   9     -35.59131623       -30275.701    -0.998
   3   2p3/2 -1/2  -2   3     -35.59107941       -10103.601    -0.332
   3   2p1/2 -1/2   1   5     -36.11113830       -53002.378     0.331
   3   2p3/2  1/2  -2   3     -35.59084280        10080.525     0.334
   3   2p1/2  1/2   1   3     -36.11137001        53024.606    -0.333
   3   2p3/2  3/2  -2   3     -35.59060640        30276.537     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93481336       -25389.429    -1.000
   3   3s1/2  1/2  -1   3      -3.93247269        25387.888     1.000
                                                     -1.541     0.000

   3   3p3/2 -3/2  -2  14      -2.01717441        -3599.559    -1.000
   3   3p3/2 -1/2  -2   4      -2.01639165        -1239.579    -0.299
   3   3p1/2 -1/2   1   5      -2.07709785        -6282.411     0.299
   3   3p3/2  1/2  -2   4      -2.01562862         1164.105     0.366
   3   3p1/2  1/2   1   4      -2.07786317         6358.240    -0.366
   3   3p3/2  3/2  -2   3      -2.01488391         3599.197     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.509
                                      (S)             3.529
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000685

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20479412     -2312159.407    -0.990
   4   1s1/2  1/2  -1   2    -430.20477594      2312159.782     0.990
                                                      0.375    -0.000

   4   2s1/2 -1/2  -1   7     -48.05119018      -209103.039    -0.998
   4   2s1/2  1/2  -1   3     -48.04896769       209115.380     0.998
                                                     12.341    -0.000

   4   2p3/2 -3/2  -2   9     -40.10558526       -35185.505    -0.998
   4   2p3/2 -1/2  -2   3     -40.10500306       -11756.017    -0.330
   4   2p1/2 -1/2   1   5     -40.73802338       -61857.010     0.329
   4   2p3/2  1/2  -2   3     -40.10442190        11701.899     0.335
   4   2p1/2  1/2   1   3     -40.73859175        61909.013    -0.334
   4   2p3/2  3/2  -2   3     -40.10384179        35187.588     0.998
                                                     -0.031    -0.000

   4   3s1/2 -1/2  -1  11      -4.49220362       -29942.689    -1.000
   4   3s1/2  1/2  -1   3      -4.48697865        29937.376     1.000
                                                     -5.313     0.000

   4   3p3/2 -3/2  -2  14      -2.38512252        -4285.055    -1.000
   4   3p3/2 -1/2  -2   4      -2.38335232        -1515.860    -0.272
   4   3p1/2 -1/2   1   5      -2.45851723        -7474.097     0.272
   4   3p3/2  1/2  -2   4      -2.38166212         1355.884     0.390
   4   3p1/2  1/2   1   4      -2.46021507         7635.268    -0.390
   4   3p3/2  3/2  -2   3      -2.38004200         4283.858     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.370
                                      (S)             7.403
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000606

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084652      -345275.153    -0.997
   5   1s1/2  1/2  -1   2    -109.41085198       345275.165     0.997
                                                      0.012    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830443       -23350.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76830772        23350.209     1.000
                                                      0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923526        -3547.012    -1.000
   5   2p3/2 -1/2  -2   4      -3.97923634        -1182.239    -0.333
   5   2p1/2 -1/2   1   5      -4.01159049        -6010.549     0.333
   5   2p3/2  1/2  -2   3      -3.97923742         1182.437     0.333
   5   2p1/2  1/2   1   3      -4.01158940         6010.348    -0.333
   5   2p3/2  3/2  -2   2      -3.97923849         3547.015     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64718198     -1761353.816    -0.992
   6   1s1/2  1/2  -1   2    -355.64717342      1761353.854     0.992
                                                      0.038    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981282      -154128.787    -0.999
   6   2s1/2  1/2  -1   2     -38.15979739       154128.829     0.999
                                                      0.042    -0.000

   6   2p3/2 -3/2  -2  10     -31.29245068       -25845.911    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244541        -8615.575    -0.333
   6   2p1/2 -1/2   1   5     -31.71542991       -45066.847     0.332
   6   2p3/2  1/2  -2   3     -31.29244015         8615.035     0.333
   6   2p1/2  1/2   1   3     -31.71543515        45067.381    -0.332
   6   2p3/2  3/2  -2   2     -31.29243489        25845.917     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107934       -21256.149    -1.000
   6   3s1/2  1/2  -1   3      -3.39102549        21256.214     1.000
                                                      0.065    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731584        -2974.421    -1.000
   6   3p3/2 -1/2  -2   3      -1.65729594         -992.510    -0.332
   6   3p1/2 -1/2   1   5      -1.70553677        -5199.852     0.332
   6   3p3/2  1/2  -2   3      -1.65727605          990.449     0.334
   6   3p1/2  1/2   1   3      -1.70555652         5201.885    -0.334
   6   3p3/2  3/2  -2   3      -1.65725618         2974.447     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.144
                                      (S)             0.145
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000148

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05468773     -2023733.636    -0.991
   7   1s1/2  1/2  -1   2    -392.05468289      2023733.625     0.991
                                                     -0.011     0.000

   7   2s1/2 -1/2  -1   7     -43.01045995      -180158.889    -0.998
   7   2s1/2  1/2  -1   3     -43.01073300       180157.359     0.998
                                                     -1.530     0.000

   7   2p3/2 -3/2  -2   9     -35.61448362       -30276.119    -0.998
   7   2p3/2 -1/2  -2   3     -35.61455440       -10088.546    -0.333
   7   2p1/2 -1/2   1   5     -36.13491419       -53016.591     0.332
   7   2p3/2  1/2  -2   3     -35.61462521        10095.450     0.332
   7   2p1/2  1/2   1   3     -36.13484492        53009.950    -0.331
   7   2p3/2  3/2  -2   3     -35.61469604        30275.859     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95304538       -25413.661    -1.000
   7   3s1/2  1/2  -1   3      -3.95374490        25414.195     1.000
                                                      0.534    -0.000

   7   3p3/2 -3/2  -2  14      -2.03423071        -3605.471    -1.000
   7   3p3/2 -1/2  -2   4      -2.03445559        -1190.837    -0.343
   7   3p1/2 -1/2   1   5      -2.09624475        -6343.925     0.343
   7   3p3/2  1/2  -2   3      -2.03468213         1213.215     0.323
   7   3p1/2  1/2   1   3      -2.09601737         6321.415    -0.323
   7   3p3/2  3/2  -2   3      -2.03491036         3605.606     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.002
                                      (S)            -1.007
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21951640     -2312162.705    -0.990
   8   1s1/2  1/2  -1   2    -430.21954066      2312161.891     0.990
                                                     -0.814     0.000

   8   2s1/2 -1/2  -1   7     -48.06140510      -209124.381    -0.998
   8   2s1/2  1/2  -1   3     -48.06640701       209096.530     0.998
                                                    -27.851     0.000

   8   2p3/2 -3/2  -2   9     -40.11664666       -35189.214    -0.998
   8   2p3/2 -1/2  -2   4     -40.11794742       -11668.699    -0.338
   8   2p1/2 -1/2   1   5     -40.75284910       -61941.546     0.337
   8   2p3/2  1/2  -2   3     -40.11925342        11790.315     0.327
   8   2p1/2  1/2   1   3     -40.75157202        61824.705    -0.326
   8   2p3/2  3/2  -2   3     -40.12056469        35184.510     0.998
                                                      0.071     0.000

   8   3s1/2 -1/2  -1  11      -4.49605316       -29946.843    -1.000
   8   3s1/2  1/2  -1   3      -4.50778077        29958.978     1.000
                                                     12.135    -0.000

   8   3p3/2 -3/2  -2  14      -2.38854421        -4286.537    -1.000
   8   3p3/2 -1/2  -2   4      -2.39198496        -1287.083    -0.455
   8   3p1/2 -1/2   1   5      -2.47329301        -7711.827     0.455
   8   3p3/2  1/2  -2   4      -2.39574672         1648.377     0.192
   8   3p1/2  1/2   1   4      -2.46951378         7347.790    -0.192
   8   3p3/2  3/2  -2   3      -2.39994040         4289.281     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.458
                                      (S)           -16.530
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001099


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324666065
                  INT       -0.0324666065     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001216352
                  INT       -0.0001216352     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030297
                  INT        0.0000030297     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241485021
                  INT       -0.0241485021     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004035662
                  INT       -0.0004035662     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000723539
                  INT       -0.0000723539     RAT   1.0000000000
 IT   3  charge   DNS        0.0010586597
                  INT        0.0010586597     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025197650
                  INT       -0.0025197650     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000494100
                  INT        0.0000494100     RAT   1.0000000000
 IT   4  charge   DNS        0.0151784020
                  INT        0.0151784020     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027746642
                  INT       -0.0027746642     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000081815
                  INT       -0.0000081815     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329315100
                  INT       -0.0329315100     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001424289
                  INT       -0.0001424289     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000139
                  INT        0.0000000139     RAT   0.9999999996
 IT   6  charge   DNS       -0.0499930449
                  INT       -0.0499930449     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006215460
                  INT       -0.0006215460     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000133800
                  INT        0.0000133800     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435793247
                  INT       -0.0435793247     RAT   1.0000000000
 IT   7  spin     DNS        0.0000184264
                  INT        0.0000184264     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000501571
                  INT       -0.0000501571     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275920481
                  INT       -0.0275920481     RAT   1.0000000000
 IT   8  spin     DNS        0.0042917444
                  INT        0.0042917444     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002614157
                  INT       -0.0002614157     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000142229
 <SCF>:     TOTDOSEF    30.2926255951  TOTDOSEFX   30.2926255951

 <CHRDNS>:  TOTNOS       9.0000142229  DQ           0.0000142229
 <CHRDNS>:  TOTDOS      30.2926255951  TOTDOSX     30.2926255951


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001422 els.
 E_F CORRECTION     -0.00000047
 NEW FERMI ENERGY    0.69921782


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0010  -0.0004  -0.00000  0.00000    -1.26 s      0.00
  p    1.5614   1.5347    0.0108  -0.0007   0.00039 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0212   0.0006  -0.00106 -0.00001    -0.01 cor    0.00
  f    0.3699   0.0596    0.0046   0.0005  -0.00024  0.00001   -0.01
 sum   3.5372   2.9681    0.0375  -0.0000  -0.00092 -0.00001    -1.27 v+c   -1.27
 E_band         1.28636953 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0004  -0.0003  -0.00000  0.00000    -1.75 s      0.71
  p    2.6634   0.6619   -0.0154  -0.0004   0.00011 -0.00003    -0.03 ns    -0.01
  d   17.3247   2.6044   -0.4871  -0.0073   0.02316 -0.00027    -0.04 cor    0.70
  f    0.3788   0.0666    0.0044   0.0004  -0.00018  0.00001   -0.01
 sum  20.5327   3.8965   -0.4978  -0.0076   0.02310 -0.00029    -1.82 v+c   -1.12
 E_band         2.21884734 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0006  -0.0007  -0.00000  0.00000    -3.73 s      3.53
  p    2.4772   0.7278   -0.0082  -0.0010   0.00019 -0.00002    -0.02 ns    -0.02
  d   17.8007   3.5920   -0.2567  -0.0360   0.00874  0.00052     0.27 cor    3.51
  f    0.3654   0.0633    0.0043   0.0004  -0.00019  0.00001   -0.01
 sum  20.8039   4.9896   -0.2601  -0.0372   0.00874  0.00051    -3.49 v+c    0.02
 E_band         2.86844781 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0007  -0.0010  -0.00000  0.00000    -6.00 s      7.40
  p    2.4101   0.7692   -0.0048  -0.0016   0.00021 -0.00002    -0.00 ns    -0.03
  d   16.2535   4.5988    0.1923  -0.0729  -0.01647  0.00064     0.55 cor    7.37
  f    0.3523   0.0605    0.0042   0.0004  -0.00019  0.00001   -0.01
 sum  19.1761   6.0683    0.1924  -0.0751  -0.01644  0.00063    -5.46 v+c    1.91
 E_band         3.50214370 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0045   0.0003  -0.00000 -0.00000     0.95 s      0.03
  p    1.4927   1.5392    0.0115  -0.0002  -0.00020  0.00001     0.00 ns    -0.00
  d    1.9196   0.3695   -0.0091  -0.0012   0.00081 -0.00000     0.01 cor    0.03
  f    0.3390   0.0626   -0.0014  -0.0004   0.00007 -0.00000    0.00
 sum   3.9905   3.0118    0.0055  -0.0015   0.00068  0.00000     0.97 v+c    0.99
 E_band         1.26499845 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0040  -0.0001  -0.00000  0.00000    -0.41 s      0.15
  p    2.0725   0.7246    0.0058  -0.0010  -0.00026  0.00001     0.02 ns    -0.00
  d   11.9365   2.5905    0.1783  -0.0015  -0.00803  0.00008     0.02 cor    0.14
  f    0.3699   0.0687   -0.0011  -0.0004   0.00007 -0.00000    0.00
 sum  14.5958   3.9358    0.1869  -0.0031  -0.00822  0.00008    -0.36 v+c   -0.22
 E_band         2.16202537 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0041   0.0000  -0.00000 -0.00000     0.52 s     -1.01
  p    1.9755   0.7830    0.0070  -0.0007  -0.00026  0.00001     0.01 ns     0.01
  d   16.7998   3.5852    0.3182   0.0114  -0.01037 -0.00032    -0.13 cor   -1.00
  f    0.3551   0.0657   -0.0012  -0.0004   0.00007 -0.00000    0.00
 sum  19.3496   5.0266    0.3280   0.0104  -0.01057 -0.00032     0.41 v+c   -0.59
 E_band         2.80467236 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0040   0.0016  -0.00000 -0.00000     9.51 s    -16.53
  p    1.9605   0.8148    0.0046   0.0016  -0.00021 -0.00001    -0.03 ns     0.07
  d   21.2440   4.6078    0.3879   0.1639   0.05522 -0.00228    -1.56 cor  -16.46
  f    0.3410   0.0627   -0.0010  -0.0003   0.00007 -0.00000    0.00
 sum  23.7705   6.1068    0.3956   0.1668   0.05508 -0.00230     7.92 v+c   -8.54
 E_band         3.45544455 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2926   9.0000             0.0114           -0.00035
 E_band         4.88408812 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968068303292533     
 <SCF>:   QEL    21.896524020687384     
 <SCF>:   QEL    22.989640832025952     
 <SCF>:   QEL    24.068266856336606     
 <SCF>:   QEL    13.011787226952237     
 <SCF>:   QEL    21.935764314461235     
 <SCF>:   QEL    23.026578261323394     
 <SCF>:   QEL    24.106794573618465     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96807  -0.03193   0.00000    1  -0.00714   0.00500
       2   721  22  21.89652  -0.10348  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827   0.00000    1  -0.00714   0.00500
       5   721  13  13.01179   0.01179   0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424   0.00000    2   0.00714  -0.00500
       7   721  23  23.02658   0.02658   0.00000    2   0.00714  -0.00500
       8   721  24  24.10679   0.10679  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211384

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  2.7463D-05     B =  1.2058D-05
     rms-error for type  2:  V =  9.4353D-05     B =  2.9660D-05
     rms-error for type  3:  V =  4.4219D-05     B =  6.4159D-05
     rms-error for type  4:  V =  5.4090D-05     B =  1.6766D-04
     rms-error for type  5:  V =  4.1586D-05     B =  1.0558D-05
     rms-error for type  6:  V =  3.9689D-05     B =  5.2717D-05
     rms-error for type  7:  V =  2.0479D-05     B =  1.9016D-04
     rms-error for type  8:  V =  4.5585D-05     B =  2.2166D-04
     iter.  51     average:  V =  9.4353D-05     B =  2.2166D-04

     execution time for last iteration        13.676 sec


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


 *******************************************************************************
  51 ERR 0.944E-04 0.222E-03 EF  0.69922 -0.00000 D  30.293 M   0.0114  -0.0003
     ETOT      -3090.30211384    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751607     2     4    core     -
          Al     1  13   2  p  1/2      -3.994692
          Al     1  13   2  p  3/2      -3.962369     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622651     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133252     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689103
          Ti     2  22   2  p  3/2     -31.266103     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370511     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686592
          Ti     2  22   3  p  3/2      -1.638489     6    18    core     -

          V      3  23   1  s  1/2    -392.031573     2     2    core     -
          V      3  23   2  s  1/2     -42.986896     2     4    core     -
          V      3  23   2  p  1/2     -36.111257
          V      3  23   2  p  3/2     -35.590964     6    10    core     -
          V      3  23   3  s  1/2      -3.933643     2    12    core     -
          V      3  23   3  p  1/2      -2.077462
          V      3  23   3  p  3/2      -2.016029     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204796     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050085     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738313
          Cr     4  24   2  p  3/2     -40.104720     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489592     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459292
          Cr     4  24   3  p  3/2      -2.382583     6    18    core     -

          Al     5  13   1  s  1/2    -109.410851     2     2    core     -
          Al     5  13   2  s  1/2      -6.768306     2     4    core     -
          Al     5  13   2  p  1/2      -4.011590
          Al     5  13   2  p  3/2      -3.979237     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647183     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715435
          Ti     6  22   2  p  3/2     -31.292446     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391053     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705547
          Ti     6  22   3  p  3/2      -1.657286     6    18    core     -

          V      7  23   1  s  1/2    -392.054692     2     2    core     -
          V      7  23   2  s  1/2     -43.010600     2     4    core     -
          V      7  23   2  p  1/2     -36.134883
          V      7  23   2  p  3/2     -35.614593     6    10    core     -
          V      7  23   3  s  1/2      -3.953396     2    12    core     -
          V      7  23   3  p  1/2      -2.096130
          V      7  23   3  p  3/2      -2.034571     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219541     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063912     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752212
          Cr     8  24   2  p  3/2     -40.118613     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501918     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471028
          Cr     8  24   3  p  3/2      -2.394243     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823975      -345271.675    -0.997
   1   1s1/2  1/2  -1   2    -109.38822480       345271.686     0.997
                                                      0.011    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161528       -23337.716    -1.000
   1   2s1/2  1/2  -1   3      -6.75159873        23337.710     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96237834        -3544.025    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237183        -1181.939    -0.333
   1   2p1/2 -1/2   1   5      -3.99468910        -6004.842     0.332
   1   2p3/2  1/2  -2   3      -3.96236533         1180.746     0.334
   1   2p1/2  1/2   1   3      -3.99469560         6006.033    -0.334
   1   2p3/2  3/2  -2   3      -3.96235884         3544.026     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    -355.62265342     -1761355.483    -0.992
   2   1s1/2  1/2  -1   2    -355.62264935      1761355.500     0.992
                                                      0.017    -0.000

   2   2s1/2 -1/2  -1   8     -38.13333157      -154129.471    -0.999
   2   2s1/2  1/2  -1   3     -38.13317325       154130.317     0.999
                                                      0.846    -0.000

   2   2p3/2 -3/2  -2  10     -31.26616575       -25846.383    -0.998
   2   2p3/2 -1/2  -2   3     -31.26612359        -8617.643    -0.333
   2   2p1/2 -1/2   1   5     -31.68908238       -45065.993     0.332
   2   2p3/2  1/2  -2   3     -31.26608144         8613.328     0.333
   2   2p1/2  1/2   1   3     -31.68912373        45070.162    -0.332
   2   2p3/2  3/2  -2   2     -31.26603930        25846.526     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37073971       -21222.764    -1.000
   2   3s1/2  1/2  -1   3      -3.37028161        21222.603     1.000
                                                     -0.160     0.000

   2   3p3/2 -3/2  -2  14      -1.63871444        -2966.719    -1.000
   2   3p3/2 -1/2  -2   4      -1.63856322         -996.812    -0.325
   2   3p1/2 -1/2   1   5      -1.68651745        -5179.751     0.325
   2   3p3/2  1/2  -2   3      -1.63841295          981.199     0.342
   2   3p1/2  1/2   1   3      -1.68666800         5195.404    -0.341
   2   3p3/2  3/2  -2   3      -1.63826361         2966.676     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.698
                                      (S)             0.703
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000320

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03157618     -2023733.302    -0.991
   3   1s1/2  1/2  -1   2    -392.03156907      2023733.428     0.991
                                                      0.126    -0.000

   3   2s1/2 -1/2  -1   7     -42.98734506      -180155.584    -0.998
   3   2s1/2  1/2  -1   3     -42.98644760       180160.510     0.998
                                                      4.926    -0.000

   3   2p3/2 -3/2  -2   9     -35.59131807       -30275.703    -0.998
   3   2p3/2 -1/2  -2   3     -35.59108205       -10103.562    -0.332
   3   2p1/2 -1/2   1   5     -36.11114176       -53002.418     0.331
   3   2p3/2  1/2  -2   3     -35.59084624        10080.564     0.334
   3   2p1/2  1/2   1   3     -36.11137268        53024.570    -0.333
   3   2p3/2  3/2  -2   3     -35.59061064        30276.537     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93480962       -25389.428    -1.000
   3   3s1/2  1/2  -1   3      -3.93247692        25387.893     1.000
                                                     -1.535     0.000

   3   3p3/2 -3/2  -2  14      -2.01717073        -3599.559    -1.000
   3   3p3/2 -1/2  -2   4      -2.01639070        -1239.437    -0.300
   3   3p1/2 -1/2   1   5      -2.07709925        -6282.555     0.299
   3   3p3/2  1/2  -2   4      -2.01563027         1164.220     0.366
   3   3p1/2  1/2   1   4      -2.07786196         6358.125    -0.365
   3   3p3/2  3/2  -2   3      -2.01488803         3599.198     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.498
                                      (S)             3.517
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000682

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20480469     -2312159.414    -0.990
   4   1s1/2  1/2  -1   2    -430.20478654      2312159.786     0.990
                                                      0.373    -0.000

   4   2s1/2 -1/2  -1   7     -48.05118990      -209103.087    -0.998
   4   2s1/2  1/2  -1   3     -48.04897924       209115.361     0.998
                                                     12.275    -0.000

   4   2p3/2 -3/2  -2   9     -40.10558692       -35185.513    -0.998
   4   2p3/2 -1/2  -2   3     -40.10500782       -11755.873    -0.330
   4   2p1/2 -1/2   1   5     -40.73803123       -61857.154     0.329
   4   2p3/2  1/2  -2   3     -40.10442975        11702.043     0.335
   4   2p1/2  1/2   1   3     -40.73859658        61908.881    -0.334
   4   2p3/2  3/2  -2   3     -40.10385271        35187.585     0.998
                                                     -0.031    -0.000

   4   3s1/2 -1/2  -1  11      -4.49219041       -29942.676    -1.000
   4   3s1/2  1/2  -1   3      -4.48699280        29937.397     1.000
                                                     -5.279     0.000

   4   3p3/2 -3/2  -2  14      -2.38510973        -4285.052    -1.000
   4   3p3/2 -1/2  -2   4      -2.38334915        -1515.362    -0.273
   4   3p1/2 -1/2   1   5      -2.45852130        -7474.600     0.272
   4   3p3/2  1/2  -2   4      -2.38166772         1356.222     0.390
   4   3p1/2  1/2   1   4      -2.46021034         7634.928    -0.390
   4   3p3/2  3/2  -2   3      -2.38005565         4283.862     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.335
                                      (S)             7.368
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000604

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084881      -345275.157    -0.997
   5   1s1/2  1/2  -1   2    -109.41085407       345275.170     0.997
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830490       -23350.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76830797        23350.208     1.000
                                                      0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923568        -3547.012    -1.000
   5   2p3/2 -1/2  -2   4      -3.97923667        -1182.247    -0.333
   5   2p1/2 -1/2   1   5      -4.01159073        -6010.541     0.333
   5   2p3/2  1/2  -2   3      -3.97923766         1182.429     0.333
   5   2p1/2  1/2   1   3      -4.01158973         6010.356    -0.333
   5   2p3/2  3/2  -2   2      -3.97923865         3547.015     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64718750     -1761353.821    -0.992
   6   1s1/2  1/2  -1   2    -355.64717900      1761353.858     0.992
                                                      0.038    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981641      -154128.787    -0.999
   6   2s1/2  1/2  -1   2     -38.15979876       154128.842     0.999
                                                      0.055    -0.000

   6   2p3/2 -3/2  -2  10     -31.29245435       -25845.912    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244851        -8615.605    -0.333
   6   2p1/2 -1/2   1   5     -31.71543246       -45066.821     0.332
   6   2p3/2  1/2  -2   3     -31.29244267         8615.006     0.333
   6   2p1/2  1/2   1   3     -31.71543827        45067.412    -0.332
   6   2p3/2  3/2  -2   2     -31.29243683        25845.920     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108312       -21256.150    -1.000
   6   3s1/2  1/2  -1   3      -3.39102268        21256.213     1.000
                                                      0.063    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731958        -2974.421    -1.000
   6   3p3/2 -1/2  -2   3      -1.65729750         -992.623    -0.332
   6   3p1/2 -1/2   1   5      -1.70553617        -5199.739     0.332
   6   3p3/2  1/2  -2   3      -1.65727544          990.337     0.334
   6   3p1/2  1/2   1   3      -1.70555809         5201.998    -0.334
   6   3p3/2  3/2  -2   3      -1.65725341         2974.447     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000152

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05469403     -2023733.642    -0.991
   7   1s1/2  1/2  -1   2    -392.05468912      2023733.629     0.991
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -43.01045793      -180158.925    -0.998
   7   2s1/2  1/2  -1   3     -43.01074130       180157.338     0.998
                                                     -1.588     0.000

   7   2p3/2 -3/2  -2   9     -35.61448307       -30276.125    -0.998
   7   2p3/2 -1/2  -2   3     -35.61455655       -10088.416    -0.333
   7   2p1/2 -1/2   1   5     -36.13491903       -53016.720     0.332
   7   2p3/2  1/2  -2   3     -35.61463005        10095.582     0.332
   7   2p1/2  1/2   1   3     -36.13484713        53009.827    -0.331
   7   2p3/2  3/2  -2   3     -35.61470357        30275.855     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95303241       -25413.652    -1.000
   7   3s1/2  1/2  -1   3      -3.95375862        25414.206     1.000
                                                      0.554    -0.000

   7   3p3/2 -3/2  -2  14      -2.03421804        -3605.469    -1.000
   7   3p3/2 -1/2  -2   4      -2.03445148        -1190.423    -0.343
   7   3p1/2 -1/2   1   5      -2.09624960        -6344.343     0.343
   7   3p3/2  1/2  -2   3      -2.03468671         1213.658     0.323
   7   3p1/2  1/2   1   3      -2.09601352         6320.970    -0.323
   7   3p3/2  3/2  -2   3      -2.03492375         3605.609     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.041
                                      (S)            -1.046
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000132

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21952855     -2312162.711    -0.990
   8   1s1/2  1/2  -1   2    -430.21955272      2312161.899     0.990
                                                     -0.812     0.000

   8   2s1/2 -1/2  -1   7     -48.06141741      -209124.364    -0.998
   8   2s1/2  1/2  -1   3     -48.06640751       209096.579     0.998
                                                    -27.786     0.000

   8   2p3/2 -3/2  -2   9     -40.11665844       -35189.212    -0.998
   8   2p3/2 -1/2  -2   4     -40.11795614       -11668.841    -0.338
   8   2p1/2 -1/2   1   5     -40.75285478       -61941.415     0.337
   8   2p3/2  1/2  -2   3     -40.11925905        11790.169     0.327
   8   2p1/2  1/2   1   3     -40.75158072        61824.851    -0.326
   8   2p3/2  3/2  -2   3     -40.12056721        35184.519     0.998
                                                      0.071     0.000

   8   3s1/2 -1/2  -1  11      -4.49606800       -29946.858    -1.000
   8   3s1/2  1/2  -1   3      -4.50776758        29958.969     1.000
                                                     12.111    -0.000

   8   3p3/2 -3/2  -2  14      -2.38855871        -4286.540    -1.000
   8   3p3/2 -1/2  -2   4      -2.39199200        -1287.342    -0.455
   8   3p1/2 -1/2   1   5      -2.47328759        -7711.567     0.455
   8   3p3/2  1/2  -2   4      -2.39574489         1647.754     0.192
   8   3p1/2  1/2   1   4      -2.46951725         7348.417    -0.192
   8   3p3/2  3/2  -2   3      -2.39992752         4289.279     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.416
                                      (S)           -16.487
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001096


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324665529
                  INT       -0.0324665529     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001218285
                  INT       -0.0001218285     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030354
                  INT        0.0000030354     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241485407
                  INT       -0.0241485407     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004004258
                  INT       -0.0004004258     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000724751
                  INT       -0.0000724751     RAT   1.0000000000
 IT   3  charge   DNS        0.0010586232
                  INT        0.0010586232     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025139792
                  INT       -0.0025139792     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000491309
                  INT        0.0000491309     RAT   1.0000000000
 IT   4  charge   DNS        0.0151789611
                  INT        0.0151789611     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027698231
                  INT       -0.0027698231     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000081539
                  INT       -0.0000081539     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329314645
                  INT       -0.0329314645     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001423012
                  INT       -0.0001423012     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000106
                  INT        0.0000000106     RAT   0.9999999963
 IT   6  charge   DNS       -0.0499929451
                  INT       -0.0499929451     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006222963
                  INT       -0.0006222963     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000133588
                  INT        0.0000133588     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435790983
                  INT       -0.0435790983     RAT   1.0000000000
 IT   7  spin     DNS        0.0000199642
                  INT        0.0000199642     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000504512
                  INT       -0.0000504512     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275926290
                  INT       -0.0275926290     RAT   1.0000000000
 IT   8  spin     DNS        0.0042767768
                  INT        0.0042767768     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002609050
                  INT       -0.0002609050     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000065327
 <SCF>:     TOTDOSEF    30.2927302816  TOTDOSEFX   30.2927302816

 <CHRDNS>:  TOTNOS       9.0000065327  DQ           0.0000065327
 <CHRDNS>:  TOTDOS      30.2927302816  TOTDOSX     30.2927302816


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000653 els.
 E_F CORRECTION     -0.00000022
 NEW FERMI ENERGY    0.69921760


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0010  -0.0004  -0.00000  0.00000    -1.26 s      0.00
  p    1.5614   1.5347    0.0107  -0.0007   0.00039 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0212   0.0006  -0.00106 -0.00001    -0.01 cor    0.00
  f    0.3699   0.0596    0.0046   0.0005  -0.00024  0.00001   -0.01
 sum   3.5372   2.9681    0.0374  -0.0000  -0.00092 -0.00001    -1.27 v+c   -1.27
 E_band         1.28636846 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0004  -0.0003  -0.00000  0.00000    -1.74 s      0.70
  p    2.6634   0.6619   -0.0156  -0.0004   0.00011 -0.00003    -0.03 ns    -0.01
  d   17.3247   2.6044   -0.4865  -0.0073   0.02311 -0.00027    -0.04 cor    0.70
  f    0.3788   0.0666    0.0044   0.0004  -0.00018  0.00001   -0.01
 sum  20.5327   3.8965   -0.4972  -0.0076   0.02304 -0.00029    -1.82 v+c   -1.12
 E_band         2.21884580 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0006  -0.0007  -0.00000  0.00000    -3.73 s      3.52
  p    2.4772   0.7278   -0.0083  -0.0010   0.00019 -0.00002    -0.02 ns    -0.02
  d   17.8007   3.5920   -0.2569  -0.0359   0.00875  0.00052     0.26 cor    3.50
  f    0.3654   0.0633    0.0043   0.0004  -0.00019  0.00001   -0.01
 sum  20.8039   4.9896   -0.2603  -0.0371   0.00876  0.00050    -3.49 v+c    0.01
 E_band         2.86844609 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0007  -0.0010  -0.00000  0.00000    -5.98 s      7.37
  p    2.4102   0.7692   -0.0049  -0.0016   0.00021 -0.00002    -0.00 ns    -0.03
  d   16.2536   4.5988    0.1907  -0.0726  -0.01637  0.00064     0.54 cor    7.34
  f    0.3523   0.0605    0.0042   0.0004  -0.00018  0.00001   -0.01
 sum  19.1762   6.0683    0.1907  -0.0748  -0.01634  0.00063    -5.44 v+c    1.89
 E_band         3.50214418 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0045   0.0003  -0.00000 -0.00000     0.94 s      0.03
  p    1.4927   1.5392    0.0114  -0.0002  -0.00020  0.00001     0.00 ns    -0.00
  d    1.9196   0.3695   -0.0092  -0.0012   0.00080 -0.00000     0.01 cor    0.03
  f    0.3390   0.0626   -0.0014  -0.0004   0.00007 -0.00000    0.00
 sum   3.9905   3.0118    0.0054  -0.0015   0.00067  0.00000     0.96 v+c    0.99
 E_band         1.26499724 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0040  -0.0001  -0.00000  0.00000    -0.42 s      0.16
  p    2.0725   0.7246    0.0057  -0.0010  -0.00025  0.00001     0.02 ns    -0.00
  d   11.9365   2.5905    0.1774  -0.0016  -0.00801  0.00008     0.02 cor    0.15
  f    0.3699   0.0687   -0.0011  -0.0004   0.00007 -0.00000    0.00
 sum  14.5958   3.9358    0.1859  -0.0031  -0.00819  0.00008    -0.37 v+c   -0.22
 E_band         2.16202569 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0040   0.0000  -0.00000 -0.00000     0.54 s     -1.05
  p    1.9756   0.7830    0.0069  -0.0007  -0.00026  0.00001     0.01 ns     0.01
  d   16.7998   3.5852    0.3177   0.0116  -0.01032 -0.00033    -0.13 cor   -1.04
  f    0.3551   0.0657   -0.0012  -0.0004   0.00007 -0.00000    0.00
 sum  19.3496   5.0266    0.3274   0.0106  -0.01051 -0.00033     0.43 v+c   -0.61
 E_band         2.80467255 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0040   0.0016  -0.00000 -0.00000     9.48 s    -16.49
  p    1.9605   0.8148    0.0045   0.0016  -0.00021 -0.00001    -0.03 ns     0.07
  d   21.2443   4.6078    0.3871   0.1635   0.05506 -0.00228    -1.56 cor  -16.42
  f    0.3410   0.0627   -0.0010  -0.0003   0.00007 -0.00000    0.00
 sum  23.7708   6.1068    0.3947   0.1664   0.05492 -0.00229     7.89 v+c   -8.52
 E_band         3.45544648 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2927   9.0000             0.0115           -0.00035
 E_band         4.88408783 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968065569123340     
 <SCF>:   QEL    21.896522528613829     
 <SCF>:   QEL    22.989639552268624     
 <SCF>:   QEL    24.068268184528343     
 <SCF>:   QEL    13.011783529072957     
 <SCF>:   QEL    21.935765772543299     
 <SCF>:   QEL    23.026579570061561     
 <SCF>:   QEL    24.106796848389287     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96807  -0.03193  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89652  -0.10348  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827   0.00000    1  -0.00714   0.00500
       5   721  13  13.01178   0.01178   0.00000    2   0.00714  -0.00500
       6   721  22  21.93577  -0.06423   0.00000    2   0.00714  -0.00500
       7   721  23  23.02658   0.02658   0.00000    2   0.00714  -0.00500
       8   721  24  24.10680   0.10680   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211382

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  4.7793D-05     B =  8.2496D-06
     rms-error for type  2:  V =  9.4888D-05     B =  2.0339D-05
     rms-error for type  3:  V =  4.6574D-05     B =  5.7465D-05
     rms-error for type  4:  V =  8.2383D-05     B =  1.6520D-04
     rms-error for type  5:  V =  9.0519D-05     B =  1.1281D-05
     rms-error for type  6:  V =  3.2348D-05     B =  3.8226D-05
     rms-error for type  7:  V =  2.3153D-05     B =  1.5676D-04
     rms-error for type  8:  V =  5.6492D-05     B =  2.1687D-04
     iter.  52     average:  V =  9.4888D-05     B =  2.1687D-04

     execution time for last iteration        13.669 sec


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


 *******************************************************************************
  52 ERR 0.949E-04 0.217E-03 EF  0.69922 -0.00000 D  30.293 M   0.0115  -0.0003
     ETOT      -3090.30211382    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751607     2     4    core     -
          Al     1  13   2  p  1/2      -3.994692
          Al     1  13   2  p  3/2      -3.962368     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622646     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133250     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689101
          Ti     2  22   2  p  3/2     -31.266100     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370511     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686592
          Ti     2  22   3  p  3/2      -1.638489     6    18    core     -

          V      3  23   1  s  1/2    -392.031569     2     2    core     -
          V      3  23   2  s  1/2     -42.986895     2     4    core     -
          V      3  23   2  p  1/2     -36.111256
          V      3  23   2  p  3/2     -35.590963     6    10    core     -
          V      3  23   3  s  1/2      -3.933644     2    12    core     -
          V      3  23   3  p  1/2      -2.077462
          V      3  23   3  p  3/2      -2.016030     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204791     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050084     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738311
          Cr     4  24   2  p  3/2     -40.104718     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489592     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459292
          Cr     4  24   3  p  3/2      -2.382583     6    18    core     -

          Al     5  13   1  s  1/2    -109.410852     2     2    core     -
          Al     5  13   2  s  1/2      -6.768306     2     4    core     -
          Al     5  13   2  p  1/2      -4.011590
          Al     5  13   2  p  3/2      -3.979237     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647182     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715435
          Ti     6  22   2  p  3/2     -31.292446     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391054     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705548
          Ti     6  22   3  p  3/2      -1.657287     6    18    core     -

          V      7  23   1  s  1/2    -392.054691     2     2    core     -
          V      7  23   2  s  1/2     -43.010600     2     4    core     -
          V      7  23   2  p  1/2     -36.134883
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953396     2    12    core     -
          V      7  23   3  p  1/2      -2.096130
          V      7  23   3  p  3/2      -2.034571     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219537     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063912     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752212
          Cr     8  24   2  p  3/2     -40.118612     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501919     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471028
          Cr     8  24   3  p  3/2      -2.394244     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823930      -345271.675    -0.997
   1   1s1/2  1/2  -1   2    -109.38822426       345271.686     0.997
                                                      0.011    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161506       -23337.715    -1.000
   1   2s1/2  1/2  -1   3      -6.75159841        23337.709     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96237809        -3544.025    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237154        -1181.943    -0.333
   1   2p1/2 -1/2   1   5      -3.99468876        -6004.837     0.332
   1   2p3/2  1/2  -2   3      -3.96236500         1180.742     0.334
   1   2p1/2  1/2   1   3      -3.99469530         6006.037    -0.334
   1   2p3/2  3/2  -2   3      -3.96235845         3544.026     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    -355.62264826     -1761355.479    -0.992
   2   1s1/2  1/2  -1   2    -355.62264418      1761355.496     0.992
                                                      0.017    -0.000

   2   2s1/2 -1/2  -1   8     -38.13332908      -154129.467    -0.999
   2   2s1/2  1/2  -1   3     -38.13317151       154130.309     0.999
                                                      0.842    -0.000

   2   2p3/2 -3/2  -2  10     -31.26616299       -25846.382    -0.998
   2   2p3/2 -1/2  -2   3     -31.26612103        -8617.633    -0.333
   2   2p1/2 -1/2   1   5     -31.68907999       -45066.000     0.332
   2   2p3/2  1/2  -2   3     -31.26607908         8613.338     0.333
   2   2p1/2  1/2   1   3     -31.68912115        45070.151    -0.332
   2   2p3/2  3/2  -2   2     -31.26603713        25846.525     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37073867       -21222.760    -1.000
   2   3s1/2  1/2  -1   3      -3.37028280        21222.601     1.000
                                                     -0.160     0.000

   2   3p3/2 -3/2  -2  14      -1.63871346        -2966.719    -1.000
   2   3p3/2 -1/2  -2   4      -1.63856299         -996.773    -0.325
   2   3p1/2 -1/2   1   5      -1.68651793        -5179.790     0.325
   2   3p3/2  1/2  -2   3      -1.63841346          981.236     0.341
   2   3p1/2  1/2   1   3      -1.68666774         5195.366    -0.341
   2   3p3/2  3/2  -2   3      -1.63826485         2966.676     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.694
                                      (S)             0.699
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03157256     -2023733.299    -0.991
   3   1s1/2  1/2  -1   2    -392.03156545      2023733.425     0.991
                                                      0.126    -0.000

   3   2s1/2 -1/2  -1   7     -42.98734286      -180155.585    -0.998
   3   2s1/2  1/2  -1   3     -42.98644769       180160.499     0.998
                                                      4.913    -0.000

   3   2p3/2 -3/2  -2   9     -35.59131582       -30275.703    -0.998
   3   2p3/2 -1/2  -2   3     -35.59108040       -10103.532    -0.332
   3   2p1/2 -1/2   1   5     -36.11114068       -53002.444     0.331
   3   2p3/2  1/2  -2   3     -35.59084520        10080.593     0.334
   3   2p1/2  1/2   1   3     -36.11137101        53024.540    -0.333
   3   2p3/2  3/2  -2   3     -35.59061020        30276.535     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93480699       -25389.425    -1.000
   3   3s1/2  1/2  -1   3      -3.93248026        25387.893     1.000
                                                     -1.531     0.000

   3   3p3/2 -3/2  -2  14      -2.01716817        -3599.558    -1.000
   3   3p3/2 -1/2  -2   4      -2.01639018        -1239.330    -0.300
   3   3p1/2 -1/2   1   5      -2.07710048        -6282.662     0.299
   3   3p3/2  1/2  -2   4      -2.01563169         1164.305     0.366
   3   3p1/2  1/2   1   4      -2.07786125         6358.039    -0.365
   3   3p3/2  3/2  -2   3      -2.01489130         3599.198     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.489
                                      (S)             3.508
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000681

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20479981     -2312159.408    -0.990
   4   1s1/2  1/2  -1   2    -430.20478171      2312159.780     0.990
                                                      0.371    -0.000

   4   2s1/2 -1/2  -1   7     -48.05118436      -209103.105    -0.998
   4   2s1/2  1/2  -1   3     -48.04898271       209115.329     0.998
                                                     12.224    -0.000

   4   2p3/2 -3/2  -2   9     -40.10558194       -35185.516    -0.998
   4   2p3/2 -1/2  -2   3     -40.10500520       -11755.762    -0.330
   4   2p1/2 -1/2   1   5     -40.73803089       -61857.258     0.329
   4   2p3/2  1/2  -2   3     -40.10442949        11702.151     0.335
   4   2p1/2  1/2   1   3     -40.73859393        61908.774    -0.334
   4   2p3/2  3/2  -2   3     -40.10385479        35187.580     0.998
                                                     -0.031    -0.000

   4   3s1/2 -1/2  -1  11      -4.49218041       -29942.663    -1.000
   4   3s1/2  1/2  -1   3      -4.48700377        29937.408     1.000
                                                     -5.255     0.000

   4   3p3/2 -3/2  -2  14      -2.38510003        -4285.049    -1.000
   4   3p3/2 -1/2  -2   4      -2.38334683        -1514.980    -0.273
   4   3p1/2 -1/2   1   5      -2.45852454        -7474.985     0.273
   4   3p3/2  1/2  -2   4      -2.38167213         1356.482     0.390
   4   3p1/2  1/2   1   4      -2.46020681         7634.666    -0.389
   4   3p3/2  3/2  -2   3      -2.38006625         4283.865     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.307
                                      (S)             7.340
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000602

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084941      -345275.158    -0.997
   5   1s1/2  1/2  -1   2    -109.41085456       345275.171     0.997
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830494       -23350.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76830788        23350.208     1.000
                                                      0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923573        -3547.012    -1.000
   5   2p3/2 -1/2  -2   4      -3.97923667        -1182.252    -0.333
   5   2p1/2 -1/2   1   5      -4.01159068        -6010.536     0.333
   5   2p3/2  1/2  -2   3      -3.97923761         1182.424     0.333
   5   2p1/2  1/2   1   3      -4.01158973         6010.361    -0.333
   5   2p3/2  3/2  -2   2      -3.97923854         3547.015     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64718626     -1761353.819    -0.992
   6   1s1/2  1/2  -1   2    -355.64717779      1761353.856     0.992
                                                      0.038    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981739      -154128.781    -0.999
   6   2s1/2  1/2  -1   2     -38.15979825       154128.844     0.999
                                                      0.063    -0.000

   6   2p3/2 -3/2  -2  10     -31.29245501       -25845.911    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244878        -8615.624    -0.333
   6   2p1/2 -1/2   1   5     -31.71543234       -45066.801     0.332
   6   2p3/2  1/2  -2   3     -31.29244256         8614.986     0.333
   6   2p1/2  1/2   1   3     -31.71543853        45067.430    -0.332
   6   2p3/2  3/2  -2   2     -31.29243633        25845.920     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108592       -21256.150    -1.000
   6   3s1/2  1/2  -1   3      -3.39102109        21256.213     1.000
                                                      0.062    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732233        -2974.421    -1.000
   6   3p3/2 -1/2  -2   3      -1.65729880         -992.699    -0.332
   6   3p1/2 -1/2   1   5      -1.70553603        -5199.663     0.332
   6   3p3/2  1/2  -2   3      -1.65727530          990.262     0.335
   6   3p1/2  1/2   1   3      -1.70555940         5202.073    -0.334
   6   3p3/2  3/2  -2   3      -1.65725181         2974.447     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.162
                                      (S)             0.163
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000155

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05469305     -2023733.640    -0.991
   7   1s1/2  1/2  -1   2    -392.05468810      2023733.627     0.991
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -43.01045476      -180158.944    -0.998
   7   2s1/2  1/2  -1   3     -43.01074536       180157.316     0.998
                                                     -1.628     0.000

   7   2p3/2 -3/2  -2   9     -35.61448054       -30276.128    -0.998
   7   2p3/2 -1/2  -2   3     -35.61455590       -10088.323    -0.333
   7   2p1/2 -1/2   1   5     -36.13492024       -53016.807     0.332
   7   2p3/2  1/2  -2   3     -35.61463129        10095.674     0.332
   7   2p1/2  1/2   1   3     -36.13484649        53009.737    -0.331
   7   2p3/2  3/2  -2   3     -35.61470670        30275.851     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95302356       -25413.646    -1.000
   7   3s1/2  1/2  -1   3      -3.95376849        25414.214     1.000
                                                      0.568    -0.000

   7   3p3/2 -3/2  -2  14      -2.03420937        -3605.468    -1.000
   7   3p3/2 -1/2  -2   4      -2.03444881        -1190.132    -0.344
   7   3p1/2 -1/2   1   5      -2.09625322        -6344.636     0.343
   7   3p3/2  1/2  -2   3      -2.03469012         1213.970     0.323
   7   3p1/2  1/2   1   3      -2.09601103         6320.657    -0.323
   7   3p3/2  3/2  -2   3      -2.03493336         3605.611     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.068
                                      (S)            -1.074
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000137

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21952499     -2312162.705    -0.990
   8   1s1/2  1/2  -1   2    -430.21954909      2312161.894     0.990
                                                     -0.810     0.000

   8   2s1/2 -1/2  -1   7     -48.06142250      -209124.330    -0.998
   8   2s1/2  1/2  -1   3     -48.06640222       209096.601     0.998
                                                    -27.728     0.000

   8   2p3/2 -3/2  -2   9     -40.11666204       -35189.206    -0.998
   8   2p3/2 -1/2  -2   4     -40.11795705       -11668.965    -0.338
   8   2p1/2 -1/2   1   5     -40.75285293       -61941.294     0.337
   8   2p3/2  1/2  -2   3     -40.11925724        11790.040     0.327
   8   2p1/2  1/2   1   3     -40.75158152        61824.972    -0.326
   8   2p3/2  3/2  -2   3     -40.12056267        35184.523     0.998
                                                      0.071     0.000

   8   3s1/2 -1/2  -1  11      -4.49608107       -29946.871    -1.000
   8   3s1/2  1/2  -1   3      -4.50775612        29958.958     1.000
                                                     12.087    -0.000

   8   3p3/2 -3/2  -2  14      -2.38857140        -4286.543    -1.000
   8   3p3/2 -1/2  -2   4      -2.39199818        -1287.569    -0.455
   8   3p1/2 -1/2   1   5      -2.47328288        -7711.338     0.454
   8   3p3/2  1/2  -2   4      -2.39574334         1647.210     0.193
   8   3p1/2  1/2   1   4      -2.46952031         7348.964    -0.193
   8   3p3/2  3/2  -2   3      -2.39991632         4289.277     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.380
                                      (S)           -16.452
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001094


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324665815
                  INT       -0.0324665815     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001219254
                  INT       -0.0001219254     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030383
                  INT        0.0000030383     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241479998
                  INT       -0.0241479998     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003981222
                  INT       -0.0003981222     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000725278
                  INT       -0.0000725278     RAT   1.0000000000
 IT   3  charge   DNS        0.0010587849
                  INT        0.0010587849     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025090765
                  INT       -0.0025090765     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000489228
                  INT        0.0000489228     RAT   1.0000000000
 IT   4  charge   DNS        0.0151792540
                  INT        0.0151792540     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027654280
                  INT       -0.0027654280     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000081272
                  INT       -0.0000081272     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329314535
                  INT       -0.0329314535     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001421639
                  INT       -0.0001421639     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000080
                  INT        0.0000000080     RAT   1.0000000055
 IT   6  charge   DNS       -0.0499929302
                  INT       -0.0499929302     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006226055
                  INT       -0.0006226055     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000133396
                  INT        0.0000133396     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435791437
                  INT       -0.0435791437     RAT   1.0000000000
 IT   7  spin     DNS        0.0000210709
                  INT        0.0000210709     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000506414
                  INT       -0.0000506414     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275934292
                  INT       -0.0275934292     RAT   1.0000000000
 IT   8  spin     DNS        0.0042646129
                  INT        0.0042646129     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002604466
                  INT       -0.0002604466     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000108684
 <SCF>:     TOTDOSEF    30.2927023485  TOTDOSEFX   30.2927023485

 <CHRDNS>:  TOTNOS       9.0000108684  DQ           0.0000108684
 <CHRDNS>:  TOTDOS      30.2927023485  TOTDOSX     30.2927023485


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001087 els.
 E_F CORRECTION     -0.00000036
 NEW FERMI ENERGY    0.69921724


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0010  -0.0004  -0.00000  0.00000    -1.26 s      0.00
  p    1.5614   1.5347    0.0106  -0.0007   0.00039 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0211   0.0006  -0.00106 -0.00001    -0.01 cor    0.01
  f    0.3699   0.0596    0.0046   0.0005  -0.00024  0.00001   -0.01
 sum   3.5372   2.9681    0.0373  -0.0000  -0.00092 -0.00001    -1.27 v+c   -1.27
 E_band         1.28636711 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0004  -0.0003  -0.00000  0.00000    -1.74 s      0.70
  p    2.6634   0.6619   -0.0156  -0.0004   0.00011 -0.00003    -0.03 ns    -0.01
  d   17.3246   2.6044   -0.4858  -0.0073   0.02307 -0.00027    -0.04 cor    0.69
  f    0.3788   0.0666    0.0044   0.0004  -0.00018  0.00001   -0.01
 sum  20.5326   3.8965   -0.4967  -0.0076   0.02300 -0.00029    -1.82 v+c   -1.12
 E_band         2.21884570 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0006  -0.0007  -0.00000  0.00000    -3.72 s      3.51
  p    2.4772   0.7278   -0.0084  -0.0010   0.00019 -0.00002    -0.02 ns    -0.02
  d   17.8006   3.5920   -0.2568  -0.0358   0.00876  0.00052     0.26 cor    3.49
  f    0.3654   0.0633    0.0043   0.0004  -0.00019  0.00001   -0.01
 sum  20.8038   4.9896   -0.2604  -0.0371   0.00876  0.00050    -3.48 v+c    0.01
 E_band         2.86844497 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0007  -0.0010  -0.00000  0.00000    -5.96 s      7.34
  p    2.4101   0.7692   -0.0050  -0.0016   0.00021 -0.00002    -0.00 ns    -0.03
  d   16.2536   4.5988    0.1895  -0.0724  -0.01629  0.00064     0.54 cor    7.31
  f    0.3523   0.0605    0.0042   0.0004  -0.00018  0.00001   -0.01
 sum  19.1762   6.0683    0.1893  -0.0746  -0.01626  0.00063    -5.43 v+c    1.88
 E_band         3.50214364 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0045   0.0003  -0.00000 -0.00000     0.93 s      0.03
  p    1.4927   1.5392    0.0114  -0.0002  -0.00020  0.00001     0.00 ns    -0.00
  d    1.9196   0.3695   -0.0092  -0.0012   0.00080 -0.00000     0.01 cor    0.03
  f    0.3390   0.0626   -0.0014  -0.0004   0.00007 -0.00000    0.00
 sum   3.9905   3.0118    0.0053  -0.0015   0.00067  0.00000     0.95 v+c    0.98
 E_band         1.26499585 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0040  -0.0001  -0.00000  0.00000    -0.43 s      0.16
  p    2.0725   0.7246    0.0056  -0.0010  -0.00025  0.00001     0.02 ns    -0.00
  d   11.9364   2.5905    0.1767  -0.0016  -0.00799  0.00008     0.02 cor    0.16
  f    0.3699   0.0687   -0.0012  -0.0004   0.00007 -0.00000    0.00
 sum  14.5957   3.9358    0.1851  -0.0032  -0.00818  0.00008    -0.38 v+c   -0.22
 E_band         2.16202560 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0040   0.0001  -0.00000 -0.00000     0.56 s     -1.07
  p    1.9755   0.7830    0.0068  -0.0007  -0.00026  0.00001     0.01 ns     0.01
  d   16.7998   3.5852    0.3173   0.0118  -0.01028 -0.00033    -0.13 cor   -1.07
  f    0.3551   0.0657   -0.0012  -0.0004   0.00006 -0.00000    0.00
 sum  19.3496   5.0266    0.3269   0.0108  -0.01047 -0.00033     0.44 v+c   -0.63
 E_band         2.80467121 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0040   0.0016  -0.00000 -0.00000     9.46 s    -16.45
  p    1.9605   0.8148    0.0045   0.0016  -0.00021 -0.00001    -0.03 ns     0.07
  d   21.2445   4.6078    0.3865   0.1631   0.05493 -0.00228    -1.56 cor  -16.38
  f    0.3410   0.0627   -0.0010  -0.0003   0.00007 -0.00000    0.00
 sum  23.7710   6.1068    0.3939   0.1660   0.05478 -0.00229     7.87 v+c   -8.51
 E_band         3.45544633 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2927   9.0000             0.0115           -0.00035
 E_band         4.88408630 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968063464550330     
 <SCF>:   QEL    21.896524279285011     
 <SCF>:   QEL    22.989640183999150     
 <SCF>:   QEL    24.068268794066782     
 <SCF>:   QEL    13.011781133379872     
 <SCF>:   QEL    21.935767436092718     
 <SCF>:   QEL    23.026579280148407     
 <SCF>:   QEL    24.106796931769811     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96806  -0.03194  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89652  -0.10348  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827   0.00000    1  -0.00714   0.00500
       5   721  13  13.01178   0.01178  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93577  -0.06423   0.00000    2   0.00714  -0.00500
       7   721  23  23.02658   0.02658   0.00000    2   0.00714  -0.00500
       8   721  24  24.10680   0.10680  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211382

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  6.5664D-05     B =  6.8856D-06
     rms-error for type  2:  V =  6.4358D-05     B =  1.5480D-05
     rms-error for type  3:  V =  3.7874D-05     B =  5.3768D-05
     rms-error for type  4:  V =  9.0733D-05     B =  1.6142D-04
     rms-error for type  5:  V =  1.2345D-04     B =  1.2474D-05
     rms-error for type  6:  V =  1.6288D-05     B =  2.8240D-05
     rms-error for type  7:  V =  1.8261D-05     B =  1.3316D-04
     rms-error for type  8:  V =  4.8817D-05     B =  2.1532D-04
     iter.  53     average:  V =  1.2345D-04     B =  2.1532D-04

     execution time for last iteration        13.669 sec


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


 *******************************************************************************
  53 ERR 0.123E-03 0.215E-03 EF  0.69922 -0.00000 D  30.293 M   0.0115  -0.0003
     ETOT      -3090.30211382    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751607     2     4    core     -
          Al     1  13   2  p  1/2      -3.994692
          Al     1  13   2  p  3/2      -3.962368     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622642     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133248     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689098
          Ti     2  22   2  p  3/2     -31.266098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370511     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686592
          Ti     2  22   3  p  3/2      -1.638489     6    18    core     -

          V      3  23   1  s  1/2    -392.031566     2     2    core     -
          V      3  23   2  s  1/2     -42.986894     2     4    core     -
          V      3  23   2  p  1/2     -36.111254
          V      3  23   2  p  3/2     -35.590962     6    10    core     -
          V      3  23   3  s  1/2      -3.933644     2    12    core     -
          V      3  23   3  p  1/2      -2.077462
          V      3  23   3  p  3/2      -2.016030     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204787     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050083     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738310
          Cr     4  24   2  p  3/2     -40.104717     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489592     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459292
          Cr     4  24   3  p  3/2      -2.382583     6    18    core     -

          Al     5  13   1  s  1/2    -109.410853     2     2    core     -
          Al     5  13   2  s  1/2      -6.768307     2     4    core     -
          Al     5  13   2  p  1/2      -4.011591
          Al     5  13   2  p  3/2      -3.979238     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647181     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715435
          Ti     6  22   2  p  3/2     -31.292445     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391054     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705548
          Ti     6  22   3  p  3/2      -1.657287     6    18    core     -

          V      7  23   1  s  1/2    -392.054690     2     2    core     -
          V      7  23   2  s  1/2     -43.010600     2     4    core     -
          V      7  23   2  p  1/2     -36.134883
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953396     2    12    core     -
          V      7  23   3  p  1/2      -2.096130
          V      7  23   3  p  3/2      -2.034572     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219534     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063912     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752212
          Cr     8  24   2  p  3/2     -40.118612     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501919     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471029
          Cr     8  24   3  p  3/2      -2.394244     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823941      -345271.676    -0.997
   1   1s1/2  1/2  -1   2    -109.38822429       345271.687     0.997
                                                      0.011    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161519       -23337.714    -1.000
   1   2s1/2  1/2  -1   3      -6.75159843        23337.709     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96237819        -3544.025    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237160        -1181.946    -0.333
   1   2p1/2 -1/2   1   5      -3.99468877        -6004.833     0.332
   1   2p3/2  1/2  -2   3      -3.96236501         1180.738     0.334
   1   2p1/2  1/2   1   3      -3.99469536         6006.040    -0.334
   1   2p3/2  3/2  -2   3      -3.96235843         3544.026     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    -355.62264420     -1761355.476    -0.992
   2   1s1/2  1/2  -1   2    -355.62264012      1761355.494     0.992
                                                      0.017    -0.000

   2   2s1/2 -1/2  -1   8     -38.13332688      -154129.465    -0.999
   2   2s1/2  1/2  -1   3     -38.13317001       154130.303     0.999
                                                      0.838    -0.000

   2   2p3/2 -3/2  -2  10     -31.26616061       -25846.381    -0.998
   2   2p3/2 -1/2  -2   3     -31.26611884        -8617.623    -0.333
   2   2p1/2 -1/2   1   5     -31.68907797       -45066.008     0.332
   2   2p3/2  1/2  -2   3     -31.26607707         8613.347     0.333
   2   2p1/2  1/2   1   3     -31.68911894        45070.140    -0.332
   2   2p3/2  3/2  -2   2     -31.26603532        25846.523     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37073738       -21222.758    -1.000
   2   3s1/2  1/2  -1   3      -3.37028366        21222.598     1.000
                                                     -0.159     0.000

   2   3p3/2 -3/2  -2  14      -1.63871222        -2966.718    -1.000
   2   3p3/2 -1/2  -2   4      -1.63856247         -996.735    -0.325
   2   3p1/2 -1/2   1   5      -1.68651810        -5179.827     0.325
   2   3p3/2  1/2  -2   3      -1.63841366          981.272     0.341
   2   3p1/2  1/2   1   3      -1.68666720         5195.329    -0.341
   2   3p3/2  3/2  -2   3      -1.63826575         2966.675     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.690
                                      (S)             0.696
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000316

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03156964     -2023733.297    -0.991
   3   1s1/2  1/2  -1   2    -392.03156253      2023733.422     0.991
                                                      0.125    -0.000

   3   2s1/2 -1/2  -1   7     -42.98734070      -180155.588    -0.998
   3   2s1/2  1/2  -1   3     -42.98644776       180160.489     0.998
                                                      4.901    -0.000

   3   2p3/2 -3/2  -2   9     -35.59131368       -30275.704    -0.998
   3   2p3/2 -1/2  -2   3     -35.59107886       -10103.503    -0.332
   3   2p1/2 -1/2   1   5     -36.11113969       -53002.470     0.331
   3   2p3/2  1/2  -2   3     -35.59084423        10080.621     0.334
   3   2p1/2  1/2   1   3     -36.11136945        53024.512    -0.333
   3   2p3/2  3/2  -2   3     -35.59060982        30276.533     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93480411       -25389.421    -1.000
   3   3s1/2  1/2  -1   3      -3.93248320        25387.894     1.000
                                                     -1.527     0.000

   3   3p3/2 -3/2  -2  14      -2.01716536        -3599.558    -1.000
   3   3p3/2 -1/2  -2   4      -2.01638937        -1239.226    -0.300
   3   3p1/2 -1/2   1   5      -2.07710136        -6282.765     0.300
   3   3p3/2  1/2  -2   4      -2.01563276         1164.389     0.365
   3   3p1/2  1/2   1   4      -2.07786023         6357.954    -0.365
   3   3p3/2  3/2  -2   3      -2.01489417         3599.198     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.480
                                      (S)             3.499
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000679

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20479608     -2312159.405    -0.990
   4   1s1/2  1/2  -1   2    -430.20477801      2312159.775     0.990
                                                      0.370    -0.000

   4   2s1/2 -1/2  -1   7     -48.05117898      -209103.125    -0.998
   4   2s1/2  1/2  -1   3     -48.04898610       209115.300     0.998
                                                     12.175    -0.000

   4   2p3/2 -3/2  -2   9     -40.10557722       -35185.519    -0.998
   4   2p3/2 -1/2  -2   3     -40.10500278       -11755.655    -0.330
   4   2p1/2 -1/2   1   5     -40.73803069       -61857.359     0.329
   4   2p3/2  1/2  -2   3     -40.10442935        11702.256     0.335
   4   2p1/2  1/2   1   3     -40.73859150        61908.670    -0.334
   4   2p3/2  3/2  -2   3     -40.10385694        35187.574     0.998
                                                     -0.031    -0.000

   4   3s1/2 -1/2  -1  11      -4.49217030       -29942.651    -1.000
   4   3s1/2  1/2  -1   3      -4.48701404        29937.419     1.000
                                                     -5.232     0.000

   4   3p3/2 -3/2  -2  14      -2.38509022        -4285.047    -1.000
   4   3p3/2 -1/2  -2   4      -2.38334419        -1514.609    -0.273
   4   3p1/2 -1/2   1   5      -2.45852731        -7475.358     0.273
   4   3p3/2  1/2  -2   4      -2.38167603         1356.735     0.389
   4   3p1/2  1/2   1   4      -2.46020300         7634.410    -0.389
   4   3p3/2  3/2  -2   3      -2.38007618         4283.867     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.280
                                      (S)             7.313
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000599

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085057      -345275.159    -0.997
   5   1s1/2  1/2  -1   2    -109.41085561       345275.172     0.997
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830553       -23350.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76830835        23350.208     1.000
                                                      0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923634        -3547.012    -1.000
   5   2p3/2 -1/2  -2   4      -3.97923723        -1182.256    -0.333
   5   2p1/2 -1/2   1   5      -4.01159119        -6010.532     0.333
   5   2p3/2  1/2  -2   3      -3.97923812         1182.420     0.333
   5   2p1/2  1/2   1   3      -4.01159029         6010.366    -0.333
   5   2p3/2  3/2  -2   2      -3.97923900         3547.015     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64718489     -1761353.817    -0.992
   6   1s1/2  1/2  -1   2    -355.64717646      1761353.855     0.992
                                                      0.038    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981775      -154128.776    -0.999
   6   2s1/2  1/2  -1   2     -38.15979721       154128.847     0.999
                                                      0.071    -0.000

   6   2p3/2 -3/2  -2  10     -31.29245510       -25845.909    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244851        -8615.643    -0.333
   6   2p1/2 -1/2   1   5     -31.71543170       -45066.782     0.332
   6   2p3/2  1/2  -2   3     -31.29244192         8614.967     0.333
   6   2p1/2  1/2   1   3     -31.71543824        45067.447    -0.332
   6   2p3/2  3/2  -2   2     -31.29243533        25845.920     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108803       -21256.150    -1.000
   6   3s1/2  1/2  -1   3      -3.39101904        21256.211     1.000
                                                      0.061    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732441        -2974.421    -1.000
   6   3p3/2 -1/2  -2   3      -1.65729951         -992.770    -0.332
   6   3p1/2 -1/2   1   5      -1.70553538        -5199.592     0.332
   6   3p3/2  1/2  -2   3      -1.65727464          990.192     0.335
   6   3p1/2  1/2   1   3      -1.70556011         5202.144    -0.334
   6   3p3/2  3/2  -2   3      -1.65724979         2974.447     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.169
                                      (S)             0.170
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000158

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05469214     -2023733.639    -0.991
   7   1s1/2  1/2  -1   2    -392.05468715      2023733.625     0.991
                                                     -0.014     0.000

   7   2s1/2 -1/2  -1   7     -43.01045140      -180158.961    -0.998
   7   2s1/2  1/2  -1   3     -43.01074886       180157.295     0.998
                                                     -1.666     0.000

   7   2p3/2 -3/2  -2   9     -35.61447781       -30276.131    -0.998
   7   2p3/2 -1/2  -2   3     -35.61455496       -10088.236    -0.333
   7   2p1/2 -1/2   1   5     -36.13492107       -53016.891     0.332
   7   2p3/2  1/2  -2   3     -35.61463214        10095.762     0.332
   7   2p1/2  1/2   1   3     -36.13484557        53009.652    -0.331
   7   2p3/2  3/2  -2   3     -35.61470934        30275.848     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95301484       -25413.640    -1.000
   7   3s1/2  1/2  -1   3      -3.95377754        25414.221     1.000
                                                      0.581    -0.000

   7   3p3/2 -3/2  -2  14      -2.03420084        -3605.467    -1.000
   7   3p3/2 -1/2  -2   4      -2.03444597        -1189.856    -0.344
   7   3p1/2 -1/2   1   5      -2.09625636        -6344.913     0.344
   7   3p3/2  1/2  -2   3      -2.03469307         1214.265     0.322
   7   3p1/2  1/2   1   3      -2.09600837         6320.361    -0.322
   7   3p3/2  3/2  -2   3      -2.03494218         3605.612     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.094
                                      (S)            -1.100
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000141

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21952243     -2312162.700    -0.990
   8   1s1/2  1/2  -1   2    -430.21954647      2312161.891     0.990
                                                     -0.809     0.000

   8   2s1/2 -1/2  -1   7     -48.06142753      -209124.297    -0.998
   8   2s1/2  1/2  -1   3     -48.06639690       209096.626     0.998
                                                    -27.671     0.000

   8   2p3/2 -3/2  -2   9     -40.11666570       -35189.200    -0.998
   8   2p3/2 -1/2  -2   4     -40.11795802       -11669.088    -0.338
   8   2p1/2 -1/2   1   5     -40.75285116       -61941.173     0.337
   8   2p3/2  1/2  -2   3     -40.11925551        11789.912     0.327
   8   2p1/2  1/2   1   3     -40.75158240        61825.094    -0.326
   8   2p3/2  3/2  -2   3     -40.12055821        35184.526     0.998
                                                      0.071     0.000

   8   3s1/2 -1/2  -1  11      -4.49609376       -29946.883    -1.000
   8   3s1/2  1/2  -1   3      -4.50774436        29958.947     1.000
                                                     12.064    -0.000

   8   3p3/2 -3/2  -2  14      -2.38858374        -4286.546    -1.000
   8   3p3/2 -1/2  -2   4      -2.39200403        -1287.795    -0.454
   8   3p1/2 -1/2   1   5      -2.47327788        -7711.110     0.454
   8   3p3/2  1/2  -2   4      -2.39574147         1646.668     0.193
   8   3p1/2  1/2   1   4      -2.46952306         7349.509    -0.193
   8   3p3/2  3/2  -2   3      -2.39990484         4289.274     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.344
                                      (S)           -16.416
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001092


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324665485
                  INT       -0.0324665485     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001220069
                  INT       -0.0001220069     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030408
                  INT        0.0000030408     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241480062
                  INT       -0.0241480062     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003958482
                  INT       -0.0003958482     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000725729
                  INT       -0.0000725729     RAT   1.0000000000
 IT   3  charge   DNS        0.0010587555
                  INT        0.0010587555     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025041747
                  INT       -0.0025041747     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000487209
                  INT        0.0000487209     RAT   1.0000000000
 IT   4  charge   DNS        0.0151797288
                  INT        0.0151797288     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027610051
                  INT       -0.0027610051     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000081002
                  INT       -0.0000081002     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329314251
                  INT       -0.0329314251     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001420180
                  INT       -0.0001420180     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000055
                  INT        0.0000000055     RAT   1.0000000032
 IT   6  charge   DNS       -0.0499928572
                  INT       -0.0499928572     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006228438
                  INT       -0.0006228438     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000133213
                  INT        0.0000133213     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435789640
                  INT       -0.0435789640     RAT   1.0000000000
 IT   7  spin     DNS        0.0000221232
                  INT        0.0000221232     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000508160
                  INT       -0.0000508160     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275938973
                  INT       -0.0275938973     RAT   1.0000000000
 IT   8  spin     DNS        0.0042526391
                  INT        0.0042526391     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002599833
                  INT       -0.0002599833     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000032298
 <SCF>:     TOTDOSEF    30.2928025804  TOTDOSEFX   30.2928025804

 <CHRDNS>:  TOTNOS       9.0000032298  DQ           0.0000032298
 <CHRDNS>:  TOTDOS      30.2928025804  TOTDOSX     30.2928025804


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000323 els.
 E_F CORRECTION     -0.00000011
 NEW FERMI ENERGY    0.69921714


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0010  -0.0004  -0.00000  0.00000    -1.26 s      0.01
  p    1.5614   1.5347    0.0106  -0.0007   0.00039 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0211   0.0006  -0.00106 -0.00001    -0.01 cor    0.01
  f    0.3699   0.0596    0.0045   0.0005  -0.00024  0.00001   -0.01
 sum   3.5372   2.9681    0.0372  -0.0000  -0.00092 -0.00001    -1.28 v+c   -1.27
 E_band         1.28636681 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1658   0.5636    0.0004  -0.0003  -0.00000  0.00000    -1.74 s      0.70
  p    2.6634   0.6619   -0.0157  -0.0004   0.00011 -0.00003    -0.03 ns    -0.01
  d   17.3246   2.6044   -0.4852  -0.0073   0.02302 -0.00028    -0.04 cor    0.69
  f    0.3788   0.0666    0.0044   0.0004  -0.00018  0.00001   -0.01
 sum  20.5326   3.8965   -0.4961  -0.0075   0.02295 -0.00029    -1.82 v+c   -1.13
 E_band         2.21884577 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0006  -0.0007  -0.00000  0.00000    -3.72 s      3.50
  p    2.4772   0.7278   -0.0085  -0.0010   0.00019 -0.00002    -0.02 ns    -0.02
  d   17.8007   3.5920   -0.2568  -0.0357   0.00876  0.00051     0.26 cor    3.48
  f    0.3654   0.0633    0.0043   0.0004  -0.00019  0.00001   -0.01
 sum  20.8039   4.9896   -0.2604  -0.0370   0.00876  0.00050    -3.48 v+c    0.00
 E_band         2.86844443 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0007  -0.0010  -0.00000  0.00000    -5.95 s      7.31
  p    2.4102   0.7692   -0.0051  -0.0015   0.00021 -0.00002    -0.00 ns    -0.03
  d   16.2537   4.5988    0.1883  -0.0721  -0.01621  0.00063     0.54 cor    7.28
  f    0.3523   0.0605    0.0041   0.0004  -0.00018  0.00001   -0.01
 sum  19.1763   6.0683    0.1881  -0.0743  -0.01618  0.00062    -5.42 v+c    1.86
 E_band         3.50214331 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0045   0.0003  -0.00000 -0.00000     0.93 s      0.03
  p    1.4927   1.5392    0.0113  -0.0002  -0.00020  0.00001     0.00 ns    -0.00
  d    1.9196   0.3695   -0.0092  -0.0012   0.00079 -0.00000     0.01 cor    0.03
  f    0.3390   0.0626   -0.0014  -0.0004   0.00007 -0.00000    0.00
 sum   3.9905   3.0118    0.0052  -0.0015   0.00066  0.00000     0.95 v+c    0.98
 E_band         1.26499576 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0040  -0.0001  -0.00000  0.00000    -0.44 s      0.17
  p    2.0725   0.7246    0.0055  -0.0010  -0.00025  0.00001     0.02 ns    -0.00
  d   11.9364   2.5905    0.1761  -0.0017  -0.00797  0.00008     0.02 cor    0.17
  f    0.3699   0.0687   -0.0012  -0.0004   0.00006 -0.00000    0.00
 sum  14.5957   3.9358    0.1844  -0.0032  -0.00816  0.00008    -0.39 v+c   -0.22
 E_band         2.16202487 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0040   0.0001  -0.00000 -0.00000     0.57 s     -1.10
  p    1.9756   0.7830    0.0067  -0.0007  -0.00026  0.00001     0.01 ns     0.01
  d   16.7998   3.5852    0.3169   0.0120  -0.01024 -0.00034    -0.14 cor   -1.09
  f    0.3551   0.0657   -0.0012  -0.0004   0.00006 -0.00000    0.00
 sum  19.3496   5.0266    0.3264   0.0110  -0.01044 -0.00033     0.45 v+c   -0.64
 E_band         2.80467157 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0040   0.0016  -0.00000 -0.00000     9.43 s    -16.42
  p    1.9605   0.8148    0.0044   0.0016  -0.00021 -0.00001    -0.03 ns     0.07
  d   21.2447   4.6078    0.3858   0.1627   0.05480 -0.00227    -1.55 cor  -16.34
  f    0.3410   0.0627   -0.0010  -0.0003   0.00006 -0.00000    0.00
 sum  23.7712   6.1068    0.3931   0.1656   0.05465 -0.00228     7.85 v+c   -8.50
 E_band         3.45544795 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2928   9.0000             0.0115           -0.00035
 E_band         4.88408615 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968063214847266     
 <SCF>:   QEL    21.896524986685904     
 <SCF>:   QEL    22.989640083750366     
 <SCF>:   QEL    24.068267646728419     
 <SCF>:   QEL    13.011781661065932     
 <SCF>:   QEL    21.935766696696291     
 <SCF>:   QEL    23.026580415707596     
 <SCF>:   QEL    24.106798245164914     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96806  -0.03194  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89652  -0.10348   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827   0.00000    1  -0.00714   0.00500
       5   721  13  13.01178   0.01178  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93577  -0.06423  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02658   0.02658   0.00000    2   0.00714  -0.00500
       8   721  24  24.10680   0.10680   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211382

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  6.6303D-05     B =  6.6196D-06
     rms-error for type  2:  V =  5.0748D-05     B =  1.1337D-05
     rms-error for type  3:  V =  3.7620D-05     B =  5.0331D-05
     rms-error for type  4:  V =  8.1051D-05     B =  1.5785D-04
     rms-error for type  5:  V =  1.2209D-04     B =  1.3841D-05
     rms-error for type  6:  V =  2.5127D-05     B =  1.8950D-05
     rms-error for type  7:  V =  2.3885D-05     B =  1.1069D-04
     rms-error for type  8:  V =  5.5734D-05     B =  2.1386D-04
     iter.  54     average:  V =  1.2209D-04     B =  2.1386D-04

     execution time for last iteration        13.666 sec


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


 *******************************************************************************
  54 ERR 0.122E-03 0.214E-03 EF  0.69922 -0.00000 D  30.293 M   0.0115  -0.0004
     ETOT      -3090.30211382    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388228     2     2    core     -
          Al     1  13   2  s  1/2      -6.751607     2     4    core     -
          Al     1  13   2  p  1/2      -3.994693
          Al     1  13   2  p  3/2      -3.962369     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622615     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133237     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689085
          Ti     2  22   2  p  3/2     -31.266085     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370510     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686592
          Ti     2  22   3  p  3/2      -1.638489     6    18    core     -

          V      3  23   1  s  1/2    -392.031544     2     2    core     -
          V      3  23   2  s  1/2     -42.986885     2     4    core     -
          V      3  23   2  p  1/2     -36.111244
          V      3  23   2  p  3/2     -35.590951     6    10    core     -
          V      3  23   3  s  1/2      -3.933644     2    12    core     -
          V      3  23   3  p  1/2      -2.077463
          V      3  23   3  p  3/2      -2.016031     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204749     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050068     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738293
          Cr     4  24   2  p  3/2     -40.104700     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489593     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459293
          Cr     4  24   3  p  3/2      -2.382584     6    18    core     -

          Al     5  13   1  s  1/2    -109.410853     2     2    core     -
          Al     5  13   2  s  1/2      -6.768308     2     4    core     -
          Al     5  13   2  p  1/2      -4.011592
          Al     5  13   2  p  3/2      -3.979239     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647165     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159803     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715429
          Ti     6  22   2  p  3/2     -31.292440     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391054     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705549
          Ti     6  22   3  p  3/2      -1.657288     6    18    core     -

          V      7  23   1  s  1/2    -392.054674     2     2    core     -
          V      7  23   2  s  1/2     -43.010595     2     4    core     -
          V      7  23   2  p  1/2     -36.134877
          V      7  23   2  p  3/2     -35.614588     6    10    core     -
          V      7  23   3  s  1/2      -3.953397     2    12    core     -
          V      7  23   3  p  1/2      -2.096131
          V      7  23   3  p  3/2      -2.034572     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219499     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063901     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752197
          Cr     8  24   2  p  3/2     -40.118598     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501921     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471030
          Cr     8  24   3  p  3/2      -2.394246     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823590      -345271.669    -0.997
   1   1s1/2  1/2  -1   2    -109.38822071       345271.680     0.997
                                                      0.011    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161591       -23337.713    -1.000
   1   2s1/2  1/2  -1   3      -6.75159906        23337.707     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96237885        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237223        -1181.950    -0.333
   1   2p1/2 -1/2   1   5      -3.99468935        -6004.829     0.332
   1   2p3/2  1/2  -2   3      -3.96236560         1180.734     0.334
   1   2p1/2  1/2   1   3      -3.99469598         6006.043    -0.334
   1   2p3/2  3/2  -2   3      -3.96235898         3544.026     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.005
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62261749     -1761355.456    -0.992
   2   1s1/2  1/2  -1   2    -355.62261341      1761355.473     0.992
                                                      0.017    -0.000

   2   2s1/2 -1/2  -1   8     -38.13331473      -154129.438    -0.999
   2   2s1/2  1/2  -1   3     -38.13315929       154130.268     0.999
                                                      0.830    -0.000

   2   2p3/2 -3/2  -2  10     -31.26614690       -25846.375    -0.998
   2   2p3/2 -1/2  -2   3     -31.26610550        -8617.601    -0.333
   2   2p1/2 -1/2   1   5     -31.68906487       -45066.015     0.332
   2   2p3/2  1/2  -2   3     -31.26606411         8613.364     0.333
   2   2p1/2  1/2   1   3     -31.68910548        45070.109    -0.332
   2   2p3/2  3/2  -2   2     -31.26602273        25846.516     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37073505       -21222.746    -1.000
   2   3s1/2  1/2  -1   3      -3.37028556        21222.588     1.000
                                                     -0.158     0.000

   2   3p3/2 -3/2  -2  14      -1.63871010        -2966.716    -1.000
   2   3p3/2 -1/2  -2   4      -1.63856176         -996.659    -0.325
   2   3p1/2 -1/2   1   5      -1.68651872        -5179.898     0.325
   2   3p3/2  1/2  -2   3      -1.63841434          981.342     0.341
   2   3p1/2  1/2   1   3      -1.68666642         5195.255    -0.341
   2   3p3/2  3/2  -2   3      -1.63826781         2966.673     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.683
                                      (S)             0.688
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000313

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03154708     -2023733.278    -0.991
   3   1s1/2  1/2  -1   2    -392.03153997      2023733.403     0.991
                                                      0.125    -0.000

   3   2s1/2 -1/2  -1   7     -42.98732928      -180155.573    -0.998
   3   2s1/2  1/2  -1   3     -42.98644143       180160.446     0.998
                                                      4.873    -0.000

   3   2p3/2 -3/2  -2   9     -35.59130124       -30275.700    -0.998
   3   2p3/2 -1/2  -2   3     -35.59106774       -10103.436    -0.332
   3   2p1/2 -1/2   1   5     -36.11112977       -53002.522     0.331
   3   2p3/2  1/2  -2   3     -35.59083445        10080.684     0.334
   3   2p1/2  1/2   1   3     -36.11135823        53024.438    -0.333
   3   2p3/2  3/2  -2   3     -35.59060137        30276.524     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93479826       -25389.410    -1.000
   3   3s1/2  1/2  -1   3      -3.93249057        25387.891     1.000
                                                     -1.518     0.000

   3   3p3/2 -3/2  -2  14      -2.01715968        -3599.555    -1.000
   3   3p3/2 -1/2  -2   4      -2.01638821        -1238.990    -0.300
   3   3p1/2 -1/2   1   5      -2.07710407        -6283.000     0.300
   3   3p3/2  1/2  -2   4      -2.01563591         1164.579     0.365
   3   3p1/2  1/2   1   4      -2.07785862         6357.760    -0.365
   3   3p3/2  3/2  -2   3      -2.01490142         3599.198     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.460
                                      (S)             3.479
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000675

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20475828     -2312159.373    -0.990
   4   1s1/2  1/2  -1   2    -430.20474034      2312159.739     0.990
                                                      0.366    -0.000

   4   2s1/2 -1/2  -1   7     -48.05115472      -209103.130    -0.998
   4   2s1/2  1/2  -1   3     -48.04898218       209115.192     0.998
                                                     12.062    -0.000

   4   2p3/2 -3/2  -2   9     -40.10555235       -35185.517    -0.998
   4   2p3/2 -1/2  -2   3     -40.10498324       -11755.401    -0.330
   4   2p1/2 -1/2   1   5     -40.73801613       -61857.578     0.329
   4   2p3/2  1/2  -2   3     -40.10441512        11702.498     0.335
   4   2p1/2  1/2   1   3     -40.73857174        61908.415    -0.334
   4   2p3/2  3/2  -2   3     -40.10384800        35187.553     0.998
                                                     -0.031    -0.000

   4   3s1/2 -1/2  -1  11      -4.49214737       -29942.618    -1.000
   4   3s1/2  1/2  -1   3      -4.48703876        29937.437     1.000
                                                     -5.181     0.000

   4   3p3/2 -3/2  -2  14      -2.38506786        -4285.040    -1.000
   4   3p3/2 -1/2  -2   4      -2.38333865        -1513.740    -0.274
   4   3p1/2 -1/2   1   5      -2.45853442        -7476.230     0.274
   4   3p3/2  1/2  -2   4      -2.38168582         1357.328     0.389
   4   3p1/2  1/2   1   4      -2.46019471         7633.809    -0.389
   4   3p3/2  3/2  -2   3      -2.38010010         4283.872     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.214
                                      (S)             7.247
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000594

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085063      -345275.154    -0.997
   5   1s1/2  1/2  -1   2    -109.41085551       345275.167     0.997
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830653       -23350.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76830917        23350.210     1.000
                                                      0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923751        -3547.013    -1.000
   5   2p3/2 -1/2  -2   4      -3.97923833        -1182.263    -0.333
   5   2p1/2 -1/2   1   6      -4.01159223        -6010.526     0.333
   5   2p3/2  1/2  -2   3      -3.97923915         1182.413     0.333
   5   2p1/2  1/2   1   3      -4.01159140         6010.372    -0.333
   5   2p3/2  3/2  -2   2      -3.97923997         3547.016     1.000
                                                     -0.000     0.000

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


          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    -355.64716942     -1761353.801    -0.992
   6   1s1/2  1/2  -1   2    -355.64716106      1761353.839     0.992
                                                      0.038    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981478      -154128.748    -0.999
   6   2s1/2  1/2  -1   2     -38.15979172       154128.833     0.999
                                                      0.085    -0.000

   6   2p3/2 -3/2  -2  10     -31.29245066       -25845.904    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244341        -8615.675    -0.333
   6   2p1/2 -1/2   1   5     -31.71542587       -45066.742     0.332
   6   2p3/2  1/2  -2   3     -31.29243617         8614.932     0.333
   6   2p1/2  1/2   1   3     -31.71543305        45067.471    -0.332
   6   2p3/2  3/2  -2   2     -31.29242892        25845.917     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39109268       -21256.151    -1.000
   6   3s1/2  1/2  -1   3      -3.39101620        21256.210     1.000
                                                      0.059    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732894        -2974.422    -1.000
   6   3p3/2 -1/2  -2   4      -1.65730158         -992.899    -0.332
   6   3p1/2 -1/2   1   5      -1.70553499        -5199.463     0.332
   6   3p3/2  1/2  -2   3      -1.65727424          990.064     0.335
   6   3p1/2  1/2   1   3      -1.70556219         5202.271    -0.335
   6   3p3/2  3/2  -2   3      -1.65724694         2974.446     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.181
                                      (S)             0.182
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000162

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05467607     -2023733.623    -0.991
   7   1s1/2  1/2  -1   2    -392.05467101      2023733.607     0.991
                                                     -0.016     0.000

   7   2s1/2 -1/2  -1   7     -43.01043986      -180158.977    -0.998
   7   2s1/2  1/2  -1   3     -43.01075096       180157.235     0.998
                                                     -1.743     0.000

   7   2p3/2 -3/2  -2   9     -35.61446649       -30276.132    -0.998
   7   2p3/2 -1/2  -2   3     -35.61454720       -10088.061    -0.333
   7   2p1/2 -1/2   1   5     -36.13491674       -53017.049     0.332
   7   2p3/2  1/2  -2   3     -35.61462794        10095.934     0.332
   7   2p1/2  1/2   1   3     -36.13483775        53009.476    -0.331
   7   2p3/2  3/2  -2   3     -35.61470871        30275.836     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95299806       -25413.627    -1.000
   7   3s1/2  1/2  -1   3      -3.95379609        25414.234     1.000
                                                      0.607    -0.000

   7   3p3/2 -3/2  -2  14      -2.03418435        -3605.464    -1.000
   7   3p3/2 -1/2  -2   4      -2.03444080        -1189.309    -0.344
   7   3p1/2 -1/2   1   5      -2.09626309        -6345.464     0.344
   7   3p3/2  1/2  -2   3      -2.03469940         1214.854     0.322
   7   3p1/2  1/2   1   3      -2.09600356         6319.769    -0.322
   7   3p3/2  3/2  -2   3      -2.03496020         3605.615     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.146
                                      (S)            -1.152
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000150

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21948719     -2312162.663    -0.990
   8   1s1/2  1/2  -1   2    -430.21951108      2312161.859     0.990
                                                     -0.804     0.000

   8   2s1/2 -1/2  -1   7     -48.06143039      -209124.166    -0.998
   8   2s1/2  1/2  -1   3     -48.06637102       209096.655     0.998
                                                    -27.511     0.000

   8   2p3/2 -3/2  -2   9     -40.11666264       -35189.175    -0.998
   8   2p3/2 -1/2  -2   4     -40.11794753       -11669.427    -0.338
   8   2p1/2 -1/2   1   5     -40.75283290       -61940.824     0.337
   8   2p3/2  1/2  -2   3     -40.11923751        11789.552     0.327
   8   2p1/2  1/2   1   3     -40.75157147        61825.416    -0.326
   8   2p3/2  3/2  -2   3     -40.12053265        35184.528     0.998
                                                      0.070     0.000

   8   3s1/2 -1/2  -1  11      -4.49612929       -29946.915    -1.000
   8   3s1/2  1/2  -1   3      -4.50771235        29958.910     1.000
                                                     11.995    -0.000

   8   3p3/2 -3/2  -2  14      -2.38861810        -4286.554    -1.000
   8   3p3/2 -1/2  -2   4      -2.39202048        -1288.419    -0.454
   8   3p1/2 -1/2   1   5      -2.47326443        -7710.477     0.453
   8   3p3/2  1/2  -2   4      -2.39573665         1645.176     0.194
   8   3p1/2  1/2   1   4      -2.46953097         7351.008    -0.194
   8   3p3/2  3/2  -2   3      -2.39987353         4289.266     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.249
                                      (S)           -16.320
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001085


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324667609
                  INT       -0.0324667609     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001220111
                  INT       -0.0001220111     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030416
                  INT        0.0000030416     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241461839
                  INT       -0.0241461839     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003908872
                  INT       -0.0003908872     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000725395
                  INT       -0.0000725395     RAT   1.0000000000
 IT   3  charge   DNS        0.0010593555
                  INT        0.0010593555     RAT   1.0000000000
 IT   3  spin     DNS       -0.0024910713
                  INT       -0.0024910713     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000482682
                  INT        0.0000482682     RAT   1.0000000000
 IT   4  charge   DNS        0.0151802785
                  INT        0.0151802785     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027482473
                  INT       -0.0027482473     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000080213
                  INT       -0.0000080213     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329314687
                  INT       -0.0329314687     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001415368
                  INT       -0.0001415368     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000004
                  INT       -0.0000000004     RAT   1.0000000055
 IT   6  charge   DNS       -0.0499929907
                  INT       -0.0499929907     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006224542
                  INT       -0.0006224542     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000132676
                  INT        0.0000132676     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435794639
                  INT       -0.0435794639     RAT   1.0000000000
 IT   7  spin     DNS        0.0000243376
                  INT        0.0000243376     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000511007
                  INT       -0.0000511007     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275963930
                  INT       -0.0275963930     RAT   1.0000000000
 IT   8  spin     DNS        0.0042223037
                  INT        0.0042223037     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002586709
                  INT       -0.0002586709     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000236946
 <SCF>:     TOTDOSEF    30.2926187268  TOTDOSEFX   30.2926187268

 <CHRDNS>:  TOTNOS       9.0000236946  DQ           0.0000236946
 <CHRDNS>:  TOTDOS      30.2926187268  TOTDOSX     30.2926187268


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002369 els.
 E_F CORRECTION     -0.00000078
 NEW FERMI ENERGY    0.69921635


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0010  -0.0004  -0.00000  0.00000    -1.26 s      0.01
  p    1.5614   1.5347    0.0105  -0.0007   0.00038 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0210   0.0006  -0.00106 -0.00001    -0.01 cor    0.01
  f    0.3699   0.0596    0.0045   0.0005  -0.00024  0.00001   -0.01
 sum   3.5372   2.9681    0.0369  -0.0000  -0.00091 -0.00001    -1.27 v+c   -1.27
 E_band         1.28636481 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1657   0.5636    0.0004  -0.0003  -0.00000  0.00000    -1.74 s      0.69
  p    2.6633   0.6619   -0.0158  -0.0004   0.00011 -0.00003    -0.03 ns    -0.01
  d   17.3244   2.6044   -0.4832  -0.0072   0.02290 -0.00028    -0.04 cor    0.68
  f    0.3788   0.0666    0.0043   0.0004  -0.00018  0.00001   -0.01
 sum  20.5323   3.8965   -0.4943  -0.0075   0.02283 -0.00029    -1.81 v+c   -1.13
 E_band         2.21884551 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0006  -0.0007  -0.00000  0.00000    -3.71 s      3.48
  p    2.4771   0.7278   -0.0086  -0.0010   0.00019 -0.00002    -0.02 ns    -0.02
  d   17.8003   3.5920   -0.2563  -0.0355   0.00874  0.00051     0.26 cor    3.46
  f    0.3654   0.0633    0.0043   0.0004  -0.00019  0.00001   -0.01
 sum  20.8035   4.9896   -0.2601  -0.0368   0.00875  0.00050    -3.47 v+c   -0.01
 E_band         2.86844326 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0007  -0.0010  -0.00000  0.00000    -5.91 s      7.25
  p    2.4101   0.7692   -0.0052  -0.0015   0.00021 -0.00002    -0.00 ns    -0.03
  d   16.2535   4.5988    0.1856  -0.0716  -0.01603  0.00063     0.53 cor    7.21
  f    0.3523   0.0605    0.0041   0.0004  -0.00018  0.00001   -0.01
 sum  19.1761   6.0683    0.1852  -0.0737  -0.01600  0.00062    -5.38 v+c    1.83
 E_band         3.50214198 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0045   0.0003  -0.00000 -0.00000     0.92 s      0.03
  p    1.4927   1.5392    0.0112  -0.0002  -0.00020  0.00001     0.00 ns    -0.00
  d    1.9196   0.3695   -0.0092  -0.0012   0.00079 -0.00000     0.01 cor    0.03
  f    0.3390   0.0626   -0.0014  -0.0004   0.00007 -0.00000    0.00
 sum   3.9905   3.0118    0.0051  -0.0015   0.00065  0.00000     0.94 v+c    0.97
 E_band         1.26499443 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0039  -0.0001  -0.00000  0.00000    -0.45 s      0.18
  p    2.0725   0.7246    0.0054  -0.0010  -0.00025  0.00001     0.02 ns    -0.00
  d   11.9363   2.5905    0.1746  -0.0017  -0.00792  0.00008     0.02 cor    0.18
  f    0.3699   0.0687   -0.0012  -0.0004   0.00006 -0.00000    0.00
 sum  14.5956   3.9358    0.1827  -0.0033  -0.00810  0.00008    -0.40 v+c   -0.22
 E_band         2.16202262 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0040   0.0001  -0.00000 -0.00000     0.60 s     -1.15
  p    1.9755   0.7830    0.0065  -0.0007  -0.00026  0.00001     0.01 ns     0.01
  d   16.7996   3.5852    0.3157   0.0123  -0.01015 -0.00034    -0.14 cor   -1.15
  f    0.3551   0.0657   -0.0012  -0.0004   0.00006 -0.00000    0.00
 sum  19.3494   5.0266    0.3250   0.0113  -0.01034 -0.00034     0.47 v+c   -0.67
 E_band         2.80466670 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0039   0.0016  -0.00000 -0.00000     9.37 s    -16.32
  p    1.9605   0.8148    0.0042   0.0016  -0.00021 -0.00001    -0.03 ns     0.07
  d   21.2452   4.6078    0.3839   0.1618   0.05445 -0.00226    -1.55 cor  -16.25
  f    0.3410   0.0627   -0.0010  -0.0003   0.00006 -0.00000    0.00
 sum  23.7717   6.1068    0.3911   0.1646   0.05430 -0.00227     7.80 v+c   -8.45
 E_band         3.45544635 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2926   9.0000             0.0116           -0.00035
 E_band         4.88408189 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968063808341421     
 <SCF>:   QEL    21.896528447404513     
 <SCF>:   QEL    22.989643217738895     
 <SCF>:   QEL    24.068267459725785     
 <SCF>:   QEL    13.011785102782904     
 <SCF>:   QEL    21.935767331624938     
 <SCF>:   QEL    23.026577119445992     
 <SCF>:   QEL    24.106794949840932     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96806  -0.03194   0.00000    1  -0.00714   0.00500
       2   721  22  21.89653  -0.10347  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01179   0.01179  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93577  -0.06423   0.00000    2   0.00714  -0.00500
       7   721  23  23.02658   0.02658   0.00000    2   0.00714  -0.00500
       8   721  24  24.10679   0.10679  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211386

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  5.4398D-05     B =  7.4139D-06
     rms-error for type  2:  V =  2.1403D-05     B =  7.5942D-06
     rms-error for type  3:  V =  2.9313D-05     B =  4.6696D-05
     rms-error for type  4:  V =  4.7137D-05     B =  1.4395D-04
     rms-error for type  5:  V =  5.4907D-05     B =  1.6282D-05
     rms-error for type  6:  V =  1.4089D-05     B =  6.7863D-06
     rms-error for type  7:  V =  1.6399D-05     B =  6.5333D-05
     rms-error for type  8:  V =  1.9100D-05     B =  2.1596D-04
     iter.  55     average:  V =  5.4907D-05     B =  2.1596D-04

     execution time for last iteration        13.674 sec


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


 *******************************************************************************
  55 ERR 0.549E-04 0.216E-03 EF  0.69922 -0.00000 D  30.293 M   0.0116  -0.0004
     ETOT      -3090.30211386    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388224     2     2    core     -
          Al     1  13   2  s  1/2      -6.751608     2     4    core     -
          Al     1  13   2  p  1/2      -3.994693
          Al     1  13   2  p  3/2      -3.962369     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622586     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133224     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689070
          Ti     2  22   2  p  3/2     -31.266070     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370510     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686591
          Ti     2  22   3  p  3/2      -1.638488     6    18    core     -

          V      3  23   1  s  1/2    -392.031519     2     2    core     -
          V      3  23   2  s  1/2     -42.986875     2     4    core     -
          V      3  23   2  p  1/2     -36.111232
          V      3  23   2  p  3/2     -35.590939     6    10    core     -
          V      3  23   3  s  1/2      -3.933645     2    12    core     -
          V      3  23   3  p  1/2      -2.077463
          V      3  23   3  p  3/2      -2.016031     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204710     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050054     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738275
          Cr     4  24   2  p  3/2     -40.104683     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489594     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459293
          Cr     4  24   3  p  3/2      -2.382585     6    18    core     -

          Al     5  13   1  s  1/2    -109.410853     2     2    core     -
          Al     5  13   2  s  1/2      -6.768308     2     4    core     -
          Al     5  13   2  p  1/2      -4.011592
          Al     5  13   2  p  3/2      -3.979239     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159799     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715423
          Ti     6  22   2  p  3/2     -31.292434     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391055     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705549
          Ti     6  22   3  p  3/2      -1.657289     6    18    core     -

          V      7  23   1  s  1/2    -392.054658     2     2    core     -
          V      7  23   2  s  1/2     -43.010591     2     4    core     -
          V      7  23   2  p  1/2     -36.134871
          V      7  23   2  p  3/2     -35.614582     6    10    core     -
          V      7  23   3  s  1/2      -3.953398     2    12    core     -
          V      7  23   3  p  1/2      -2.096132
          V      7  23   3  p  3/2      -2.034573     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219463     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063889     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752182
          Cr     8  24   2  p  3/2     -40.118583     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501923     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471032
          Cr     8  24   3  p  3/2      -2.394247     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823199      -345271.663    -0.997
   1   1s1/2  1/2  -1   2    -109.38821666       345271.674     0.997
                                                      0.011    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161618       -23337.710    -1.000
   1   2s1/2  1/2  -1   3      -6.75159916        23337.705     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96237903        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237234        -1181.956    -0.333
   1   2p1/2 -1/2   1   5      -3.99468939        -6004.821     0.332
   1   2p3/2  1/2  -2   3      -3.96236564         1180.728     0.334
   1   2p1/2  1/2   1   3      -3.99469608         6006.048    -0.334
   1   2p3/2  3/2  -2   3      -3.96235895         3544.025     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    -355.62258799     -1761355.435    -0.992
   2   1s1/2  1/2  -1   2    -355.62258391      1761355.451     0.992
                                                      0.017    -0.000

   2   2s1/2 -1/2  -1   8     -38.13330063      -154129.411    -0.999
   2   2s1/2  1/2  -1   3     -38.13314709       154130.231     0.999
                                                      0.820    -0.000

   2   2p3/2 -3/2  -2  10     -31.26613115       -25846.368    -0.998
   2   2p3/2 -1/2  -2   3     -31.26609026        -8617.573    -0.333
   2   2p1/2 -1/2   1   5     -31.68905000       -45066.027     0.332
   2   2p3/2  1/2  -2   3     -31.26604937         8613.388     0.333
   2   2p1/2  1/2   1   3     -31.68909011        45070.072    -0.332
   2   2p3/2  3/2  -2   2     -31.26600850        25846.508     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37073139       -21222.732    -1.000
   2   3s1/2  1/2  -1   3      -3.37028761        21222.574     1.000
                                                     -0.157     0.000

   2   3p3/2 -3/2  -2  14      -1.63870672        -2966.713    -1.000
   2   3p3/2 -1/2  -2   4      -1.63856029         -996.558    -0.325
   2   3p1/2 -1/2   1   5      -1.68651904        -5179.994     0.325
   2   3p3/2  1/2  -2   3      -1.63841476          981.436     0.341
   2   3p1/2  1/2   1   3      -1.68666485         5195.154    -0.341
   2   3p3/2  3/2  -2   3      -1.63827010         2966.671     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.674
                                      (S)             0.679
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000308

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152241     -2023733.258    -0.991
   3   1s1/2  1/2  -1   2    -392.03151531      2023733.382     0.991
                                                      0.124    -0.000

   3   2s1/2 -1/2  -1   7     -42.98731583      -180155.561    -0.998
   3   2s1/2  1/2  -1   3     -42.98643462       180160.397     0.998
                                                      4.836    -0.000

   3   2p3/2 -3/2  -2   9     -35.59128682       -30275.696    -0.998
   3   2p3/2 -1/2  -2   3     -35.59105507       -10103.348    -0.332
   3   2p1/2 -1/2   1   5     -36.11111868       -53002.592     0.331
   3   2p3/2  1/2  -2   3     -35.59082352        10080.766     0.334
   3   2p1/2  1/2   1   3     -36.11134543        53024.345    -0.333
   3   2p3/2  3/2  -2   3     -35.59059217        30276.514     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93478991       -25389.394    -1.000
   3   3s1/2  1/2  -1   3      -3.93249950        25387.888     1.000
                                                     -1.506     0.000

   3   3p3/2 -3/2  -2  14      -2.01715158        -3599.552    -1.000
   3   3p3/2 -1/2  -2   4      -2.01638602        -1238.681    -0.300
   3   3p1/2 -1/2   1   5      -2.07710693        -6283.307     0.300
   3   3p3/2  1/2  -2   4      -2.01563934         1164.827     0.365
   3   3p1/2  1/2   1   4      -2.07785584         6357.507    -0.365
   3   3p3/2  3/2  -2   3      -2.01491021         3599.198     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.434
                                      (S)             3.453
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000670

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471903     -2312159.341    -0.990
   4   1s1/2  1/2  -1   2    -430.20470123      2312159.702     0.990
                                                      0.362    -0.000

   4   2s1/2 -1/2  -1   7     -48.05112686      -209103.150    -0.998
   4   2s1/2  1/2  -1   3     -48.04898066       209115.065     0.998
                                                     11.915    -0.000

   4   2p3/2 -3/2  -2   9     -40.10552444       -35185.517    -0.998
   4   2p3/2 -1/2  -2   3     -40.10496224       -11755.074    -0.330
   4   2p1/2 -1/2   1   5     -40.73800165       -61857.868     0.329
   4   2p3/2  1/2  -2   3     -40.10440101        11702.812     0.335
   4   2p1/2  1/2   1   3     -40.73855053        61908.088    -0.334
   4   2p3/2  3/2  -2   3     -40.10384075        35187.529     0.998
                                                     -0.030    -0.000

   4   3s1/2 -1/2  -1  11      -4.49211726       -29942.576    -1.000
   4   3s1/2  1/2  -1   3      -4.48707028        29937.462     1.000
                                                     -5.115     0.000

   4   3p3/2 -3/2  -2  14      -2.38503856        -4285.031    -1.000
   4   3p3/2 -1/2  -2   4      -2.38333105        -1512.618    -0.274
   4   3p1/2 -1/2   1   5      -2.45854324        -7477.356     0.274
   4   3p3/2  1/2  -2   4      -2.38169806         1358.096     0.388
   4   3p1/2  1/2   1   4      -2.46018361         7633.030    -0.388
   4   3p3/2  3/2  -2   3      -2.38013061         4283.878     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.130
                                      (S)             7.162
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000587

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085036      -345275.150    -0.997
   5   1s1/2  1/2  -1   2    -109.41085500       345275.164     0.997
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830687       -23350.195    -1.000
   5   2s1/2  1/2  -1   2      -6.76830925        23350.211     1.000
                                                      0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923802        -3547.013    -1.000
   5   2p3/2 -1/2  -2   4      -3.97923873        -1182.272    -0.333
   5   2p1/2 -1/2   1   6      -4.01159252        -6010.517     0.333
   5   2p3/2  1/2  -2   3      -3.97923945         1182.404     0.333
   5   2p1/2  1/2   1   3      -4.01159180         6010.382    -0.333
   5   2p3/2  3/2  -2   2      -3.97924016         3547.016     1.000
                                                      0.000     0.000

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


          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    -355.64715332     -1761353.785    -0.992
   6   1s1/2  1/2  -1   2    -355.64714506      1761353.823     0.992
                                                      0.037    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981185      -154128.718    -0.999
   6   2s1/2  1/2  -1   2     -38.15978531       154128.823     0.999
                                                      0.105    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244612       -25845.897    -0.998
   6   2p3/2 -1/2  -2   4     -31.29243797        -8615.719    -0.333
   6   2p1/2 -1/2   1   5     -31.71541945       -45066.689     0.332
   6   2p3/2  1/2  -2   3     -31.29242983         8614.884     0.333
   6   2p1/2  1/2   1   3     -31.71542751        45067.507    -0.332
   6   2p3/2  3/2  -2   2     -31.29242169        25845.914     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39109847       -21256.151    -1.000
   6   3s1/2  1/2  -1   3      -3.39101170        21256.208     1.000
                                                      0.056    -0.000

   6   3p3/2 -3/2  -2  14      -1.65733462        -2974.422    -1.000
   6   3p3/2 -1/2  -2   4      -1.65730386         -993.075    -0.332
   6   3p1/2 -1/2   1   5      -1.70553389        -5199.286     0.331
   6   3p3/2  1/2  -2   3      -1.65727314          989.890     0.335
   6   3p1/2  1/2   1   3      -1.70556449         5202.446    -0.335
   6   3p3/2  3/2  -2   3      -1.65724246         2974.446     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.197
                                      (S)             0.199
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000169

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466016     -2023733.607    -0.991
   7   1s1/2  1/2  -1   2    -392.05465500      2023733.589     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.01042627      -180159.006    -0.998
   7   2s1/2  1/2  -1   3     -43.01075558       180157.162     0.998
                                                     -1.845     0.000

   7   2p3/2 -3/2  -2   9     -35.61445361       -30276.136    -0.998
   7   2p3/2 -1/2  -2   3     -35.61453908       -10087.828    -0.333
   7   2p1/2 -1/2   1   5     -36.13491323       -53017.263     0.332
   7   2p3/2  1/2  -2   3     -35.61462457        10096.164     0.332
   7   2p1/2  1/2   1   3     -36.13482958        53009.244    -0.331
   7   2p3/2  3/2  -2   3     -35.61471009        30275.822     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95297540       -25413.610    -1.000
   7   3s1/2  1/2  -1   3      -3.95382062        25414.252     1.000
                                                      0.641    -0.000

   7   3p3/2 -3/2  -2  14      -2.03416214        -3605.460    -1.000
   7   3p3/2 -1/2  -2   4      -2.03443368        -1188.579    -0.345
   7   3p1/2 -1/2   1   5      -2.09627188        -6346.198     0.345
   7   3p3/2  1/2  -2   3      -2.03470763         1215.641     0.321
   7   3p1/2  1/2   1   3      -2.09599694         6318.978    -0.321
   7   3p3/2  3/2  -2   3      -2.03498406         3605.620     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.215
                                      (S)            -1.221
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000161

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21945140     -2312162.625    -0.990
   8   1s1/2  1/2  -1   2    -430.21947508      2312161.827     0.990
                                                     -0.799     0.000

   8   2s1/2 -1/2  -1   7     -48.06143694      -209124.015    -0.998
   8   2s1/2  1/2  -1   3     -48.06634158       209096.704     0.998
                                                    -27.311     0.000

   8   2p3/2 -3/2  -2   9     -40.11666244       -35189.146    -0.998
   8   2p3/2 -1/2  -2   4     -40.11793800       -11669.853    -0.338
   8   2p1/2 -1/2   1   5     -40.75281369       -61940.391     0.337
   8   2p3/2  1/2  -2   3     -40.11921859        11789.103     0.327
   8   2p1/2  1/2   1   3     -40.75156146        61825.823    -0.326
   8   2p3/2  3/2  -2   3     -40.12050426        35184.534     0.998
                                                      0.070     0.000

   8   3s1/2 -1/2  -1  11      -4.49617356       -29946.955    -1.000
   8   3s1/2  1/2  -1   3      -4.50767195        29958.865     1.000
                                                     11.910    -0.000

   8   3p3/2 -3/2  -2  14      -2.38866100        -4286.563    -1.000
   8   3p3/2 -1/2  -2   4      -2.39204088        -1289.205    -0.453
   8   3p1/2 -1/2   1   5      -2.47324740        -7709.681     0.453
   8   3p3/2  1/2  -2   4      -2.39573038         1643.310     0.195
   8   3p1/2  1/2   1   4      -2.46954074         7352.883    -0.195
   8   3p3/2  3/2  -2   3      -2.39983408         4289.257     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.129
                                      (S)           -16.199
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001077


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324668339
                  INT       -0.0324668339     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001220618
                  INT       -0.0001220618     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030437
                  INT        0.0000030437     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241451122
                  INT       -0.0241451122     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003843106
                  INT       -0.0003843106     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000725346
                  INT       -0.0000725346     RAT   1.0000000000
 IT   3  charge   DNS        0.0010596022
                  INT        0.0010596022     RAT   1.0000000000
 IT   3  spin     DNS       -0.0024744928
                  INT       -0.0024744928     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000476764
                  INT        0.0000476764     RAT   1.0000000000
 IT   4  charge   DNS        0.0151813729
                  INT        0.0151813729     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027323520
                  INT       -0.0027323520     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000079234
                  INT       -0.0000079234     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329314397
                  INT       -0.0329314397     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001409448
                  INT       -0.0001409448     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000081
                  INT       -0.0000000081     RAT   0.9999999954
 IT   6  charge   DNS       -0.0499929779
                  INT       -0.0499929779     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006221837
                  INT       -0.0006221837     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000132021
                  INT        0.0000132021     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435795184
                  INT       -0.0435795184     RAT   1.0000000000
 IT   7  spin     DNS        0.0000272527
                  INT        0.0000272527     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000514970
                  INT       -0.0000514970     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275986820
                  INT       -0.0275986820     RAT   1.0000000000
 IT   8  spin     DNS        0.0041836693
                  INT        0.0041836693     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002570266
                  INT       -0.0002570266     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000222388
 <SCF>:     TOTDOSEF    30.2926904622  TOTDOSEFX   30.2926904622

 <CHRDNS>:  TOTNOS       9.0000222388  DQ           0.0000222388
 <CHRDNS>:  TOTDOS      30.2926904622  TOTDOSX     30.2926904622


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002224 els.
 E_F CORRECTION     -0.00000073
 NEW FERMI ENERGY    0.69921562


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0009  -0.0004  -0.00000  0.00000    -1.26 s      0.01
  p    1.5614   1.5347    0.0103  -0.0007   0.00038 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0208   0.0006  -0.00105 -0.00001    -0.01 cor    0.01
  f    0.3699   0.0596    0.0045   0.0005  -0.00024  0.00001   -0.01
 sum   3.5372   2.9681    0.0365  -0.0001  -0.00091 -0.00001    -1.27 v+c   -1.27
 E_band         1.28636281 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1657   0.5636    0.0004  -0.0003  -0.00000  0.00000    -1.73 s      0.68
  p    2.6633   0.6619   -0.0159  -0.0004   0.00011 -0.00003    -0.03 ns    -0.01
  d   17.3242   2.6044   -0.4807  -0.0071   0.02274 -0.00028    -0.04 cor    0.67
  f    0.3788   0.0666    0.0043   0.0004  -0.00018  0.00001   -0.01
 sum  20.5321   3.8965   -0.4920  -0.0074   0.02267 -0.00030    -1.81 v+c   -1.13
 E_band         2.21884426 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0005  -0.0007  -0.00000  0.00000    -3.69 s      3.45
  p    2.4771   0.7278   -0.0088  -0.0010   0.00019 -0.00002    -0.02 ns    -0.02
  d   17.8002   3.5920   -0.2557  -0.0353   0.00873  0.00050     0.26 cor    3.43
  f    0.3654   0.0633    0.0042   0.0004  -0.00018  0.00001   -0.01
 sum  20.8034   4.9896   -0.2598  -0.0365   0.00874  0.00049    -3.45 v+c   -0.02
 E_band         2.86843969 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0007  -0.0010  -0.00000  0.00000    -5.86 s      7.16
  p    2.4101   0.7692   -0.0054  -0.0015   0.00021 -0.00002    -0.00 ns    -0.03
  d   16.2535   4.5988    0.1821  -0.0709  -0.01580  0.00062     0.53 cor    7.13
  f    0.3523   0.0605    0.0041   0.0004  -0.00018  0.00001   -0.01
 sum  19.1761   6.0683    0.1815  -0.0730  -0.01577  0.00061    -5.34 v+c    1.79
 E_band         3.50214099 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0045   0.0003  -0.00000 -0.00000     0.90 s      0.03
  p    1.4927   1.5392    0.0111  -0.0002  -0.00020  0.00001     0.00 ns     0.00
  d    1.9196   0.3695   -0.0092  -0.0011   0.00077 -0.00000     0.01 cor    0.03
  f    0.3390   0.0626   -0.0015  -0.0004   0.00007 -0.00000    0.00
 sum   3.9904   3.0118    0.0049  -0.0015   0.00064  0.00000     0.92 v+c    0.95
 E_band         1.26499276 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0039  -0.0001  -0.00000  0.00000    -0.47 s      0.20
  p    2.0725   0.7246    0.0052  -0.0010  -0.00025  0.00001     0.02 ns    -0.00
  d   11.9362   2.5905    0.1726  -0.0018  -0.00785  0.00008     0.02 cor    0.20
  f    0.3699   0.0687   -0.0012  -0.0004   0.00006 -0.00000    0.00
 sum  14.5955   3.9358    0.1805  -0.0033  -0.00804  0.00008    -0.42 v+c   -0.22
 E_band         2.16201973 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0040   0.0001  -0.00000 -0.00000     0.63 s     -1.22
  p    1.9755   0.7830    0.0063  -0.0007  -0.00025  0.00001     0.01 ns     0.01
  d   16.7995   3.5852    0.3141   0.0127  -0.01003 -0.00035    -0.14 cor   -1.21
  f    0.3551   0.0657   -0.0012  -0.0004   0.00006 -0.00000    0.00
 sum  19.3494   5.0266    0.3232   0.0117  -0.01022 -0.00035     0.51 v+c   -0.71
 E_band         2.80466425 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0039   0.0016  -0.00000 -0.00000     9.29 s    -16.20
  p    1.9605   0.8148    0.0041   0.0016  -0.00021 -0.00001    -0.03 ns     0.07
  d   21.2459   4.6078    0.3816   0.1605   0.05401 -0.00224    -1.54 cor  -16.13
  f    0.3410   0.0627   -0.0010  -0.0003   0.00006 -0.00000    0.00
 sum  23.7723   6.1068    0.3885   0.1634   0.05386 -0.00226     7.73 v+c   -8.40
 E_band         3.45544887 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2927   9.0000             0.0116           -0.00035
 E_band         4.88407847 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968063538146080     
 <SCF>:   QEL    21.896530103079950     
 <SCF>:   QEL    22.989642160667621     
 <SCF>:   QEL    24.068267020867395     
 <SCF>:   QEL    13.011786184477916     
 <SCF>:   QEL    21.935766442126692     
 <SCF>:   QEL    23.026577471910411     
 <SCF>:   QEL    24.106797030610853     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96806  -0.03194  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89653  -0.10347   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01179   0.01179   0.00000    2   0.00714  -0.00500
       6   721  22  21.93577  -0.06423   0.00000    2   0.00714  -0.00500
       7   721  23  23.02658   0.02658   0.00000    2   0.00714  -0.00500
       8   721  24  24.10680   0.10680   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211388

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  4.2488D-05     B =  1.0838D-05
     rms-error for type  2:  V =  3.8940D-05     B =  8.2263D-06
     rms-error for type  3:  V =  2.2019D-05     B =  4.0690D-05
     rms-error for type  4:  V =  2.6846D-05     B =  1.2813D-04
     rms-error for type  5:  V =  4.2929D-05     B =  1.9997D-05
     rms-error for type  6:  V =  1.0342D-05     B =  2.6910D-05
     rms-error for type  7:  V =  1.2157D-05     B =  9.8130D-06
     rms-error for type  8:  V =  1.3787D-05     B =  2.1684D-04
     iter.  56     average:  V =  4.2929D-05     B =  2.1684D-04

     execution time for last iteration        13.685 sec


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


 *******************************************************************************
  56 ERR 0.429E-04 0.217E-03 EF  0.69922 -0.00000 D  30.293 M   0.0116  -0.0004
     ETOT      -3090.30211388    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388223     2     2    core     -
          Al     1  13   2  s  1/2      -6.751608     2     4    core     -
          Al     1  13   2  p  1/2      -3.994693
          Al     1  13   2  p  3/2      -3.962369     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622578     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133221     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689066
          Ti     2  22   2  p  3/2     -31.266066     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370509     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686591
          Ti     2  22   3  p  3/2      -1.638488     6    18    core     -

          V      3  23   1  s  1/2    -392.031512     2     2    core     -
          V      3  23   2  s  1/2     -42.986872     2     4    core     -
          V      3  23   2  p  1/2     -36.111228
          V      3  23   2  p  3/2     -35.590936     6    10    core     -
          V      3  23   3  s  1/2      -3.933645     2    12    core     -
          V      3  23   3  p  1/2      -2.077463
          V      3  23   3  p  3/2      -2.016031     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204698     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050049     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738269
          Cr     4  24   2  p  3/2     -40.104677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489594     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459293
          Cr     4  24   3  p  3/2      -2.382585     6    18    core     -

          Al     5  13   1  s  1/2    -109.410851     2     2    core     -
          Al     5  13   2  s  1/2      -6.768307     2     4    core     -
          Al     5  13   2  p  1/2      -4.011591
          Al     5  13   2  p  3/2      -3.979238     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647144     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159797     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715421
          Ti     6  22   2  p  3/2     -31.292432     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391055     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705549
          Ti     6  22   3  p  3/2      -1.657289     6    18    core     -

          V      7  23   1  s  1/2    -392.054652     2     2    core     -
          V      7  23   2  s  1/2     -43.010589     2     4    core     -
          V      7  23   2  p  1/2     -36.134869
          V      7  23   2  p  3/2     -35.614579     6    10    core     -
          V      7  23   3  s  1/2      -3.953398     2    12    core     -
          V      7  23   3  p  1/2      -2.096132
          V      7  23   3  p  3/2      -2.034573     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219451     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063885     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752177
          Cr     8  24   2  p  3/2     -40.118578     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501923     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471032
          Cr     8  24   3  p  3/2      -2.394248     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823020      -345271.660    -0.997
   1   1s1/2  1/2  -1   2    -109.38821491       345271.671     0.997
                                                      0.011    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161615       -23337.710    -1.000
   1   2s1/2  1/2  -1   3      -6.75159916        23337.705     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96237900        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237231        -1181.955    -0.333
   1   2p1/2 -1/2   1   5      -3.99468938        -6004.823     0.332
   1   2p3/2  1/2  -2   3      -3.96236564         1180.729     0.334
   1   2p1/2  1/2   1   3      -3.99469606         6006.046    -0.334
   1   2p3/2  3/2  -2   3      -3.96235896         3544.025     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    -355.62258052     -1761355.429    -0.992
   2   1s1/2  1/2  -1   2    -355.62257644      1761355.446     0.992
                                                      0.017    -0.000

   2   2s1/2 -1/2  -1   8     -38.13329732      -154129.403    -0.999
   2   2s1/2  1/2  -1   3     -38.13314390       154130.221     0.999
                                                      0.819    -0.000

   2   2p3/2 -3/2  -2  10     -31.26612739       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26608652        -8617.571    -0.333
   2   2p1/2 -1/2   1   5     -31.68904625       -45066.025     0.332
   2   2p3/2  1/2  -2   3     -31.26604566         8613.388     0.333
   2   2p1/2  1/2   1   3     -31.68908634        45070.067    -0.332
   2   2p3/2  3/2  -2   2     -31.26600482        25846.506     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37073119       -21222.729    -1.000
   2   3s1/2  1/2  -1   3      -3.37028773        21222.572     1.000
                                                     -0.157     0.000

   2   3p3/2 -3/2  -2  14      -1.63870656        -2966.713    -1.000
   2   3p3/2 -1/2  -2   4      -1.63856024         -996.552    -0.325
   2   3p1/2 -1/2   1   5      -1.68651908        -5179.998     0.325
   2   3p3/2  1/2  -2   3      -1.63841481          981.441     0.341
   2   3p1/2  1/2   1   3      -1.68666479         5195.148    -0.341
   2   3p3/2  3/2  -2   3      -1.63827025         2966.670     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.673
                                      (S)             0.678
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000308

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151556     -2023733.253    -0.991
   3   1s1/2  1/2  -1   2    -392.03150847      2023733.376     0.991
                                                      0.124    -0.000

   3   2s1/2 -1/2  -1   7     -42.98731252      -180155.554    -0.998
   3   2s1/2  1/2  -1   3     -42.98643203       180160.386     0.998
                                                      4.832    -0.000

   3   2p3/2 -3/2  -2   9     -35.59128314       -30275.694    -0.998
   3   2p3/2 -1/2  -2   3     -35.59105157       -10103.338    -0.332
   3   2p1/2 -1/2   1   5     -36.11111534       -53002.597     0.331
   3   2p3/2  1/2  -2   3     -35.59082021        10080.775     0.334
   3   2p1/2  1/2   1   3     -36.11134190        53024.333    -0.333
   3   2p3/2  3/2  -2   3     -35.59058905        30276.512     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93478914       -25389.391    -1.000
   3   3s1/2  1/2  -1   3      -3.93250061        25387.886     1.000
                                                     -1.505     0.000

   3   3p3/2 -3/2  -2  14      -2.01715086        -3599.552    -1.000
   3   3p3/2 -1/2  -2   4      -2.01638594        -1238.647    -0.300
   3   3p1/2 -1/2   1   5      -2.07710739        -6283.340     0.300
   3   3p3/2  1/2  -2   4      -2.01563987         1164.854     0.365
   3   3p1/2  1/2   1   4      -2.07785569         6357.479    -0.365
   3   3p3/2  3/2  -2   3      -2.01491133         3599.197     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.432
                                      (S)             3.450
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000670

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20470668     -2312159.331    -0.990
   4   1s1/2  1/2  -1   2    -430.20468891      2312159.692     0.990
                                                      0.361    -0.000

   4   2s1/2 -1/2  -1   7     -48.05112024      -209103.141    -0.998
   4   2s1/2  1/2  -1   3     -48.04897695       209115.040     0.998
                                                     11.899    -0.000

   4   2p3/2 -3/2  -2   9     -40.10551725       -35185.515    -0.998
   4   2p3/2 -1/2  -2   3     -40.10495581       -11755.037    -0.330
   4   2p1/2 -1/2   1   5     -40.73799590       -61857.896     0.329
   4   2p3/2  1/2  -2   3     -40.10439534        11702.846     0.335
   4   2p1/2  1/2   1   3     -40.73854403        61908.048    -0.334
   4   2p3/2  3/2  -2   3     -40.10383584        35187.524     0.998
                                                     -0.030    -0.000

   4   3s1/2 -1/2  -1  11      -4.49211392       -29942.570    -1.000
   4   3s1/2  1/2  -1   3      -4.48707389        29937.461     1.000
                                                     -5.109     0.000

   4   3p3/2 -3/2  -2  14      -2.38503528        -4285.029    -1.000
   4   3p3/2 -1/2  -2   4      -2.38333024        -1512.491    -0.275
   4   3p1/2 -1/2   1   5      -2.45854429        -7477.483     0.274
   4   3p3/2  1/2  -2   4      -2.38169950         1358.183     0.388
   4   3p1/2  1/2   1   4      -2.46018239         7632.941    -0.388
   4   3p3/2  3/2  -2   3      -2.38013413         4283.878     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.119
                                      (S)             7.151
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000586

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084861      -345275.148    -0.997
   5   1s1/2  1/2  -1   2    -109.41085326       345275.161     0.997
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830610       -23350.196    -1.000
   5   2s1/2  1/2  -1   2      -6.76830850        23350.212     1.000
                                                      0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923730        -3547.013    -1.000
   5   2p3/2 -1/2  -2   4      -3.97923802        -1182.272    -0.333
   5   2p1/2 -1/2   1   6      -4.01159182        -6010.518     0.333
   5   2p3/2  1/2  -2   3      -3.97923874         1182.405     0.333
   5   2p1/2  1/2   1   3      -4.01159109         6010.382    -0.333
   5   2p3/2  3/2  -2   2      -3.97923947         3547.016     1.000
                                                      0.000     0.000

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


          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    -355.64714809     -1761353.780    -0.992
   6   1s1/2  1/2  -1   2    -355.64713984      1761353.817     0.992
                                                      0.037    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981028      -154128.711    -0.999
   6   2s1/2  1/2  -1   2     -38.15978372       154128.816     0.999
                                                      0.105    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244416       -25845.895    -0.998
   6   2p3/2 -1/2  -2   4     -31.29243601        -8615.719    -0.333
   6   2p1/2 -1/2   1   5     -31.71541746       -45066.686     0.332
   6   2p3/2  1/2  -2   3     -31.29242786         8614.884     0.333
   6   2p1/2  1/2   1   3     -31.71542552        45067.505    -0.332
   6   2p3/2  3/2  -2   2     -31.29241971        25845.912     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39109874       -21256.151    -1.000
   6   3s1/2  1/2  -1   3      -3.39101191        21256.208     1.000
                                                      0.056    -0.000

   6   3p3/2 -3/2  -2  14      -1.65733487        -2974.422    -1.000
   6   3p3/2 -1/2  -2   4      -1.65730409         -993.076    -0.332
   6   3p1/2 -1/2   1   5      -1.70553410        -5199.284     0.331
   6   3p3/2  1/2  -2   3      -1.65727335          989.888     0.335
   6   3p1/2  1/2   1   3      -1.70556472         5202.447    -0.335
   6   3p3/2  3/2  -2   3      -1.65724265         2974.446     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.197
                                      (S)             0.199
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000169

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465446     -2023733.602    -0.991
   7   1s1/2  1/2  -1   2    -392.05464930      2023733.583     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.01042391      -180159.000    -0.998
   7   2s1/2  1/2  -1   3     -43.01075395       180157.152     0.998
                                                     -1.849     0.000

   7   2p3/2 -3/2  -2   9     -35.61445091       -30276.134    -0.998
   7   2p3/2 -1/2  -2   3     -35.61453657       -10087.818    -0.333
   7   2p1/2 -1/2   1   5     -36.13491088       -53017.269     0.332
   7   2p3/2  1/2  -2   3     -35.61462226        10096.173     0.332
   7   2p1/2  1/2   1   3     -36.13482704        53009.231    -0.331
   7   2p3/2  3/2  -2   3     -35.61470797        30275.820     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95297467       -25413.609    -1.000
   7   3s1/2  1/2  -1   3      -3.95382181        25414.252     1.000
                                                      0.643    -0.000

   7   3p3/2 -3/2  -2  14      -2.03416140        -3605.460    -1.000
   7   3p3/2 -1/2  -2   4      -2.03443355        -1188.549    -0.345
   7   3p1/2 -1/2   1   5      -2.09627241        -6346.228     0.345
   7   3p3/2  1/2  -2   3      -2.03470813         1215.673     0.321
   7   3p1/2  1/2   1   3      -2.09599684         6318.946    -0.321
   7   3p3/2  3/2  -2   3      -2.03498520         3605.620     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.218
                                      (S)            -1.224
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000162

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21943940     -2312162.614    -0.990
   8   1s1/2  1/2  -1   2    -430.21946306      2312161.817     0.990
                                                     -0.797     0.000

   8   2s1/2 -1/2  -1   7     -48.06143559      -209123.980    -0.998
   8   2s1/2  1/2  -1   3     -48.06633389       209096.705     0.998
                                                    -27.275     0.000

   8   2p3/2 -3/2  -2   9     -40.11665950       -35189.139    -0.998
   8   2p3/2 -1/2  -2   4     -40.11793342       -11669.928    -0.338
   8   2p1/2 -1/2   1   5     -40.75280737       -61940.312     0.337
   8   2p3/2  1/2  -2   3     -40.11921235        11789.023     0.327
   8   2p1/2  1/2   1   3     -40.75155675        61825.892    -0.326
   8   2p3/2  3/2  -2   3     -40.12049635        35184.533     0.998
                                                      0.070     0.000

   8   3s1/2 -1/2  -1  11      -4.49618135       -29946.963    -1.000
   8   3s1/2  1/2  -1   3      -4.50766494        29958.856     1.000
                                                     11.893    -0.000

   8   3p3/2 -3/2  -2  14      -2.38866850        -4286.565    -1.000
   8   3p3/2 -1/2  -2   4      -2.39204446        -1289.342    -0.453
   8   3p1/2 -1/2   1   5      -2.47324446        -7709.541     0.453
   8   3p3/2  1/2  -2   4      -2.39572931         1642.985     0.195
   8   3p1/2  1/2   1   4      -2.46954248         7353.209    -0.195
   8   3p3/2  3/2  -2   3      -2.39982723         4289.254     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.109
                                      (S)           -16.179
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001076


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324667328
                  INT       -0.0324667328     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001219681
                  INT       -0.0001219681     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030412
                  INT        0.0000030412     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241455466
                  INT       -0.0241455466     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003836141
                  INT       -0.0003836141     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000724684
                  INT       -0.0000724684     RAT   1.0000000000
 IT   3  charge   DNS        0.0010595107
                  INT        0.0010595107     RAT   1.0000000000
 IT   3  spin     DNS       -0.0024716857
                  INT       -0.0024716857     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000476173
                  INT        0.0000476173     RAT   1.0000000000
 IT   4  charge   DNS        0.0151818552
                  INT        0.0151818552     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027293008
                  INT       -0.0027293008     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000079046
                  INT       -0.0000079046     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329313754
                  INT       -0.0329313754     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001407957
                  INT       -0.0001407957     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000090
                  INT       -0.0000000090     RAT   1.0000000002
 IT   6  charge   DNS       -0.0499928468
                  INT       -0.0499928468     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006216500
                  INT       -0.0006216500     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000131917
                  INT        0.0000131917     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435792952
                  INT       -0.0435792952     RAT   1.0000000000
 IT   7  spin     DNS        0.0000274266
                  INT        0.0000274266     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000514704
                  INT       -0.0000514704     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275986915
                  INT       -0.0275986915     RAT   1.0000000000
 IT   8  spin     DNS        0.0041781040
                  INT        0.0041781040     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002567151
                  INT       -0.0002567151     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000061641
 <SCF>:     TOTDOSEF    30.2928863631  TOTDOSEFX   30.2928863631

 <CHRDNS>:  TOTNOS       9.0000061641  DQ           0.0000061641
 <CHRDNS>:  TOTDOS      30.2928863631  TOTDOSX     30.2928863631


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000616 els.
 E_F CORRECTION     -0.00000020
 NEW FERMI ENERGY    0.69921542


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0009  -0.0004  -0.00000  0.00000    -1.26 s      0.01
  p    1.5614   1.5347    0.0103  -0.0007   0.00038 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0208   0.0006  -0.00105 -0.00001    -0.01 cor    0.01
  f    0.3699   0.0596    0.0045   0.0005  -0.00024  0.00001   -0.01
 sum   3.5372   2.9681    0.0365  -0.0001  -0.00091 -0.00001    -1.27 v+c   -1.27
 E_band         1.28636231 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1657   0.5636    0.0004  -0.0003  -0.00000  0.00000    -1.73 s      0.68
  p    2.6634   0.6619   -0.0159  -0.0004   0.00011 -0.00003    -0.03 ns    -0.01
  d   17.3243   2.6044   -0.4802  -0.0071   0.02271 -0.00028    -0.04 cor    0.67
  f    0.3788   0.0666    0.0043   0.0004  -0.00018  0.00001   -0.01
 sum  20.5322   3.8965   -0.4915  -0.0074   0.02265 -0.00029    -1.81 v+c   -1.13
 E_band         2.21884362 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0005  -0.0007  -0.00000  0.00000    -3.69 s      3.45
  p    2.4772   0.7278   -0.0088  -0.0010   0.00019 -0.00002    -0.02 ns    -0.02
  d   17.8004   3.5920   -0.2555  -0.0353   0.00872  0.00050     0.26 cor    3.43
  f    0.3654   0.0633    0.0042   0.0004  -0.00018  0.00001   -0.01
 sum  20.8036   4.9896   -0.2595  -0.0365   0.00872  0.00049    -3.45 v+c   -0.02
 E_band         2.86843942 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0007  -0.0010  -0.00000  0.00000    -5.85 s      7.15
  p    2.4102   0.7692   -0.0054  -0.0015   0.00021 -0.00002    -0.00 ns    -0.03
  d   16.2537   4.5988    0.1818  -0.0708  -0.01578  0.00062     0.53 cor    7.12
  f    0.3523   0.0605    0.0041   0.0004  -0.00018  0.00001   -0.01
 sum  19.1763   6.0683    0.1811  -0.0729  -0.01575  0.00061    -5.33 v+c    1.79
 E_band         3.50214023 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0045   0.0003  -0.00000 -0.00000     0.90 s      0.03
  p    1.4927   1.5392    0.0111  -0.0002  -0.00020  0.00001     0.00 ns     0.00
  d    1.9196   0.3695   -0.0092  -0.0011   0.00077 -0.00000     0.01 cor    0.03
  f    0.3390   0.0626   -0.0015  -0.0004   0.00007 -0.00000    0.00
 sum   3.9905   3.0118    0.0048  -0.0015   0.00064  0.00000     0.92 v+c    0.95
 E_band         1.26499202 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0039  -0.0001  -0.00000  0.00000    -0.47 s      0.20
  p    2.0725   0.7246    0.0051  -0.0010  -0.00025  0.00001     0.02 ns    -0.00
  d   11.9362   2.5905    0.1724  -0.0018  -0.00784  0.00008     0.02 cor    0.20
  f    0.3699   0.0687   -0.0012  -0.0004   0.00006 -0.00000    0.00
 sum  14.5956   3.9358    0.1802  -0.0033  -0.00803  0.00008    -0.42 v+c   -0.22
 E_band         2.16201930 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0040   0.0001  -0.00000 -0.00000     0.63 s     -1.22
  p    1.9755   0.7830    0.0063  -0.0007  -0.00025  0.00001     0.01 ns     0.01
  d   16.7996   3.5852    0.3138   0.0127  -0.01001 -0.00035    -0.14 cor   -1.22
  f    0.3551   0.0657   -0.0012  -0.0004   0.00006 -0.00000    0.00
 sum  19.3494   5.0266    0.3228   0.0117  -0.01021 -0.00035     0.51 v+c   -0.71
 E_band         2.80466323 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0039   0.0016  -0.00000 -0.00000     9.28 s    -16.18
  p    1.9605   0.8148    0.0040   0.0016  -0.00021 -0.00001    -0.03 ns     0.07
  d   21.2460   4.6078    0.3811   0.1603   0.05394 -0.00224    -1.53 cor  -16.11
  f    0.3410   0.0627   -0.0010  -0.0003   0.00006 -0.00000    0.00
 sum  23.7725   6.1068    0.3881   0.1632   0.05379 -0.00225     7.72 v+c   -8.39
 E_band         3.45544838 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2929   9.0000             0.0116           -0.00035
 E_band         4.88407730 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968063724786639     
 <SCF>:   QEL    21.896529993736998     
 <SCF>:   QEL    22.989643045159333     
 <SCF>:   QEL    24.068266607112182     
 <SCF>:   QEL    13.011785439193343     
 <SCF>:   QEL    21.935766868427674     
 <SCF>:   QEL    23.026577117506545     
 <SCF>:   QEL    24.106796331534717     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96806  -0.03194   0.00000    1  -0.00714   0.00500
       2   721  22  21.89653  -0.10347  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827   0.00000    1  -0.00714   0.00500
       5   721  13  13.01179   0.01179  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93577  -0.06423   0.00000    2   0.00714  -0.00500
       7   721  23  23.02658   0.02658   0.00000    2   0.00714  -0.00500
       8   721  24  24.10680   0.10680   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211388

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  3.4978D-05     B =  1.0141D-05
     rms-error for type  2:  V =  3.5846D-05     B =  6.9723D-06
     rms-error for type  3:  V =  2.3598D-05     B =  4.1951D-05
     rms-error for type  4:  V =  1.6513D-05     B =  1.2444D-04
     rms-error for type  5:  V =  3.5696D-05     B =  1.9752D-05
     rms-error for type  6:  V =  1.3490D-05     B =  2.7846D-05
     rms-error for type  7:  V =  1.2858D-05     B =  9.2667D-06
     rms-error for type  8:  V =  1.0254D-05     B =  2.1884D-04
     iter.  57     average:  V =  3.5846D-05     B =  2.1884D-04

     execution time for last iteration        13.685 sec


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


 *******************************************************************************
  57 ERR 0.358E-04 0.219E-03 EF  0.69922 -0.00000 D  30.293 M   0.0116  -0.0004
     ETOT      -3090.30211388    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388221     2     2    core     -
          Al     1  13   2  s  1/2      -6.751608     2     4    core     -
          Al     1  13   2  p  1/2      -3.994693
          Al     1  13   2  p  3/2      -3.962369     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622572     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133218     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689063
          Ti     2  22   2  p  3/2     -31.266063     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370509     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686591
          Ti     2  22   3  p  3/2      -1.638488     6    18    core     -

          V      3  23   1  s  1/2    -392.031506     2     2    core     -
          V      3  23   2  s  1/2     -42.986869     2     4    core     -
          V      3  23   2  p  1/2     -36.111225
          V      3  23   2  p  3/2     -35.590933     6    10    core     -
          V      3  23   3  s  1/2      -3.933645     2    12    core     -
          V      3  23   3  p  1/2      -2.077463
          V      3  23   3  p  3/2      -2.016031     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204686     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050043     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738263
          Cr     4  24   2  p  3/2     -40.104671     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489594     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459293
          Cr     4  24   3  p  3/2      -2.382585     6    18    core     -

          Al     5  13   1  s  1/2    -109.410849     2     2    core     -
          Al     5  13   2  s  1/2      -6.768306     2     4    core     -
          Al     5  13   2  p  1/2      -4.011590
          Al     5  13   2  p  3/2      -3.979237     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647139     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159795     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715419
          Ti     6  22   2  p  3/2     -31.292430     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391055     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705549
          Ti     6  22   3  p  3/2      -1.657289     6    18    core     -

          V      7  23   1  s  1/2    -392.054646     2     2    core     -
          V      7  23   2  s  1/2     -43.010587     2     4    core     -
          V      7  23   2  p  1/2     -36.134866
          V      7  23   2  p  3/2     -35.614577     6    10    core     -
          V      7  23   3  s  1/2      -3.953398     2    12    core     -
          V      7  23   3  p  1/2      -2.096132
          V      7  23   3  p  3/2      -2.034573     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219440     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063880     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752172
          Cr     8  24   2  p  3/2     -40.118573     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501923     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471033
          Cr     8  24   3  p  3/2      -2.394248     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38822832      -345271.656    -0.997
   1   1s1/2  1/2  -1   2    -109.38821308       345271.668     0.997
                                                      0.011    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161597       -23337.710    -1.000
   1   2s1/2  1/2  -1   3      -6.75159904        23337.704     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96237882        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237216        -1181.953    -0.333
   1   2p1/2 -1/2   1   5      -3.99468925        -6004.824     0.332
   1   2p3/2  1/2  -2   3      -3.96236550         1180.731     0.334
   1   2p1/2  1/2   1   3      -3.99469590         6006.044    -0.334
   1   2p3/2  3/2  -2   3      -3.96235885         3544.025     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    -355.62257405     -1761355.424    -0.992
   2   1s1/2  1/2  -1   2    -355.62256998      1761355.441     0.992
                                                      0.017    -0.000

   2   2s1/2 -1/2  -1   8     -38.13329428      -154129.396    -0.999
   2   2s1/2  1/2  -1   3     -38.13314100       154130.214     0.999
                                                      0.818    -0.000

   2   2p3/2 -3/2  -2  10     -31.26612397       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.26608314        -8617.568    -0.333
   2   2p1/2 -1/2   1   5     -31.68904288       -45066.024     0.332
   2   2p3/2  1/2  -2   3     -31.26604232         8613.390     0.333
   2   2p1/2  1/2   1   3     -31.68908292        45070.062    -0.332
   2   2p3/2  3/2  -2   2     -31.26600151        25846.504     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37073081       -21222.726    -1.000
   2   3s1/2  1/2  -1   3      -3.37028775        21222.569     1.000
                                                     -0.157     0.000

   2   3p3/2 -3/2  -2  14      -1.63870624        -2966.712    -1.000
   2   3p3/2 -1/2  -2   4      -1.63856005         -996.545    -0.325
   2   3p1/2 -1/2   1   5      -1.68651901        -5180.004     0.325
   2   3p3/2  1/2  -2   3      -1.63841475          981.447     0.341
   2   3p1/2  1/2   1   3      -1.68666459         5195.141    -0.341
   2   3p3/2  3/2  -2   3      -1.63827031         2966.670     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.673
                                      (S)             0.678
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000308

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03150921     -2023733.248    -0.991
   3   1s1/2  1/2  -1   2    -392.03150212      2023733.371     0.991
                                                      0.123    -0.000

   3   2s1/2 -1/2  -1   7     -42.98730899      -180155.549    -0.998
   3   2s1/2  1/2  -1   3     -42.98642946       180160.376     0.998
                                                      4.827    -0.000

   3   2p3/2 -3/2  -2   9     -35.59127933       -30275.693    -0.998
   3   2p3/2 -1/2  -2   3     -35.59104801       -10103.325    -0.332
   3   2p1/2 -1/2   1   5     -36.11111199       -53002.606     0.331
   3   2p3/2  1/2  -2   3     -35.59081690        10080.786     0.334
   3   2p1/2  1/2   1   3     -36.11133831        53024.318    -0.333
   3   2p3/2  3/2  -2   3     -35.59058599        30276.510     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93478782       -25389.388    -1.000
   3   3s1/2  1/2  -1   3      -3.93250176        25387.884     1.000
                                                     -1.504     0.000

   3   3p3/2 -3/2  -2  14      -2.01714959        -3599.551    -1.000
   3   3p3/2 -1/2  -2   4      -2.01638552        -1238.603    -0.300
   3   3p1/2 -1/2   1   5      -2.07710769        -6283.383     0.300
   3   3p3/2  1/2  -2   4      -2.01564026         1164.890     0.365
   3   3p1/2  1/2   1   4      -2.07785518         6357.442    -0.365
   3   3p3/2  3/2  -2   3      -2.01491248         3599.197     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.428
                                      (S)             3.447
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000669

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20469533     -2312159.323    -0.990
   4   1s1/2  1/2  -1   2    -430.20467759      2312159.684     0.990
                                                      0.361    -0.000

   4   2s1/2 -1/2  -1   7     -48.05111323      -209103.136    -0.998
   4   2s1/2  1/2  -1   3     -48.04897364       209115.015     0.998
                                                     11.879    -0.000

   4   2p3/2 -3/2  -2   9     -40.10550987       -35185.513    -0.998
   4   2p3/2 -1/2  -2   3     -40.10494940       -11754.991    -0.330
   4   2p1/2 -1/2   1   5     -40.73799038       -61857.934     0.329
   4   2p3/2  1/2  -2   3     -40.10438990        11702.889     0.335
   4   2p1/2  1/2   1   3     -40.73853756        61908.000    -0.334
   4   2p3/2  3/2  -2   3     -40.10383136        35187.519     0.998
                                                     -0.030    -0.000

   4   3s1/2 -1/2  -1  11      -4.49210940       -29942.563    -1.000
   4   3s1/2  1/2  -1   3      -4.48707819        29937.461     1.000
                                                     -5.102     0.000

   4   3p3/2 -3/2  -2  14      -2.38503088        -4285.028    -1.000
   4   3p3/2 -1/2  -2   4      -2.38332896        -1512.329    -0.275
   4   3p1/2 -1/2   1   5      -2.45854537        -7477.644     0.274
   4   3p3/2  1/2  -2   4      -2.38170108         1358.293     0.388
   4   3p1/2  1/2   1   4      -2.46018060         7632.828    -0.388
   4   3p3/2  3/2  -2   3      -2.38013834         4283.878     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.105
                                      (S)             7.137
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000585

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084628      -345275.145    -0.997
   5   1s1/2  1/2  -1   2    -109.41085095       345275.158     0.997
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830492       -23350.196    -1.000
   5   2s1/2  1/2  -1   2      -6.76830734        23350.212     1.000
                                                      0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923617        -3547.013    -1.000
   5   2p3/2 -1/2  -2   4      -3.97923690        -1182.271    -0.333
   5   2p1/2 -1/2   1   6      -4.01159071        -6010.519     0.333
   5   2p3/2  1/2  -2   3      -3.97923763         1182.405     0.333
   5   2p1/2  1/2   1   3      -4.01158997         6010.381    -0.333
   5   2p3/2  3/2  -2   2      -3.97923837         3547.016     1.000
                                                      0.000     0.000

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


          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    -355.64714295     -1761353.775    -0.992
   6   1s1/2  1/2  -1   2    -355.64713471      1761353.812     0.992
                                                      0.037    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980837      -154128.704    -0.999
   6   2s1/2  1/2  -1   2     -38.15978184       154128.809     0.999
                                                      0.105    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244191       -25845.894    -0.998
   6   2p3/2 -1/2  -2   4     -31.29243377        -8615.718    -0.333
   6   2p1/2 -1/2   1   5     -31.71541519       -45066.684     0.332
   6   2p3/2  1/2  -2   3     -31.29242562         8614.883     0.333
   6   2p1/2  1/2   1   3     -31.71542325        45067.502    -0.332
   6   2p3/2  3/2  -2   2     -31.29241748        25845.911     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39109862       -21256.151    -1.000
   6   3s1/2  1/2  -1   3      -3.39101188        21256.207     1.000
                                                      0.056    -0.000

   6   3p3/2 -3/2  -2  14      -1.65733474        -2974.422    -1.000
   6   3p3/2 -1/2  -2   4      -1.65730399         -993.075    -0.332
   6   3p1/2 -1/2   1   5      -1.70553404        -5199.286     0.331
   6   3p3/2  1/2  -2   3      -1.65727328          989.890     0.335
   6   3p1/2  1/2   1   3      -1.70556462         5202.445    -0.335
   6   3p3/2  3/2  -2   3      -1.65724261         2974.445     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.197
                                      (S)             0.199
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000169

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05464885     -2023733.597    -0.991
   7   1s1/2  1/2  -1   2    -392.05464370      2023733.578     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.01042129      -180158.995    -0.998
   7   2s1/2  1/2  -1   3     -43.01075195       180157.143     0.998
                                                     -1.852     0.000

   7   2p3/2 -3/2  -2   9     -35.61444799       -30276.133    -0.998
   7   2p3/2 -1/2  -2   3     -35.61453381       -10087.809    -0.333
   7   2p1/2 -1/2   1   5     -36.13490824       -53017.273     0.332
   7   2p3/2  1/2  -2   3     -35.61461966        10096.180     0.332
   7   2p1/2  1/2   1   3     -36.13482425        53009.221    -0.331
   7   2p3/2  3/2  -2   3     -35.61470553        30275.818     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95297384       -25413.608    -1.000
   7   3s1/2  1/2  -1   3      -3.95382257        25414.252     1.000
                                                      0.644    -0.000

   7   3p3/2 -3/2  -2  14      -2.03416058        -3605.459    -1.000
   7   3p3/2 -1/2  -2   4      -2.03443324        -1188.524    -0.345
   7   3p1/2 -1/2   1   5      -2.09627264        -6346.252     0.345
   7   3p3/2  1/2  -2   3      -2.03470834         1215.700     0.321
   7   3p1/2  1/2   1   3      -2.09599654         6318.918    -0.321
   7   3p3/2  3/2  -2   3      -2.03498594         3605.620     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.220
                                      (S)            -1.227
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000162

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21942830     -2312162.605    -0.990
   8   1s1/2  1/2  -1   2    -430.21945193      2312161.808     0.990
                                                     -0.796     0.000

   8   2s1/2 -1/2  -1   7     -48.06143532      -209123.940    -0.998
   8   2s1/2  1/2  -1   3     -48.06632517       209096.713     0.998
                                                    -27.228     0.000

   8   2p3/2 -3/2  -2   9     -40.11665750       -35189.132    -0.998
   8   2p3/2 -1/2  -2   4     -40.11792922       -11670.027    -0.338
   8   2p1/2 -1/2   1   5     -40.75280089       -61940.209     0.337
   8   2p3/2  1/2  -2   3     -40.11920595        11788.918     0.327
   8   2p1/2  1/2   1   3     -40.75155243        61825.987    -0.326
   8   2p3/2  3/2  -2   3     -40.12048772        35184.533     0.998
                                                      0.070     0.000

   8   3s1/2 -1/2  -1  11      -4.49619147       -29946.972    -1.000
   8   3s1/2  1/2  -1   3      -4.50765531        29958.843     1.000
                                                     11.871    -0.000

   8   3p3/2 -3/2  -2  14      -2.38867828        -4286.567    -1.000
   8   3p3/2 -1/2  -2   4      -2.39204900        -1289.525    -0.453
   8   3p1/2 -1/2   1   5      -2.47324030        -7709.355     0.452
   8   3p3/2  1/2  -2   4      -2.39572764         1642.551     0.195
   8   3p1/2  1/2   1   4      -2.46954456         7353.644    -0.195
   8   3p3/2  3/2  -2   3      -2.39981786         4289.252     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.082
                                      (S)           -16.152
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001074


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324667324
                  INT       -0.0324667324     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001218218
                  INT       -0.0001218218     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030374
                  INT        0.0000030374     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241454023
                  INT       -0.0241454023     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003828190
                  INT       -0.0003828190     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000723670
                  INT       -0.0000723670     RAT   1.0000000000
 IT   3  charge   DNS        0.0010595572
                  INT        0.0010595572     RAT   1.0000000000
 IT   3  spin     DNS       -0.0024679407
                  INT       -0.0024679407     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000475440
                  INT        0.0000475440     RAT   1.0000000000
 IT   4  charge   DNS        0.0151821263
                  INT        0.0151821263     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027251324
                  INT       -0.0027251324     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000078817
                  INT       -0.0000078817     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329313537
                  INT       -0.0329313537     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001405908
                  INT       -0.0001405908     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000099
                  INT       -0.0000000099     RAT   1.0000000005
 IT   6  charge   DNS       -0.0499928162
                  INT       -0.0499928162     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006208521
                  INT       -0.0006208521     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000131761
                  INT        0.0000131761     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435793157
                  INT       -0.0435793157     RAT   1.0000000000
 IT   7  spin     DNS        0.0000276252
                  INT        0.0000276252     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000514233
                  INT       -0.0000514233     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275991305
                  INT       -0.0275991305     RAT   1.0000000000
 IT   8  spin     DNS        0.0041708392
                  INT        0.0041708392     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002562986
                  INT       -0.0002562986     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000016294
 <SCF>:     TOTDOSEF    30.2929296060  TOTDOSEFX   30.2929296060

 <CHRDNS>:  TOTNOS       9.0000016294  DQ           0.0000016294
 <CHRDNS>:  TOTDOS      30.2929296060  TOTDOSX     30.2929296060


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000163 els.
 E_F CORRECTION     -0.00000005
 NEW FERMI ENERGY    0.69921536


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0009  -0.0004  -0.00000  0.00000    -1.26 s      0.01
  p    1.5614   1.5347    0.0103  -0.0007   0.00038 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0208   0.0006  -0.00105 -0.00001    -0.01 cor    0.01
  f    0.3699   0.0596    0.0045   0.0005  -0.00024  0.00001   -0.01
 sum   3.5372   2.9681    0.0364  -0.0001  -0.00091 -0.00001    -1.27 v+c   -1.27
 E_band         1.28636224 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1657   0.5636    0.0004  -0.0003  -0.00000  0.00000    -1.73 s      0.68
  p    2.6634   0.6619   -0.0159  -0.0004   0.00011 -0.00003    -0.03 ns    -0.01
  d   17.3243   2.6044   -0.4795  -0.0071   0.02268 -0.00028    -0.04 cor    0.67
  f    0.3788   0.0666    0.0043   0.0004  -0.00018  0.00001   -0.01
 sum  20.5322   3.8965   -0.4907  -0.0074   0.02261 -0.00029    -1.80 v+c   -1.13
 E_band         2.21884416 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0005  -0.0007  -0.00000  0.00000    -3.68 s      3.45
  p    2.4772   0.7278   -0.0088  -0.0010   0.00019 -0.00002    -0.02 ns    -0.02
  d   17.8004   3.5920   -0.2551  -0.0352   0.00870  0.00050     0.26 cor    3.43
  f    0.3654   0.0633    0.0042   0.0004  -0.00018  0.00001   -0.01
 sum  20.8036   4.9896   -0.2592  -0.0365   0.00871  0.00049    -3.45 v+c   -0.02
 E_band         2.86843945 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0007  -0.0010  -0.00000  0.00000    -5.84 s      7.14
  p    2.4102   0.7692   -0.0054  -0.0015   0.00021 -0.00002    -0.00 ns    -0.03
  d   16.2537   4.5988    0.1814  -0.0707  -0.01575  0.00062     0.53 cor    7.11
  f    0.3523   0.0605    0.0041   0.0004  -0.00018  0.00001   -0.01
 sum  19.1764   6.0683    0.1807  -0.0728  -0.01572  0.00061    -5.32 v+c    1.78
 E_band         3.50214030 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0045   0.0003  -0.00000 -0.00000     0.90 s      0.03
  p    1.4927   1.5392    0.0111  -0.0002  -0.00020  0.00001     0.00 ns     0.00
  d    1.9196   0.3695   -0.0092  -0.0011   0.00077 -0.00000     0.01 cor    0.03
  f    0.3390   0.0626   -0.0015  -0.0004   0.00007 -0.00000    0.00
 sum   3.9905   3.0118    0.0048  -0.0015   0.00064  0.00000     0.92 v+c    0.95
 E_band         1.26499160 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0039  -0.0001  -0.00000  0.00000    -0.47 s      0.20
  p    2.0725   0.7246    0.0051  -0.0010  -0.00025  0.00001     0.02 ns    -0.00
  d   11.9362   2.5905    0.1721  -0.0018  -0.00783  0.00008     0.02 cor    0.20
  f    0.3699   0.0687   -0.0012  -0.0004   0.00006 -0.00000    0.00
 sum  14.5955   3.9358    0.1799  -0.0033  -0.00802  0.00008    -0.42 v+c   -0.22
 E_band         2.16201878 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0039   0.0001  -0.00000 -0.00000     0.63 s     -1.23
  p    1.9756   0.7830    0.0063  -0.0007  -0.00025  0.00001     0.01 ns     0.01
  d   16.7996   3.5852    0.3134   0.0127  -0.01000 -0.00035    -0.14 cor   -1.22
  f    0.3551   0.0657   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  19.3494   5.0266    0.3224   0.0117  -0.01019 -0.00035     0.51 v+c   -0.71
 E_band         2.80466254 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0039   0.0016  -0.00000 -0.00000     9.26 s    -16.15
  p    1.9605   0.8148    0.0040   0.0016  -0.00021 -0.00001    -0.03 ns     0.07
  d   21.2461   4.6078    0.3806   0.1600   0.05384 -0.00224    -1.53 cor  -16.08
  f    0.3410   0.0627   -0.0010  -0.0003   0.00006 -0.00000    0.00
 sum  23.7726   6.1068    0.3875   0.1629   0.05370 -0.00225     7.70 v+c   -8.38
 E_band         3.45544928 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2929   9.0000             0.0116           -0.00035
 E_band         4.88407712 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968064218418997     
 <SCF>:   QEL    21.896530977984760     
 <SCF>:   QEL    22.989643431997660     
 <SCF>:   QEL    24.068266502065185     
 <SCF>:   QEL    13.011784476994105     
 <SCF>:   QEL    21.935766376212278     
 <SCF>:   QEL    23.026576513337062     
 <SCF>:   QEL    24.106796718283370     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96806  -0.03194  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89653  -0.10347   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827   0.00000    1  -0.00714   0.00500
       5   721  13  13.01178   0.01178  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93577  -0.06423   0.00000    2   0.00714  -0.00500
       7   721  23  23.02658   0.02658   0.00000    2   0.00714  -0.00500
       8   721  24  24.10680   0.10680   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211388

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  2.6860D-05     B =  9.3278D-06
     rms-error for type  2:  V =  4.0920D-05     B =  5.9291D-06
     rms-error for type  3:  V =  2.0926D-05     B =  4.3640D-05
     rms-error for type  4:  V =  1.0514D-05     B =  1.2035D-04
     rms-error for type  5:  V =  2.7700D-05     B =  1.9399D-05
     rms-error for type  6:  V =  1.1362D-05     B =  2.8531D-05
     rms-error for type  7:  V =  1.4855D-05     B =  9.7278D-06
     rms-error for type  8:  V =  7.7475D-06     B =  2.2101D-04
     iter.  58     average:  V =  4.0920D-05     B =  2.2101D-04

     execution time for last iteration        13.671 sec


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


 *******************************************************************************
  58 ERR 0.409E-04 0.221E-03 EF  0.69922 -0.00000 D  30.293 M   0.0116  -0.0004
     ETOT      -3090.30211388    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388221     2     2    core     -
          Al     1  13   2  s  1/2      -6.751608     2     4    core     -
          Al     1  13   2  p  1/2      -3.994693
          Al     1  13   2  p  3/2      -3.962369     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622575     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133219     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689064
          Ti     2  22   2  p  3/2     -31.266064     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370509     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686591
          Ti     2  22   3  p  3/2      -1.638488     6    18    core     -

          V      3  23   1  s  1/2    -392.031507     2     2    core     -
          V      3  23   2  s  1/2     -42.986870     2     4    core     -
          V      3  23   2  p  1/2     -36.111225
          V      3  23   2  p  3/2     -35.590933     6    10    core     -
          V      3  23   3  s  1/2      -3.933645     2    12    core     -
          V      3  23   3  p  1/2      -2.077463
          V      3  23   3  p  3/2      -2.016031     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204687     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050043     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738263
          Cr     4  24   2  p  3/2     -40.104671     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489594     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459293
          Cr     4  24   3  p  3/2      -2.382585     6    18    core     -

          Al     5  13   1  s  1/2    -109.410847     2     2    core     -
          Al     5  13   2  s  1/2      -6.768305     2     4    core     -
          Al     5  13   2  p  1/2      -4.011590
          Al     5  13   2  p  3/2      -3.979236     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647139     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159795     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715419
          Ti     6  22   2  p  3/2     -31.292430     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391055     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705549
          Ti     6  22   3  p  3/2      -1.657289     6    18    core     -

          V      7  23   1  s  1/2    -392.054646     2     2    core     -
          V      7  23   2  s  1/2     -43.010586     2     4    core     -
          V      7  23   2  p  1/2     -36.134866
          V      7  23   2  p  3/2     -35.614576     6    10    core     -
          V      7  23   3  s  1/2      -3.953398     2    12    core     -
          V      7  23   3  p  1/2      -2.096132
          V      7  23   3  p  3/2      -2.034573     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219441     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063880     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752172
          Cr     8  24   2  p  3/2     -40.118573     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501924     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471033
          Cr     8  24   3  p  3/2      -2.394248     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38822828      -345271.655    -0.997
   1   1s1/2  1/2  -1   2    -109.38821308       345271.667     0.997
                                                      0.011    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161611       -23337.710    -1.000
   1   2s1/2  1/2  -1   3      -6.75159922        23337.705     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96237899        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237235        -1181.951    -0.333
   1   2p1/2 -1/2   1   5      -3.99468945        -6004.826     0.332
   1   2p3/2  1/2  -2   3      -3.96236571         1180.733     0.334
   1   2p1/2  1/2   1   3      -3.99469609         6006.043    -0.334
   1   2p3/2  3/2  -2   3      -3.96235907         3544.025     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    -355.62257671     -1761355.426    -0.992
   2   1s1/2  1/2  -1   2    -355.62257264      1761355.443     0.992
                                                      0.017    -0.000

   2   2s1/2 -1/2  -1   8     -38.13329545      -154129.399    -0.999
   2   2s1/2  1/2  -1   3     -38.13314235       154130.216     0.999
                                                      0.817    -0.000

   2   2p3/2 -3/2  -2  10     -31.26612532       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26608454        -8617.566    -0.333
   2   2p1/2 -1/2   1   5     -31.68904434       -45066.028     0.332
   2   2p3/2  1/2  -2   3     -31.26604377         8613.392     0.333
   2   2p1/2  1/2   1   3     -31.68908434        45070.061    -0.332
   2   2p3/2  3/2  -2   2     -31.26600301        25846.504     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37073068       -21222.728    -1.000
   2   3s1/2  1/2  -1   3      -3.37028812        21222.572     1.000
                                                     -0.157     0.000

   2   3p3/2 -3/2  -2  14      -1.63870606        -2966.712    -1.000
   2   3p3/2 -1/2  -2   4      -1.63856004         -996.537    -0.325
   2   3p1/2 -1/2   1   5      -1.68651917        -5180.014     0.325
   2   3p3/2  1/2  -2   3      -1.63841490          981.456     0.341
   2   3p1/2  1/2   1   3      -1.68666458         5195.133    -0.341
   2   3p3/2  3/2  -2   3      -1.63827063         2966.670     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.672
                                      (S)             0.677
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000308

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151061     -2023733.249    -0.991
   3   1s1/2  1/2  -1   2    -392.03150353      2023733.372     0.991
                                                      0.123    -0.000

   3   2s1/2 -1/2  -1   7     -42.98730887      -180155.554    -0.998
   3   2s1/2  1/2  -1   3     -42.98643042       180160.375     0.998
                                                      4.821    -0.000

   3   2p3/2 -3/2  -2   9     -35.59127943       -30275.694    -0.998
   3   2p3/2 -1/2  -2   3     -35.59104840       -10103.312    -0.332
   3   2p1/2 -1/2   1   5     -36.11111267       -53002.621     0.331
   3   2p3/2  1/2  -2   3     -35.59081758        10080.800     0.334
   3   2p1/2  1/2   1   3     -36.11133871        53024.305    -0.333
   3   2p3/2  3/2  -2   3     -35.59058696        30276.510     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93478641       -25389.388    -1.000
   3   3s1/2  1/2  -1   3      -3.93250319        25387.886     1.000
                                                     -1.502     0.000

   3   3p3/2 -3/2  -2  14      -2.01714820        -3599.551    -1.000
   3   3p3/2 -1/2  -2   4      -2.01638510        -1238.552    -0.300
   3   3p1/2 -1/2   1   5      -2.07710811        -6283.434     0.300
   3   3p3/2  1/2  -2   4      -2.01564076         1164.931     0.365
   3   3p1/2  1/2   1   4      -2.07785467         6357.401    -0.365
   3   3p3/2  3/2  -2   3      -2.01491387         3599.197     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.424
                                      (S)             3.442
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000668

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20469619     -2312159.326    -0.990
   4   1s1/2  1/2  -1   2    -430.20467848      2312159.685     0.990
                                                      0.360    -0.000

   4   2s1/2 -1/2  -1   7     -48.05111109      -209103.148    -0.998
   4   2s1/2  1/2  -1   3     -48.04897549       209115.005     0.998
                                                     11.857    -0.000

   4   2p3/2 -3/2  -2   9     -40.10550825       -35185.516    -0.998
   4   2p3/2 -1/2  -2   3     -40.10494883       -11754.942    -0.330
   4   2p1/2 -1/2   1   5     -40.73799083       -61857.981     0.329
   4   2p3/2  1/2  -2   3     -40.10439037        11702.938     0.335
   4   2p1/2  1/2   1   3     -40.73853700        61907.954    -0.334
   4   2p3/2  3/2  -2   3     -40.10383287        35187.517     0.998
                                                     -0.030    -0.000

   4   3s1/2 -1/2  -1  11      -4.49210458       -29942.559    -1.000
   4   3s1/2  1/2  -1   3      -4.48708284        29937.466     1.000
                                                     -5.093     0.000

   4   3p3/2 -3/2  -2  14      -2.38502618        -4285.027    -1.000
   4   3p3/2 -1/2  -2   4      -2.38332761        -1512.156    -0.275
   4   3p1/2 -1/2   1   5      -2.45854656        -7477.818     0.275
   4   3p3/2  1/2  -2   4      -2.38170279         1358.412     0.388
   4   3p1/2  1/2   1   4      -2.46017872         7632.708    -0.388
   4   3p3/2  3/2  -2   3      -2.38014288         4283.879     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.091
                                      (S)             7.123
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000584

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084475      -345275.143    -0.997
   5   1s1/2  1/2  -1   2    -109.41084943       345275.156     0.997
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830409       -23350.196    -1.000
   5   2s1/2  1/2  -1   2      -6.76830652        23350.212     1.000
                                                      0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923535        -3547.013    -1.000
   5   2p3/2 -1/2  -2   4      -3.97923608        -1182.270    -0.333
   5   2p1/2 -1/2   1   6      -4.01158989        -6010.519     0.333
   5   2p3/2  1/2  -2   3      -3.97923682         1182.406     0.333
   5   2p1/2  1/2   1   3      -4.01158915         6010.380    -0.333
   5   2p3/2  3/2  -2   2      -3.97923755         3547.016     1.000
                                                      0.000     0.000

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


          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    -355.64714298     -1761353.775    -0.992
   6   1s1/2  1/2  -1   2    -355.64713474      1761353.813     0.992
                                                      0.037    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980817      -154128.704    -0.999
   6   2s1/2  1/2  -1   2     -38.15978168       154128.809     0.999
                                                      0.105    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244173       -25845.894    -0.998
   6   2p3/2 -1/2  -2   4     -31.29243360        -8615.718    -0.333
   6   2p1/2 -1/2   1   5     -31.71541504       -45066.685     0.332
   6   2p3/2  1/2  -2   3     -31.29242547         8614.884     0.333
   6   2p1/2  1/2   1   3     -31.71542309        45067.501    -0.332
   6   2p3/2  3/2  -2   2     -31.29241734        25845.911     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39109844       -21256.151    -1.000
   6   3s1/2  1/2  -1   3      -3.39101182        21256.207     1.000
                                                      0.056    -0.000

   6   3p3/2 -3/2  -2  14      -1.65733456        -2974.422    -1.000
   6   3p3/2 -1/2  -2   4      -1.65730385         -993.072    -0.332
   6   3p1/2 -1/2   1   5      -1.70553394        -5199.288     0.331
   6   3p3/2  1/2  -2   3      -1.65727319          989.892     0.335
   6   3p1/2  1/2   1   3      -1.70556448         5202.443    -0.335
   6   3p3/2  3/2  -2   3      -1.65724256         2974.445     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.197
                                      (S)             0.199
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000168

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05464836     -2023733.597    -0.991
   7   1s1/2  1/2  -1   2    -392.05464321      2023733.578     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.01042047      -180158.996    -0.998
   7   2s1/2  1/2  -1   3     -43.01075152       180157.141     0.998
                                                     -1.854     0.000

   7   2p3/2 -3/2  -2   9     -35.61444722       -30276.133    -0.998
   7   2p3/2 -1/2  -2   3     -35.61453314       -10087.804    -0.333
   7   2p1/2 -1/2   1   5     -36.13490768       -53017.278     0.332
   7   2p3/2  1/2  -2   3     -35.61461909        10096.186     0.332
   7   2p1/2  1/2   1   3     -36.13482359        53009.216    -0.331
   7   2p3/2  3/2  -2   3     -35.61470507        30275.818     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95297319       -25413.607    -1.000
   7   3s1/2  1/2  -1   3      -3.95382296        25414.251     1.000
                                                      0.645    -0.000

   7   3p3/2 -3/2  -2  14      -2.03415996        -3605.459    -1.000
   7   3p3/2 -1/2  -2   4      -2.03443296        -1188.508    -0.345
   7   3p1/2 -1/2   1   5      -2.09627271        -6346.268     0.345
   7   3p3/2  1/2  -2   3      -2.03470840         1215.717     0.321
   7   3p1/2  1/2   1   3      -2.09599627         6318.901    -0.321
   7   3p3/2  3/2  -2   3      -2.03498635         3605.619     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.222
                                      (S)            -1.228
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000163

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21942924     -2312162.605    -0.990
   8   1s1/2  1/2  -1   2    -430.21945282      2312161.811     0.990
                                                     -0.795     0.000

   8   2s1/2 -1/2  -1   7     -48.06144025      -209123.915    -0.998
   8   2s1/2  1/2  -1   3     -48.06632084       209096.739     0.998
                                                    -27.176     0.000

   8   2p3/2 -3/2  -2   9     -40.11666147       -35189.128    -0.998
   8   2p3/2 -1/2  -2   4     -40.11793080       -11670.138    -0.338
   8   2p1/2 -1/2   1   5     -40.75280004       -61940.103     0.337
   8   2p3/2  1/2  -2   3     -40.11920511        11788.803     0.327
   8   2p1/2  1/2   1   3     -40.75155394        61826.097    -0.326
   8   2p3/2  3/2  -2   3     -40.12048445        35184.538     0.998
                                                      0.069     0.000

   8   3s1/2 -1/2  -1  11      -4.49620260       -29946.985    -1.000
   8   3s1/2  1/2  -1   3      -4.50764482        29958.833     1.000
                                                     11.848    -0.000

   8   3p3/2 -3/2  -2  14      -2.38868906        -4286.570    -1.000
   8   3p3/2 -1/2  -2   4      -2.39205404        -1289.727    -0.452
   8   3p1/2 -1/2   1   5      -2.47323583        -7709.151     0.452
   8   3p3/2  1/2  -2   4      -2.39572588         1642.077     0.196
   8   3p1/2  1/2   1   4      -2.46954692         7354.122    -0.196
   8   3p3/2  3/2  -2   3      -2.39980766         4289.249     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.052
                                      (S)           -16.123
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001072


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324667551
                  INT       -0.0324667551     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001216432
                  INT       -0.0001216432     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030329
                  INT        0.0000030329     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241452090
                  INT       -0.0241452090     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003819862
                  INT       -0.0003819862     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000722496
                  INT       -0.0000722496     RAT   1.0000000000
 IT   3  charge   DNS        0.0010596118
                  INT        0.0010596118     RAT   1.0000000000
 IT   3  spin     DNS       -0.0024637796
                  INT       -0.0024637796     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000474652
                  INT        0.0000474652     RAT   1.0000000000
 IT   4  charge   DNS        0.0151823343
                  INT        0.0151823343     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027204634
                  INT       -0.0027204634     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000078595
                  INT       -0.0000078595     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329313429
                  INT       -0.0329313429     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001403573
                  INT       -0.0001403573     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000107
                  INT       -0.0000000107     RAT   0.9999999996
 IT   6  charge   DNS       -0.0499928162
                  INT       -0.0499928162     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006199087
                  INT       -0.0006199087     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000131585
                  INT        0.0000131585     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435793729
                  INT       -0.0435793729     RAT   1.0000000000
 IT   7  spin     DNS        0.0000278185
                  INT        0.0000278185     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000513622
                  INT       -0.0000513622     RAT   1.0000000000
 IT   8  charge   DNS       -0.0275996771
                  INT       -0.0275996771     RAT   1.0000000000
 IT   8  spin     DNS        0.0041629635
                  INT        0.0041629635     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002558394
                  INT       -0.0002558394     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999986722
 <SCF>:     TOTDOSEF    30.2929458004  TOTDOSEFX   30.2929458004

 <CHRDNS>:  TOTNOS       8.9999986722  DQ          -0.0000013278
 <CHRDNS>:  TOTDOS      30.2929458004  TOTDOSX     30.2929458004


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000133 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69921541


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0009  -0.0004  -0.00000  0.00000    -1.26 s      0.01
  p    1.5614   1.5347    0.0102  -0.0007   0.00038 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0207   0.0006  -0.00105 -0.00001    -0.01 cor    0.01
  f    0.3699   0.0596    0.0045   0.0005  -0.00024  0.00001   -0.01
 sum   3.5372   2.9681    0.0364  -0.0001  -0.00090 -0.00001    -1.27 v+c   -1.26
 E_band         1.28636246 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1657   0.5636    0.0004  -0.0003  -0.00000  0.00000    -1.72 s      0.68
  p    2.6634   0.6619   -0.0159  -0.0004   0.00011 -0.00003    -0.03 ns    -0.01
  d   17.3243   2.6044   -0.4787  -0.0071   0.02264 -0.00027    -0.04 cor    0.67
  f    0.3788   0.0666    0.0043   0.0004  -0.00017  0.00001   -0.01
 sum  20.5322   3.8965   -0.4899  -0.0074   0.02257 -0.00029    -1.80 v+c   -1.13
 E_band         2.21884434 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0005  -0.0007  -0.00000  0.00000    -3.68 s      3.44
  p    2.4772   0.7278   -0.0088  -0.0010   0.00019 -0.00002    -0.02 ns    -0.02
  d   17.8004   3.5920   -0.2547  -0.0352   0.00869  0.00050     0.26 cor    3.42
  f    0.3654   0.0633    0.0042   0.0004  -0.00018  0.00001   -0.01
 sum  20.8036   4.9896   -0.2587  -0.0364   0.00869  0.00049    -3.44 v+c   -0.02
 E_band         2.86843956 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0007  -0.0010  -0.00000  0.00000    -5.83 s      7.12
  p    2.4102   0.7692   -0.0054  -0.0015   0.00021 -0.00002    -0.00 ns    -0.03
  d   16.2537   4.5988    0.1809  -0.0705  -0.01572  0.00062     0.53 cor    7.09
  f    0.3523   0.0605    0.0041   0.0004  -0.00018  0.00001   -0.01
 sum  19.1764   6.0683    0.1802  -0.0726  -0.01569  0.00061    -5.31 v+c    1.78
 E_band         3.50214052 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0045   0.0003  -0.00000 -0.00000     0.90 s      0.03
  p    1.4927   1.5392    0.0110  -0.0002  -0.00020  0.00001     0.00 ns     0.00
  d    1.9196   0.3695   -0.0092  -0.0011   0.00077 -0.00000     0.01 cor    0.03
  f    0.3390   0.0626   -0.0015  -0.0004   0.00007 -0.00000    0.00
 sum   3.9905   3.0118    0.0048  -0.0015   0.00064  0.00000     0.92 v+c    0.95
 E_band         1.26499142 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0039  -0.0001  -0.00000  0.00000    -0.47 s      0.20
  p    2.0725   0.7246    0.0051  -0.0010  -0.00025  0.00001     0.02 ns    -0.00
  d   11.9362   2.5905    0.1718  -0.0018  -0.00782  0.00008     0.02 cor    0.20
  f    0.3699   0.0687   -0.0012  -0.0004   0.00006 -0.00000    0.00
 sum  14.5955   3.9358    0.1796  -0.0033  -0.00800  0.00008    -0.42 v+c   -0.22
 E_band         2.16201838 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0039   0.0001  -0.00000 -0.00000     0.64 s     -1.23
  p    1.9756   0.7830    0.0063  -0.0007  -0.00025  0.00001     0.01 ns     0.01
  d   16.7995   3.5852    0.3129   0.0127  -0.00998 -0.00035    -0.14 cor   -1.22
  f    0.3551   0.0657   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  19.3494   5.0266    0.3219   0.0117  -0.01017 -0.00035     0.51 v+c   -0.71
 E_band         2.80466275 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0039   0.0016  -0.00000 -0.00000     9.25 s    -16.12
  p    1.9605   0.8148    0.0040   0.0016  -0.00021 -0.00001    -0.03 ns     0.07
  d   21.2463   4.6078    0.3799   0.1597   0.05374 -0.00223    -1.53 cor  -16.05
  f    0.3410   0.0627   -0.0010  -0.0003   0.00006 -0.00000    0.00
 sum  23.7728   6.1068    0.3868   0.1626   0.05360 -0.00225     7.69 v+c   -8.36
 E_band         3.45545092 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2929   9.0000             0.0116           -0.00035
 E_band         4.88407757 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968064929508380     
 <SCF>:   QEL    21.896530567352357     
 <SCF>:   QEL    22.989643208014812     
 <SCF>:   QEL    24.068266075202686     
 <SCF>:   QEL    13.011783416693868     
 <SCF>:   QEL    21.935765541435899     
 <SCF>:   QEL    23.026577017496791     
 <SCF>:   QEL    24.106797463361659     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96806  -0.03194   0.00000    1  -0.00714   0.00500
       2   721  22  21.89653  -0.10347  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827   0.00000    1  -0.00714   0.00500
       5   721  13  13.01178   0.01178  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93577  -0.06423   0.00000    2   0.00714  -0.00500
       7   721  23  23.02658   0.02658  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10680   0.10680  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211388

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  1.9424D-05     B =  8.8586D-06
     rms-error for type  2:  V =  2.9136D-05     B =  5.7929D-06
     rms-error for type  3:  V =  1.5170D-05     B =  4.5107D-05
     rms-error for type  4:  V =  1.2713D-05     B =  1.1754D-04
     rms-error for type  5:  V =  2.6679D-05     B =  1.9072D-05
     rms-error for type  6:  V =  6.3355D-06     B =  2.8797D-05
     rms-error for type  7:  V =  6.7992D-06     B =  1.0709D-05
     rms-error for type  8:  V =  1.0348D-05     B =  2.2210D-04
     iter.  59     average:  V =  2.9136D-05     B =  2.2210D-04

     execution time for last iteration        13.682 sec


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


 *******************************************************************************
  59 ERR 0.291E-04 0.222E-03 EF  0.69922  0.00000 D  30.293 M   0.0116  -0.0004
     ETOT      -3090.30211388    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388220     2     2    core     -
          Al     1  13   2  s  1/2      -6.751608     2     4    core     -
          Al     1  13   2  p  1/2      -3.994693
          Al     1  13   2  p  3/2      -3.962369     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622573     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133218     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689064
          Ti     2  22   2  p  3/2     -31.266064     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370509     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686591
          Ti     2  22   3  p  3/2      -1.638488     6    18    core     -

          V      3  23   1  s  1/2    -392.031505     2     2    core     -
          V      3  23   2  s  1/2     -42.986868     2     4    core     -
          V      3  23   2  p  1/2     -36.111224
          V      3  23   2  p  3/2     -35.590932     6    10    core     -
          V      3  23   3  s  1/2      -3.933645     2    12    core     -
          V      3  23   3  p  1/2      -2.077463
          V      3  23   3  p  3/2      -2.016031     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204682     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050041     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738260
          Cr     4  24   2  p  3/2     -40.104667     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489594     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459293
          Cr     4  24   3  p  3/2      -2.382585     6    18    core     -

          Al     5  13   1  s  1/2    -109.410845     2     2    core     -
          Al     5  13   2  s  1/2      -6.768304     2     4    core     -
          Al     5  13   2  p  1/2      -4.011589
          Al     5  13   2  p  3/2      -3.979235     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647136     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159794     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715418
          Ti     6  22   2  p  3/2     -31.292428     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391055     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705549
          Ti     6  22   3  p  3/2      -1.657289     6    18    core     -

          V      7  23   1  s  1/2    -392.054642     2     2    core     -
          V      7  23   2  s  1/2     -43.010584     2     4    core     -
          V      7  23   2  p  1/2     -36.134864
          V      7  23   2  p  3/2     -35.614574     6    10    core     -
          V      7  23   3  s  1/2      -3.953398     2    12    core     -
          V      7  23   3  p  1/2      -2.096132
          V      7  23   3  p  3/2      -2.034573     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219436     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063879     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752169
          Cr     8  24   2  p  3/2     -40.118570     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501924     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471033
          Cr     8  24   3  p  3/2      -2.394249     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38822727      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38821213       345271.664     0.997
                                                      0.011    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161622       -23337.711    -1.000
   1   2s1/2  1/2  -1   3      -6.75159939        23337.705     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96237912        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237250        -1181.949    -0.333
   1   2p1/2 -1/2   1   5      -3.99468963        -6004.828     0.332
   1   2p3/2  1/2  -2   3      -3.96236589         1180.735     0.334
   1   2p1/2  1/2   1   3      -3.99469625         6006.040    -0.334
   1   2p3/2  3/2  -2   3      -3.96235928         3544.025     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    -355.62257533     -1761355.425    -0.992
   2   1s1/2  1/2  -1   2    -355.62257126      1761355.441     0.992
                                                      0.016    -0.000

   2   2s1/2 -1/2  -1   8     -38.13329480      -154129.397    -0.999
   2   2s1/2  1/2  -1   3     -38.13314198       154130.213     0.999
                                                      0.816    -0.000

   2   2p3/2 -3/2  -2  10     -31.26612460       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.26608390        -8617.562    -0.333
   2   2p1/2 -1/2   1   5     -31.68904376       -45066.030     0.332
   2   2p3/2  1/2  -2   3     -31.26604320         8613.396     0.333
   2   2p1/2  1/2   1   3     -31.68908368        45070.056    -0.332
   2   2p3/2  3/2  -2   2     -31.26600251        25846.504     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37073038       -21222.729    -1.000
   2   3s1/2  1/2  -1   3      -3.37028861        21222.572     1.000
                                                     -0.156     0.000

   2   3p3/2 -3/2  -2  14      -1.63870574        -2966.712    -1.000
   2   3p3/2 -1/2  -2   4      -1.63855998         -996.523    -0.325
   2   3p1/2 -1/2   1   5      -1.68651936        -5180.028     0.325
   2   3p3/2  1/2  -2   3      -1.63841510          981.469     0.341
   2   3p1/2  1/2   1   3      -1.68666452         5195.120    -0.341
   2   3p3/2  3/2  -2   3      -1.63827108         2966.670     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.671
                                      (S)             0.676
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000307

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03150836     -2023733.248    -0.991
   3   1s1/2  1/2  -1   2    -392.03150130      2023733.371     0.991
                                                      0.123    -0.000

   3   2s1/2 -1/2  -1   7     -42.98730689      -180155.555    -0.998
   3   2s1/2  1/2  -1   3     -42.98643010       180160.367     0.998
                                                      4.812    -0.000

   3   2p3/2 -3/2  -2   9     -35.59127749       -30275.694    -0.998
   3   2p3/2 -1/2  -2   3     -35.59104690       -10103.290    -0.332
   3   2p1/2 -1/2   1   5     -36.11111159       -53002.640     0.331
   3   2p3/2  1/2  -2   3     -35.59081652        10080.821     0.334
   3   2p1/2  1/2   1   3     -36.11133720        53024.284    -0.333
   3   2p3/2  3/2  -2   3     -35.59058633        30276.508     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93478434       -25389.386    -1.000
   3   3s1/2  1/2  -1   3      -3.93250543        25387.887     1.000
                                                     -1.499     0.000

   3   3p3/2 -3/2  -2  14      -2.01714618        -3599.550    -1.000
   3   3p3/2 -1/2  -2   4      -2.01638456        -1238.475    -0.300
   3   3p1/2 -1/2   1   5      -2.07710883        -6283.511     0.300
   3   3p3/2  1/2  -2   4      -2.01564163         1164.993     0.365
   3   3p1/2  1/2   1   4      -2.07785399         6357.338    -0.365
   3   3p3/2  3/2  -2   3      -2.01491607         3599.198     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.417
                                      (S)             3.436
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000667

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20469068     -2312159.323    -0.990
   4   1s1/2  1/2  -1   2    -430.20467302      2312159.682     0.990
                                                      0.359    -0.000

   4   2s1/2 -1/2  -1   7     -48.05110528      -209103.158    -0.998
   4   2s1/2  1/2  -1   3     -48.04897583       209114.980     0.998
                                                     11.822    -0.000

   4   2p3/2 -3/2  -2   9     -40.10550273       -35185.517    -0.998
   4   2p3/2 -1/2  -2   3     -40.10494492       -11754.866    -0.330
   4   2p1/2 -1/2   1   5     -40.73798848       -61858.051     0.329
   4   2p3/2  1/2  -2   3     -40.10438807        11703.012     0.335
   4   2p1/2  1/2   1   3     -40.73853307        61907.880    -0.334
   4   2p3/2  3/2  -2   3     -40.10383218        35187.513     0.998
                                                     -0.030    -0.000

   4   3s1/2 -1/2  -1  11      -4.49209733       -29942.551    -1.000
   4   3s1/2  1/2  -1   3      -4.48709020        29937.471     1.000
                                                     -5.080     0.000

   4   3p3/2 -3/2  -2  14      -2.38501912        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38332572        -1511.890    -0.275
   4   3p1/2 -1/2   1   5      -2.45854859        -7478.085     0.275
   4   3p3/2  1/2  -2   4      -2.38170562         1358.596     0.388
   4   3p1/2  1/2   1   4      -2.46017600         7632.522    -0.388
   4   3p3/2  3/2  -2   3      -2.38015007         4283.880     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.070
                                      (S)             7.102
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000582

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084258      -345275.141    -0.997
   5   1s1/2  1/2  -1   2    -109.41084727       345275.154     0.997
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830309       -23350.197    -1.000
   5   2s1/2  1/2  -1   2      -6.76830553        23350.212     1.000
                                                      0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923438        -3547.013    -1.000
   5   2p3/2 -1/2  -2   4      -3.97923512        -1182.270    -0.333
   5   2p1/2 -1/2   1   6      -4.01158894        -6010.519     0.333
   5   2p3/2  1/2  -2   3      -3.97923586         1182.406     0.333
   5   2p1/2  1/2   1   3      -4.01158818         6010.380    -0.333
   5   2p3/2  3/2  -2   2      -3.97923660         3547.016     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714029     -1761353.773    -0.992
   6   1s1/2  1/2  -1   2    -355.64713208      1761353.810     0.992
                                                      0.037    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980720      -154128.701    -0.999
   6   2s1/2  1/2  -1   2     -38.15978071       154128.806     0.999
                                                      0.105    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244057       -25845.893    -0.998
   6   2p3/2 -1/2  -2   4     -31.29243244        -8615.717    -0.333
   6   2p1/2 -1/2   1   5     -31.71541387       -45066.683     0.332
   6   2p3/2  1/2  -2   3     -31.29242432         8614.884     0.333
   6   2p1/2  1/2   1   3     -31.71542192        45067.500    -0.332
   6   2p3/2  3/2  -2   2     -31.29241619        25845.910     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39109847       -21256.151    -1.000
   6   3s1/2  1/2  -1   3      -3.39101187        21256.208     1.000
                                                      0.056    -0.000

   6   3p3/2 -3/2  -2  14      -1.65733458        -2974.422    -1.000
   6   3p3/2 -1/2  -2   4      -1.65730388         -993.072    -0.332
   6   3p1/2 -1/2   1   5      -1.70553398        -5199.289     0.331
   6   3p3/2  1/2  -2   3      -1.65727323          989.893     0.335
   6   3p1/2  1/2   1   3      -1.70556451         5202.443    -0.335
   6   3p3/2  3/2  -2   3      -1.65724261         2974.445     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.197
                                      (S)             0.198
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000168

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05464492     -2023733.594    -0.991
   7   1s1/2  1/2  -1   2    -392.05463977      2023733.575     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.01041837      -180158.994    -0.998
   7   2s1/2  1/2  -1   3     -43.01075034       180157.134     0.998
                                                     -1.859     0.000

   7   2p3/2 -3/2  -2   9     -35.61444501       -30276.133    -0.998
   7   2p3/2 -1/2  -2   3     -35.61453117       -10087.792    -0.333
   7   2p1/2 -1/2   1   5     -36.13490593       -53017.288     0.332
   7   2p3/2  1/2  -2   3     -35.61461736        10096.197     0.332
   7   2p1/2  1/2   1   3     -36.13482160        53009.203    -0.331
   7   2p3/2  3/2  -2   3     -35.61470359        30275.817     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95297198       -25413.605    -1.000
   7   3s1/2  1/2  -1   3      -3.95382416        25414.251     1.000
                                                      0.646    -0.000

   7   3p3/2 -3/2  -2  14      -2.03415879        -3605.459    -1.000
   7   3p3/2 -1/2  -2   4      -2.03443256        -1188.471    -0.345
   7   3p1/2 -1/2   1   5      -2.09627312        -6346.305     0.345
   7   3p3/2  1/2  -2   3      -2.03470879         1215.758     0.321
   7   3p1/2  1/2   1   3      -2.09599589         6318.860    -0.321
   7   3p3/2  3/2  -2   3      -2.03498754         3605.619     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.225
                                      (S)            -1.232
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000163

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21942397     -2312162.600    -0.990
   8   1s1/2  1/2  -1   2    -430.21944749      2312161.808     0.990
                                                     -0.792     0.000

   8   2s1/2 -1/2  -1   7     -48.06144522      -209123.867    -0.998
   8   2s1/2  1/2  -1   3     -48.06631195       209096.768     0.998
                                                    -27.099     0.000

   8   2p3/2 -3/2  -2   9     -40.11666450       -35189.119    -0.998
   8   2p3/2 -1/2  -2   4     -40.11793024       -11670.303    -0.338
   8   2p1/2 -1/2   1   5     -40.75279582       -61939.941     0.337
   8   2p3/2  1/2  -2   3     -40.11920093        11788.631     0.327
   8   2p1/2  1/2   1   3     -40.75155325        61826.259    -0.326
   8   2p3/2  3/2  -2   3     -40.12047663        35184.543     0.998
                                                      0.069     0.000

   8   3s1/2 -1/2  -1  11      -4.49621938       -29947.003    -1.000
   8   3s1/2  1/2  -1   3      -4.50762921        29958.816     1.000
                                                     11.813    -0.000

   8   3p3/2 -3/2  -2  14      -2.38870530        -4286.574    -1.000
   8   3p3/2 -1/2  -2   4      -2.39206168        -1290.028    -0.452
   8   3p1/2 -1/2   1   5      -2.47322922        -7708.846     0.452
   8   3p3/2  1/2  -2   4      -2.39572333         1641.367     0.196
   8   3p1/2  1/2   1   4      -2.46955055         7354.837    -0.196
   8   3p3/2  3/2  -2   3      -2.39979247         4289.246     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.008
                                      (S)           -16.078
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001070


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324668386
                  INT       -0.0324668386     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001213924
                  INT       -0.0001213924     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030265
                  INT        0.0000030265     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241445707
                  INT       -0.0241445707     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003807105
                  INT       -0.0003807105     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000720811
                  INT       -0.0000720811     RAT   1.0000000000
 IT   3  charge   DNS        0.0010598081
                  INT        0.0010598081     RAT   1.0000000000
 IT   3  spin     DNS       -0.0024575754
                  INT       -0.0024575754     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000473426
                  INT        0.0000473426     RAT   1.0000000000
 IT   4  charge   DNS        0.0151825322
                  INT        0.0151825322     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027135345
                  INT       -0.0027135345     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000078256
                  INT       -0.0000078256     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329313485
                  INT       -0.0329313485     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001400172
                  INT       -0.0001400172     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000119
                  INT       -0.0000000119     RAT   0.9999999972
 IT   6  charge   DNS       -0.0499928706
                  INT       -0.0499928706     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006185680
                  INT       -0.0006185680     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000131317
                  INT        0.0000131317     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435796190
                  INT       -0.0435796190     RAT   1.0000000000
 IT   7  spin     DNS        0.0000281510
                  INT        0.0000281510     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000512844
                  INT       -0.0000512844     RAT   1.0000000000
 IT   8  charge   DNS       -0.0276007157
                  INT       -0.0276007157     RAT   1.0000000000
 IT   8  spin     DNS        0.0041510337
                  INT        0.0041510337     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002551570
                  INT       -0.0002551570     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000022801
 <SCF>:     TOTDOSEF    30.2928868861  TOTDOSEFX   30.2928868861

 <CHRDNS>:  TOTNOS       9.0000022801  DQ           0.0000022801
 <CHRDNS>:  TOTDOS      30.2928868861  TOTDOSX     30.2928868861


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000228 els.
 E_F CORRECTION     -0.00000008
 NEW FERMI ENERGY    0.69921533


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0009  -0.0004  -0.00000  0.00000    -1.25 s      0.01
  p    1.5614   1.5347    0.0102  -0.0007   0.00038 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0207   0.0006  -0.00104 -0.00001    -0.01 cor    0.01
  f    0.3699   0.0596    0.0045   0.0005  -0.00024  0.00001   -0.01
 sum   3.5372   2.9681    0.0363  -0.0001  -0.00090 -0.00001    -1.27 v+c   -1.26
 E_band         1.28636232 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1657   0.5636    0.0004  -0.0003  -0.00000  0.00000    -1.72 s      0.68
  p    2.6634   0.6619   -0.0159  -0.0004   0.00011 -0.00003    -0.03 ns    -0.01
  d   17.3242   2.6044   -0.4775  -0.0071   0.02258 -0.00027    -0.04 cor    0.67
  f    0.3788   0.0666    0.0043   0.0004  -0.00017  0.00001   -0.01
 sum  20.5322   3.8965   -0.4887  -0.0074   0.02251 -0.00029    -1.80 v+c   -1.13
 E_band         2.21884438 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0005  -0.0007  -0.00000  0.00000    -3.67 s      3.44
  p    2.4772   0.7278   -0.0088  -0.0010   0.00019 -0.00002    -0.02 ns    -0.02
  d   17.8003   3.5920   -0.2540  -0.0351   0.00866  0.00050     0.26 cor    3.42
  f    0.3654   0.0633    0.0042   0.0004  -0.00018  0.00001   -0.01
 sum  20.8035   4.9896   -0.2581  -0.0363   0.00866  0.00049    -3.43 v+c   -0.02
 E_band         2.86843930 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0007  -0.0010  -0.00000  0.00000    -5.81 s      7.10
  p    2.4102   0.7692   -0.0054  -0.0015   0.00021 -0.00002    -0.00 ns    -0.03
  d   16.2537   4.5988    0.1803  -0.0703  -0.01567  0.00061     0.52 cor    7.07
  f    0.3523   0.0605    0.0041   0.0004  -0.00018  0.00001   -0.01
 sum  19.1763   6.0683    0.1796  -0.0724  -0.01564  0.00061    -5.30 v+c    1.77
 E_band         3.50214093 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0044   0.0003  -0.00000 -0.00000     0.90 s      0.03
  p    1.4927   1.5392    0.0110  -0.0002  -0.00020  0.00001     0.00 ns    -0.00
  d    1.9196   0.3695   -0.0092  -0.0011   0.00077 -0.00000     0.01 cor    0.03
  f    0.3390   0.0626   -0.0015  -0.0004   0.00007 -0.00000    0.00
 sum   3.9905   3.0118    0.0048  -0.0015   0.00064  0.00000     0.92 v+c    0.94
 E_band         1.26499093 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0039  -0.0001  -0.00000  0.00000    -0.47 s      0.20
  p    2.0725   0.7246    0.0051  -0.0010  -0.00025  0.00001     0.02 ns    -0.00
  d   11.9362   2.5905    0.1713  -0.0018  -0.00780  0.00008     0.02 cor    0.20
  f    0.3699   0.0687   -0.0012  -0.0004   0.00006 -0.00000    0.00
 sum  14.5955   3.9358    0.1791  -0.0033  -0.00798  0.00008    -0.42 v+c   -0.22
 E_band         2.16201775 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0039   0.0001  -0.00000 -0.00000     0.64 s     -1.23
  p    1.9755   0.7830    0.0062  -0.0007  -0.00025  0.00001     0.01 ns     0.01
  d   16.7995   3.5852    0.3122   0.0127  -0.00995 -0.00035    -0.14 cor   -1.23
  f    0.3551   0.0657   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  19.3493   5.0266    0.3211   0.0118  -0.01014 -0.00035     0.51 v+c   -0.71
 E_band         2.80466191 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0039   0.0016  -0.00000 -0.00000     9.22 s    -16.08
  p    1.9605   0.8148    0.0040   0.0016  -0.00021 -0.00001    -0.03 ns     0.07
  d   21.2464   4.6078    0.3790   0.1593   0.05359 -0.00223    -1.52 cor  -16.01
  f    0.3410   0.0627   -0.0010  -0.0003   0.00006 -0.00000    0.00
 sum  23.7729   6.1068    0.3859   0.1621   0.05344 -0.00224     7.67 v+c   -8.34
 E_band         3.45545220 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2929   9.0000             0.0116           -0.00035
 E_band         4.88407733 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968065596725303     
 <SCF>:   QEL    21.896530445223274     
 <SCF>:   QEL    22.989643095413903     
 <SCF>:   QEL    24.068266563409601     
 <SCF>:   QEL    13.011782510040527     
 <SCF>:   QEL    21.935765034845478     
 <SCF>:   QEL    23.026576569914511     
 <SCF>:   QEL    24.106797563275624     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96807  -0.03193   0.00000    1  -0.00714   0.00500
       2   721  22  21.89653  -0.10347   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01178   0.01178  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93577  -0.06423   0.00000    2   0.00714  -0.00500
       7   721  23  23.02658   0.02658   0.00000    2   0.00714  -0.00500
       8   721  24  24.10680   0.10680   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211389

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  1.3404D-05     B =  8.1402D-06
     rms-error for type  2:  V =  1.7776D-05     B =  6.1706D-06
     rms-error for type  3:  V =  7.2339D-06     B =  4.7282D-05
     rms-error for type  4:  V =  1.1177D-05     B =  1.1262D-04
     rms-error for type  5:  V =  2.1927D-05     B =  1.8668D-05
     rms-error for type  6:  V =  5.1681D-06     B =  2.9746D-05
     rms-error for type  7:  V =  5.2797D-06     B =  1.3785D-05
     rms-error for type  8:  V =  8.6515D-06     B =  2.2424D-04
     iter.  60     average:  V =  2.1927D-05     B =  2.2424D-04

     execution time for last iteration        13.675 sec


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


 *******************************************************************************
  60 ERR 0.219E-04 0.224E-03 EF  0.69922 -0.00000 D  30.293 M   0.0116  -0.0004
     ETOT      -3090.30211389    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388219     2     2    core     -
          Al     1  13   2  s  1/2      -6.751608     2     4    core     -
          Al     1  13   2  p  1/2      -3.994693
          Al     1  13   2  p  3/2      -3.962369     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622572     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133218     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689063
          Ti     2  22   2  p  3/2     -31.266063     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370509     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686591
          Ti     2  22   3  p  3/2      -1.638488     6    18    core     -

          V      3  23   1  s  1/2    -392.031503     2     2    core     -
          V      3  23   2  s  1/2     -42.986868     2     4    core     -
          V      3  23   2  p  1/2     -36.111223
          V      3  23   2  p  3/2     -35.590931     6    10    core     -
          V      3  23   3  s  1/2      -3.933645     2    12    core     -
          V      3  23   3  p  1/2      -2.077463
          V      3  23   3  p  3/2      -2.016031     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204678     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050039     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738258
          Cr     4  24   2  p  3/2     -40.104666     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489594     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459293
          Cr     4  24   3  p  3/2      -2.382585     6    18    core     -

          Al     5  13   1  s  1/2    -109.410844     2     2    core     -
          Al     5  13   2  s  1/2      -6.768304     2     4    core     -
          Al     5  13   2  p  1/2      -4.011588
          Al     5  13   2  p  3/2      -3.979235     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647135     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159793     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715417
          Ti     6  22   2  p  3/2     -31.292428     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391055     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705549
          Ti     6  22   3  p  3/2      -1.657289     6    18    core     -

          V      7  23   1  s  1/2    -392.054640     2     2    core     -
          V      7  23   2  s  1/2     -43.010584     2     4    core     -
          V      7  23   2  p  1/2     -36.134863
          V      7  23   2  p  3/2     -35.614573     6    10    core     -
          V      7  23   3  s  1/2      -3.953398     2    12    core     -
          V      7  23   3  p  1/2      -2.096132
          V      7  23   3  p  3/2      -2.034573     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219433     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063878     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752168
          Cr     8  24   2  p  3/2     -40.118569     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501925     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471034
          Cr     8  24   3  p  3/2      -2.394249     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38822663      -345271.651    -0.997
   1   1s1/2  1/2  -1   2    -109.38821151       345271.663     0.997
                                                      0.011    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161625       -23337.711    -1.000
   1   2s1/2  1/2  -1   3      -6.75159945        23337.705     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96237916        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237255        -1181.948    -0.333
   1   2p1/2 -1/2   1   5      -3.99468969        -6004.829     0.332
   1   2p3/2  1/2  -2   3      -3.96236595         1180.736     0.334
   1   2p1/2  1/2   1   3      -3.99469630         6006.039    -0.334
   1   2p3/2  3/2  -2   3      -3.96235935         3544.025     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    -355.62257380     -1761355.423    -0.992
   2   1s1/2  1/2  -1   2    -355.62256975      1761355.440     0.992
                                                      0.016    -0.000

   2   2s1/2 -1/2  -1   8     -38.13329398      -154129.396    -0.999
   2   2s1/2  1/2  -1   3     -38.13314152       154130.210     0.999
                                                      0.814    -0.000

   2   2p3/2 -3/2  -2  10     -31.26612371       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.26608311        -8617.557    -0.333
   2   2p1/2 -1/2   1   5     -31.68904306       -45066.035     0.332
   2   2p3/2  1/2  -2   3     -31.26604251         8613.401     0.333
   2   2p1/2  1/2   1   3     -31.68908289        45070.051    -0.332
   2   2p3/2  3/2  -2   2     -31.26600192        25846.503     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37072984       -21222.728    -1.000
   2   3s1/2  1/2  -1   3      -3.37028916        21222.572     1.000
                                                     -0.156     0.000

   2   3p3/2 -3/2  -2  14      -1.63870521        -2966.712    -1.000
   2   3p3/2 -1/2  -2   4      -1.63855981         -996.504    -0.325
   2   3p1/2 -1/2   1   5      -1.68651954        -5180.047     0.325
   2   3p3/2  1/2  -2   3      -1.63841528          981.487     0.341
   2   3p1/2  1/2   1   3      -1.68666434         5195.102    -0.341
   2   3p3/2  3/2  -2   3      -1.63827162         2966.670     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.669
                                      (S)             0.674
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000306

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03150667     -2023733.246    -0.991
   3   1s1/2  1/2  -1   2    -392.03149962      2023733.369     0.991
                                                      0.123    -0.000

   3   2s1/2 -1/2  -1   7     -42.98730526      -180155.558    -0.998
   3   2s1/2  1/2  -1   3     -42.98643022       180160.360     0.998
                                                      4.802    -0.000

   3   2p3/2 -3/2  -2   9     -35.59127593       -30275.695    -0.998
   3   2p3/2 -1/2  -2   3     -35.59104581       -10103.267    -0.332
   3   2p1/2 -1/2   1   5     -36.11111094       -53002.661     0.331
   3   2p3/2  1/2  -2   3     -35.59081588        10080.844     0.334
   3   2p1/2  1/2   1   3     -36.11133610        53024.262    -0.333
   3   2p3/2  3/2  -2   3     -35.59058616        30276.507     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93478216       -25389.384    -1.000
   3   3s1/2  1/2  -1   3      -3.93250784        25387.888     1.000
                                                     -1.496     0.000

   3   3p3/2 -3/2  -2  14      -2.01714405        -3599.550    -1.000
   3   3p3/2 -1/2  -2   4      -2.01638400        -1238.393    -0.300
   3   3p1/2 -1/2   1   5      -2.07710962        -6283.593     0.300
   3   3p3/2  1/2  -2   4      -2.01564256         1165.059     0.365
   3   3p1/2  1/2   1   4      -2.07785328         6357.271    -0.365
   3   3p3/2  3/2  -2   3      -2.01491843         3599.198     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.410
                                      (S)             3.429
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000665

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20468710     -2312159.321    -0.990
   4   1s1/2  1/2  -1   2    -430.20466949      2312159.679     0.990
                                                      0.358    -0.000

   4   2s1/2 -1/2  -1   7     -48.05110047      -209103.170    -0.998
   4   2s1/2  1/2  -1   3     -48.04897752       209114.957     0.998
                                                     11.786    -0.000

   4   2p3/2 -3/2  -2   9     -40.10549837       -35185.519    -0.998
   4   2p3/2 -1/2  -2   3     -40.10494226       -11754.786    -0.330
   4   2p1/2 -1/2   1   5     -40.73798746       -61858.126     0.329
   4   2p3/2  1/2  -2   3     -40.10438711        11703.090     0.335
   4   2p1/2  1/2   1   3     -40.73853040        61907.802    -0.334
   4   2p3/2  3/2  -2   3     -40.10383291        35187.509     0.998
                                                     -0.030    -0.000

   4   3s1/2 -1/2  -1  11      -4.49208982       -29942.542    -1.000
   4   3s1/2  1/2  -1   3      -4.48709800        29937.478     1.000
                                                     -5.065     0.000

   4   3p3/2 -3/2  -2  14      -2.38501180        -4285.023    -1.000
   4   3p3/2 -1/2  -2   4      -2.38332380        -1511.611    -0.275
   4   3p1/2 -1/2   1   5      -2.45855078        -7478.365     0.275
   4   3p3/2  1/2  -2   4      -2.38170865         1358.788     0.388
   4   3p1/2  1/2   1   4      -2.46017323         7632.328    -0.388
   4   3p3/2  3/2  -2   3      -2.38015766         4283.882     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.048
                                      (S)             7.079
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000580

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084174      -345275.139    -0.997
   5   1s1/2  1/2  -1   2    -109.41084641       345275.152     0.997
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830280       -23350.197    -1.000
   5   2s1/2  1/2  -1   2      -6.76830523        23350.212     1.000
                                                      0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923411        -3547.013    -1.000
   5   2p3/2 -1/2  -2   4      -3.97923485        -1182.270    -0.333
   5   2p1/2 -1/2   1   6      -4.01158866        -6010.519     0.333
   5   2p3/2  1/2  -2   3      -3.97923559         1182.406     0.333
   5   2p1/2  1/2   1   3      -4.01158792         6010.380    -0.333
   5   2p3/2  3/2  -2   2      -3.97923632         3547.016     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64713868     -1761353.771    -0.992
   6   1s1/2  1/2  -1   2    -355.64713048      1761353.808     0.992
                                                      0.037    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980687      -154128.698    -0.999
   6   2s1/2  1/2  -1   2     -38.15978010       154128.804     0.999
                                                      0.107    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244009       -25845.893    -0.998
   6   2p3/2 -1/2  -2   4     -31.29243189        -8615.721    -0.333
   6   2p1/2 -1/2   1   5     -31.71541324       -45066.679     0.332
   6   2p3/2  1/2  -2   3     -31.29242369         8614.880     0.333
   6   2p1/2  1/2   1   3     -31.71542135        45067.503    -0.332
   6   2p3/2  3/2  -2   2     -31.29241550        25845.910     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39109902       -21256.152    -1.000
   6   3s1/2  1/2  -1   3      -3.39101159        21256.208     1.000
                                                      0.056    -0.000

   6   3p3/2 -3/2  -2  14      -1.65733511        -2974.422    -1.000
   6   3p3/2 -1/2  -2   4      -1.65730414         -993.086    -0.332
   6   3p1/2 -1/2   1   5      -1.70553397        -5199.274     0.331
   6   3p3/2  1/2  -2   3      -1.65727321          989.879     0.335
   6   3p1/2  1/2   1   3      -1.70556477         5202.457    -0.335
   6   3p3/2  3/2  -2   3      -1.65724232         2974.445     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.198
                                      (S)             0.200
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000169

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05464298     -2023733.592    -0.991
   7   1s1/2  1/2  -1   2    -392.05463783      2023733.573     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.01041660      -180158.997    -0.998
   7   2s1/2  1/2  -1   3     -43.01075058       180157.126     0.998
                                                     -1.871     0.000

   7   2p3/2 -3/2  -2   9     -35.61444332       -30276.133    -0.998
   7   2p3/2 -1/2  -2   3     -35.61453001       -10087.766    -0.333
   7   2p1/2 -1/2   1   5     -36.13490528       -53017.312     0.332
   7   2p3/2  1/2  -2   3     -35.61461673        10096.223     0.332
   7   2p1/2  1/2   1   3     -36.13482043        53009.178    -0.331
   7   2p3/2  3/2  -2   3     -35.61470348        30275.815     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95296948       -25413.603    -1.000
   7   3s1/2  1/2  -1   3      -3.95382690        25414.253     1.000
                                                      0.650    -0.000

   7   3p3/2 -3/2  -2  14      -2.03415634        -3605.458    -1.000
   7   3p3/2 -1/2  -2   4      -2.03443179        -1188.389    -0.345
   7   3p1/2 -1/2   1   5      -2.09627412        -6346.387     0.345
   7   3p3/2  1/2  -2   3      -2.03470973         1215.845     0.321
   7   3p1/2  1/2   1   3      -2.09599518         6318.771    -0.321
   7   3p3/2  3/2  -2   3      -2.03499022         3605.620     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.233
                                      (S)            -1.240
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000165

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21942087     -2312162.596    -0.990
   8   1s1/2  1/2  -1   2    -430.21944432      2312161.806     0.990
                                                     -0.790     0.000

   8   2s1/2 -1/2  -1   7     -48.06145075      -209123.826    -0.998
   8   2s1/2  1/2  -1   3     -48.06630477       209096.798     0.998
                                                    -27.028     0.000

   8   2p3/2 -3/2  -2   9     -40.11666837       -35189.112    -0.998
   8   2p3/2 -1/2  -2   4     -40.11793082       -11670.454    -0.338
   8   2p1/2 -1/2   1   5     -40.75279303       -61939.793     0.337
   8   2p3/2  1/2  -2   3     -40.11919819        11788.473     0.327
   8   2p1/2  1/2   1   3     -40.75155372        61826.408    -0.326
   8   2p3/2  3/2  -2   3     -40.12047054        35184.547     0.998
                                                      0.069     0.000

   8   3s1/2 -1/2  -1  11      -4.49623489       -29947.020    -1.000
   8   3s1/2  1/2  -1   3      -4.50761493        29958.802     1.000
                                                     11.782    -0.000

   8   3p3/2 -3/2  -2  14      -2.38872031        -4286.578    -1.000
   8   3p3/2 -1/2  -2   4      -2.39206877        -1290.307    -0.452
   8   3p1/2 -1/2   1   5      -2.47322321        -7708.565     0.452
   8   3p3/2  1/2  -2   4      -2.39572105         1640.714     0.196
   8   3p1/2  1/2   1   4      -2.46955396         7355.494    -0.196
   8   3p3/2  3/2  -2   3      -2.39977855         4289.242     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -15.967
                                      (S)           -16.036
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001067


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324668911
                  INT       -0.0324668911     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001212111
                  INT       -0.0001212111     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030221
                  INT        0.0000030221     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241440916
                  INT       -0.0241440916     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003792758
                  INT       -0.0003792758     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000719596
                  INT       -0.0000719596     RAT   1.0000000000
 IT   3  charge   DNS        0.0010599517
                  INT        0.0010599517     RAT   1.0000000000
 IT   3  spin     DNS       -0.0024517896
                  INT       -0.0024517896     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000472072
                  INT        0.0000472072     RAT   1.0000000000
 IT   4  charge   DNS        0.0151827780
                  INT        0.0151827780     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027072858
                  INT       -0.0027072858     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000077953
                  INT       -0.0000077953     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329313459
                  INT       -0.0329313459     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001397236
                  INT       -0.0001397236     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000133
                  INT       -0.0000000133     RAT   1.0000000009
 IT   6  charge   DNS       -0.0499928932
                  INT       -0.0499928932     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006175671
                  INT       -0.0006175671     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000131071
                  INT        0.0000131071     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435797725
                  INT       -0.0435797725     RAT   1.0000000000
 IT   7  spin     DNS        0.0000286088
                  INT        0.0000286088     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000512573
                  INT       -0.0000512573     RAT   1.0000000000
 IT   8  charge   DNS       -0.0276016041
                  INT       -0.0276016041     RAT   1.0000000000
 IT   8  spin     DNS        0.0041394685
                  INT        0.0041394685     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002545384
                  INT       -0.0002545384     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000034173
 <SCF>:     TOTDOSEF    30.2928641927  TOTDOSEFX   30.2928641927

 <CHRDNS>:  TOTNOS       9.0000034173  DQ           0.0000034173
 <CHRDNS>:  TOTDOS      30.2928641927  TOTDOSX     30.2928641927


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000342 els.
 E_F CORRECTION     -0.00000011
 NEW FERMI ENERGY    0.69921522


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0009  -0.0004  -0.00000  0.00000    -1.25 s      0.01
  p    1.5614   1.5347    0.0102  -0.0007   0.00038 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0206   0.0006  -0.00104 -0.00001    -0.01 cor    0.01
  f    0.3699   0.0596    0.0044   0.0005  -0.00024  0.00001   -0.01
 sum   3.5372   2.9681    0.0362  -0.0001  -0.00090 -0.00001    -1.26 v+c   -1.26
 E_band         1.28636196 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1657   0.5636    0.0004  -0.0003  -0.00000  0.00000    -1.72 s      0.67
  p    2.6634   0.6619   -0.0159  -0.0004   0.00011 -0.00003    -0.03 ns    -0.01
  d   17.3242   2.6044   -0.4764  -0.0071   0.02252 -0.00027    -0.04 cor    0.67
  f    0.3788   0.0666    0.0043   0.0004  -0.00017  0.00001   -0.01
 sum  20.5321   3.8965   -0.4877  -0.0073   0.02246 -0.00029    -1.79 v+c   -1.13
 E_band         2.21884406 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0005  -0.0007  -0.00000  0.00000    -3.66 s      3.43
  p    2.4772   0.7278   -0.0088  -0.0010   0.00019 -0.00002    -0.02 ns    -0.02
  d   17.8002   3.5920   -0.2535  -0.0350   0.00864  0.00050     0.26 cor    3.41
  f    0.3654   0.0633    0.0042   0.0004  -0.00018  0.00001   -0.01
 sum  20.8034   4.9896   -0.2576  -0.0363   0.00864  0.00049    -3.43 v+c   -0.02
 E_band         2.86843876 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0007  -0.0010  -0.00000  0.00000    -5.80 s      7.08
  p    2.4102   0.7692   -0.0055  -0.0015   0.00021 -0.00002    -0.00 ns    -0.03
  d   16.2537   4.5988    0.1795  -0.0701  -0.01562  0.00061     0.52 cor    7.05
  f    0.3523   0.0605    0.0041   0.0004  -0.00018  0.00001   -0.01
 sum  19.1763   6.0683    0.1788  -0.0722  -0.01559  0.00060    -5.28 v+c    1.77
 E_band         3.50214110 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0044   0.0003  -0.00000 -0.00000     0.89 s      0.03
  p    1.4927   1.5392    0.0110  -0.0002  -0.00020  0.00001     0.00 ns    -0.00
  d    1.9196   0.3695   -0.0092  -0.0011   0.00077 -0.00000     0.01 cor    0.03
  f    0.3390   0.0626   -0.0015  -0.0004   0.00007 -0.00000    0.00
 sum   3.9905   3.0118    0.0048  -0.0015   0.00063  0.00000     0.91 v+c    0.94
 E_band         1.26499056 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0039  -0.0001  -0.00000  0.00000    -0.47 s      0.20
  p    2.0725   0.7246    0.0051  -0.0010  -0.00025  0.00001     0.02 ns    -0.00
  d   11.9361   2.5905    0.1708  -0.0018  -0.00778  0.00008     0.02 cor    0.20
  f    0.3699   0.0687   -0.0012  -0.0004   0.00006 -0.00000    0.00
 sum  14.5954   3.9358    0.1785  -0.0033  -0.00796  0.00008    -0.42 v+c   -0.22
 E_band         2.16201726 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0039   0.0001  -0.00000 -0.00000     0.64 s     -1.24
  p    1.9755   0.7830    0.0062  -0.0007  -0.00025  0.00001     0.01 ns     0.01
  d   16.7994   3.5852    0.3115   0.0127  -0.00992 -0.00035    -0.14 cor   -1.23
  f    0.3551   0.0657   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  19.3493   5.0266    0.3204   0.0118  -0.01011 -0.00035     0.52 v+c   -0.72
 E_band         2.80466128 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0039   0.0016  -0.00000 -0.00000     9.20 s    -16.04
  p    1.9605   0.8148    0.0040   0.0016  -0.00021 -0.00001    -0.03 ns     0.07
  d   21.2466   4.6078    0.3781   0.1589   0.05344 -0.00222    -1.52 cor  -15.97
  f    0.3410   0.0627   -0.0010  -0.0003   0.00006 -0.00000    0.00
 sum  23.7731   6.1068    0.3850   0.1617   0.05330 -0.00223     7.65 v+c   -8.32
 E_band         3.45545334 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2929   9.0000             0.0115           -0.00035
 E_band         4.88407693 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968065611413902     
 <SCF>:   QEL    21.896530099898243     
 <SCF>:   QEL    22.989642887640144     
 <SCF>:   QEL    24.068266910776767     
 <SCF>:   QEL    13.011782329929137     
 <SCF>:   QEL    21.935764883277880     
 <SCF>:   QEL    23.026576508283139     
 <SCF>:   QEL    24.106797865015221     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96807  -0.03193   0.00000    1  -0.00714   0.00500
       2   721  22  21.89653  -0.10347   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827   0.00000    1  -0.00714   0.00500
       5   721  13  13.01178   0.01178  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02658   0.02658   0.00000    2   0.00714  -0.00500
       8   721  24  24.10680   0.10680  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211390

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  1.1964D-05     B =  8.0968D-06
     rms-error for type  2:  V =  1.1138D-05     B =  6.3552D-06
     rms-error for type  3:  V =  4.8581D-06     B =  4.8083D-05
     rms-error for type  4:  V =  8.8974D-06     B =  1.0866D-04
     rms-error for type  5:  V =  1.7793D-05     B =  1.8740D-05
     rms-error for type  6:  V =  4.4322D-06     B =  3.2251D-05
     rms-error for type  7:  V =  3.9026D-06     B =  2.0371D-05
     rms-error for type  8:  V =  6.7063D-06     B =  2.2518D-04
     iter.  61     average:  V =  1.7793D-05     B =  2.2518D-04

     execution time for last iteration        13.698 sec


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


 *******************************************************************************
  61 ERR 0.178E-04 0.225E-03 EF  0.69922 -0.00000 D  30.293 M   0.0115  -0.0004
     ETOT      -3090.30211390    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388219     2     2    core     -
          Al     1  13   2  s  1/2      -6.751608     2     4    core     -
          Al     1  13   2  p  1/2      -3.994693
          Al     1  13   2  p  3/2      -3.962369     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622572     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133218     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689063
          Ti     2  22   2  p  3/2     -31.266063     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370509     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686591
          Ti     2  22   3  p  3/2      -1.638488     6    18    core     -

          V      3  23   1  s  1/2    -392.031504     2     2    core     -
          V      3  23   2  s  1/2     -42.986868     2     4    core     -
          V      3  23   2  p  1/2     -36.111223
          V      3  23   2  p  3/2     -35.590931     6    10    core     -
          V      3  23   3  s  1/2      -3.933645     2    12    core     -
          V      3  23   3  p  1/2      -2.077464
          V      3  23   3  p  3/2      -2.016031     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204679     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050039     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738258
          Cr     4  24   2  p  3/2     -40.104666     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489594     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459294
          Cr     4  24   3  p  3/2      -2.382585     6    18    core     -

          Al     5  13   1  s  1/2    -109.410844     2     2    core     -
          Al     5  13   2  s  1/2      -6.768304     2     4    core     -
          Al     5  13   2  p  1/2      -4.011588
          Al     5  13   2  p  3/2      -3.979235     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647135     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159794     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715417
          Ti     6  22   2  p  3/2     -31.292428     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391055     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705549
          Ti     6  22   3  p  3/2      -1.657289     6    18    core     -

          V      7  23   1  s  1/2    -392.054641     2     2    core     -
          V      7  23   2  s  1/2     -43.010584     2     4    core     -
          V      7  23   2  p  1/2     -36.134863
          V      7  23   2  p  3/2     -35.614573     6    10    core     -
          V      7  23   3  s  1/2      -3.953398     2    12    core     -
          V      7  23   3  p  1/2      -2.096132
          V      7  23   3  p  3/2      -2.034573     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219433     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063878     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752169
          Cr     8  24   2  p  3/2     -40.118570     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501925     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471034
          Cr     8  24   3  p  3/2      -2.394250     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38822630      -345271.651    -0.997
   1   1s1/2  1/2  -1   2    -109.38821121       345271.662     0.997
                                                      0.011    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161609       -23337.711    -1.000
   1   2s1/2  1/2  -1   3      -6.75159933        23337.705     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96237901        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237242        -1181.946    -0.333
   1   2p1/2 -1/2   1   5      -3.99468957        -6004.830     0.332
   1   2p3/2  1/2  -2   3      -3.96236583         1180.737     0.334
   1   2p1/2  1/2   1   3      -3.99469616         6006.038    -0.334
   1   2p3/2  3/2  -2   3      -3.96235924         3544.025     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    -355.62257434     -1761355.424    -0.992
   2   1s1/2  1/2  -1   2    -355.62257029      1761355.440     0.992
                                                      0.016    -0.000

   2   2s1/2 -1/2  -1   8     -38.13329406      -154129.397    -0.999
   2   2s1/2  1/2  -1   3     -38.13314178       154130.210     0.999
                                                      0.813    -0.000

   2   2p3/2 -3/2  -2  10     -31.26612386       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.26608330        -8617.555    -0.333
   2   2p1/2 -1/2   1   5     -31.68904330       -45066.037     0.332
   2   2p3/2  1/2  -2   3     -31.26604275         8613.403     0.333
   2   2p1/2  1/2   1   3     -31.68908308        45070.049    -0.332
   2   2p3/2  3/2  -2   2     -31.26600220        25846.503     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37072959       -21222.728    -1.000
   2   3s1/2  1/2  -1   3      -3.37028939        21222.573     1.000
                                                     -0.156     0.000

   2   3p3/2 -3/2  -2  14      -1.63870496        -2966.712    -1.000
   2   3p3/2 -1/2  -2   4      -1.63855972         -996.496    -0.325
   2   3p1/2 -1/2   1   5      -1.68651960        -5180.055     0.325
   2   3p3/2  1/2  -2   3      -1.63841535          981.495     0.341
   2   3p1/2  1/2   1   3      -1.68666424         5195.094    -0.341
   2   3p3/2  3/2  -2   3      -1.63827184         2966.670     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.669
                                      (S)             0.674
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000306

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03150709     -2023733.247    -0.991
   3   1s1/2  1/2  -1   2    -392.03150006      2023733.369     0.991
                                                      0.123    -0.000

   3   2s1/2 -1/2  -1   7     -42.98730488      -180155.561    -0.998
   3   2s1/2  1/2  -1   3     -42.98643083       180160.358     0.998
                                                      4.797    -0.000

   3   2p3/2 -3/2  -2   9     -35.59127569       -30275.695    -0.998
   3   2p3/2 -1/2  -2   3     -35.59104583       -10103.255    -0.332
   3   2p1/2 -1/2   1   5     -36.11111122       -53002.674     0.331
   3   2p3/2  1/2  -2   3     -35.59081616        10080.856     0.334
   3   2p1/2  1/2   1   3     -36.11133613        53024.250    -0.333
   3   2p3/2  3/2  -2   3     -35.59058669        30276.507     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93478093       -25389.383    -1.000
   3   3s1/2  1/2  -1   3      -3.93250916        25387.889     1.000
                                                     -1.494     0.000

   3   3p3/2 -3/2  -2  14      -2.01714285        -3599.550    -1.000
   3   3p3/2 -1/2  -2   4      -2.01638367        -1238.348    -0.300
   3   3p1/2 -1/2   1   5      -2.07711005        -6283.639     0.300
   3   3p3/2  1/2  -2   4      -2.01564306         1165.096     0.365
   3   3p1/2  1/2   1   4      -2.07785287         6357.234    -0.365
   3   3p3/2  3/2  -2   3      -2.01491973         3599.198     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.406
                                      (S)             3.425
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000665

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20468762     -2312159.322    -0.990
   4   1s1/2  1/2  -1   2    -430.20467003      2312159.679     0.990
                                                      0.357    -0.000

   4   2s1/2 -1/2  -1   7     -48.05109896      -209103.180    -0.998
   4   2s1/2  1/2  -1   3     -48.04897928       209114.948     0.998
                                                     11.768    -0.000

   4   2p3/2 -3/2  -2   9     -40.10549725       -35185.520    -0.998
   4   2p3/2 -1/2  -2   3     -40.10494200       -11754.746    -0.330
   4   2p1/2 -1/2   1   5     -40.73798804       -61858.165     0.329
   4   2p3/2  1/2  -2   3     -40.10438770        11703.129     0.335
   4   2p1/2  1/2   1   3     -40.73853014        61907.765    -0.334
   4   2p3/2  3/2  -2   3     -40.10383435        35187.507     0.998
                                                     -0.030    -0.000

   4   3s1/2 -1/2  -1  11      -4.49208604       -29942.539    -1.000
   4   3s1/2  1/2  -1   3      -4.48710196        29937.482     1.000
                                                     -5.057     0.000

   4   3p3/2 -3/2  -2  14      -2.38500812        -4285.023    -1.000
   4   3p3/2 -1/2  -2   4      -2.38332285        -1511.470    -0.275
   4   3p1/2 -1/2   1   5      -2.45855191        -7478.507     0.275
   4   3p3/2  1/2  -2   4      -2.38171019         1358.885     0.388
   4   3p1/2  1/2   1   4      -2.46017185         7632.230    -0.387
   4   3p3/2  3/2  -2   3      -2.38016151         4283.883     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.036
                                      (S)             7.068
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000579

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084157      -345275.139    -0.997
   5   1s1/2  1/2  -1   2    -109.41084624       345275.152     0.997
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830285       -23350.197    -1.000
   5   2s1/2  1/2  -1   2      -6.76830528        23350.212     1.000
                                                      0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923417        -3547.013    -1.000
   5   2p3/2 -1/2  -2   4      -3.97923491        -1182.270    -0.333
   5   2p1/2 -1/2   1   6      -4.01158872        -6010.519     0.333
   5   2p3/2  1/2  -2   3      -3.97923564         1182.406     0.333
   5   2p1/2  1/2   1   3      -4.01158797         6010.380    -0.333
   5   2p3/2  3/2  -2   2      -3.97923638         3547.016     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64713883     -1761353.771    -0.992
   6   1s1/2  1/2  -1   2    -355.64713065      1761353.808     0.992
                                                      0.037    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980693      -154128.698    -0.999
   6   2s1/2  1/2  -1   2     -38.15978021       154128.804     0.999
                                                      0.106    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244016       -25845.893    -0.998
   6   2p3/2 -1/2  -2   4     -31.29243197        -8615.720    -0.333
   6   2p1/2 -1/2   1   5     -31.71541334       -45066.680     0.332
   6   2p3/2  1/2  -2   3     -31.29242379         8614.881     0.333
   6   2p1/2  1/2   1   3     -31.71542144        45067.502    -0.332
   6   2p3/2  3/2  -2   2     -31.29241561        25845.910     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39109902       -21256.152    -1.000
   6   3s1/2  1/2  -1   3      -3.39101177        21256.208     1.000
                                                      0.056    -0.000

   6   3p3/2 -3/2  -2  14      -1.65733510        -2974.422    -1.000
   6   3p3/2 -1/2  -2   4      -1.65730420         -993.083    -0.332
   6   3p1/2 -1/2   1   5      -1.70553409        -5199.278     0.331
   6   3p3/2  1/2  -2   3      -1.65727333          989.882     0.335
   6   3p1/2  1/2   1   3      -1.70556483         5202.454    -0.335
   6   3p3/2  3/2  -2   3      -1.65724250         2974.445     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.198
                                      (S)             0.199
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000168

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05464312     -2023733.592    -0.991
   7   1s1/2  1/2  -1   2    -392.05463797      2023733.573     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.01041661      -180158.997    -0.998
   7   2s1/2  1/2  -1   3     -43.01075062       180157.126     0.998
                                                     -1.871     0.000

   7   2p3/2 -3/2  -2   9     -35.61444334       -30276.133    -0.998
   7   2p3/2 -1/2  -2   3     -35.61453004       -10087.766    -0.333
   7   2p1/2 -1/2   1   5     -36.13490532       -53017.312     0.332
   7   2p3/2  1/2  -2   3     -35.61461677        10096.223     0.332
   7   2p1/2  1/2   1   3     -36.13482047        53009.177    -0.331
   7   2p3/2  3/2  -2   3     -35.61470353        30275.815     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95296951       -25413.603    -1.000
   7   3s1/2  1/2  -1   3      -3.95382703        25414.253     1.000
                                                      0.650    -0.000

   7   3p3/2 -3/2  -2  14      -2.03415637        -3605.458    -1.000
   7   3p3/2 -1/2  -2   4      -2.03443186        -1188.388    -0.345
   7   3p1/2 -1/2   1   5      -2.09627422        -6346.388     0.345
   7   3p3/2  1/2  -2   3      -2.03470983         1215.847     0.321
   7   3p1/2  1/2   1   3      -2.09599525         6318.770    -0.321
   7   3p3/2  3/2  -2   3      -2.03499035         3605.620     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.233
                                      (S)            -1.240
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000165

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21942156     -2312162.596    -0.990
   8   1s1/2  1/2  -1   2    -430.21944497      2312161.807     0.990
                                                     -0.789     0.000

   8   2s1/2 -1/2  -1   7     -48.06145511      -209123.804    -0.998
   8   2s1/2  1/2  -1   3     -48.06630134       209096.820     0.998
                                                    -26.985     0.000

   8   2p3/2 -3/2  -2   9     -40.11667190       -35189.109    -0.998
   8   2p3/2 -1/2  -2   4     -40.11793232       -11670.547    -0.338
   8   2p1/2 -1/2   1   5     -40.75279250       -61939.704     0.337
   8   2p3/2  1/2  -2   3     -40.11919766        11788.377     0.327
   8   2p1/2  1/2   1   3     -40.75155517        61826.501    -0.326
   8   2p3/2  3/2  -2   3     -40.12046796        35184.551     0.998
                                                      0.069     0.000

   8   3s1/2 -1/2  -1  11      -4.49624437       -29947.031    -1.000
   8   3s1/2  1/2  -1   3      -4.50760618        29958.793     1.000
                                                     11.762    -0.000

   8   3p3/2 -3/2  -2  14      -2.38872950        -4286.580    -1.000
   8   3p3/2 -1/2  -2   4      -2.39207311        -1290.477    -0.452
   8   3p1/2 -1/2   1   5      -2.47321953        -7708.393     0.451
   8   3p3/2  1/2  -2   4      -2.39571964         1640.314     0.197
   8   3p1/2  1/2   1   4      -2.46955605         7355.896    -0.197
   8   3p3/2  3/2  -2   3      -2.39977004         4289.240     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -15.941
                                      (S)           -16.011
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001065


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324669026
                  INT       -0.0324669026     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001210439
                  INT       -0.0001210439     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030179
                  INT        0.0000030179     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241438822
                  INT       -0.0241438822     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003786157
                  INT       -0.0003786157     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000718539
                  INT       -0.0000718539     RAT   1.0000000000
 IT   3  charge   DNS        0.0010600190
                  INT        0.0010600190     RAT   1.0000000000
 IT   3  spin     DNS       -0.0024482128
                  INT       -0.0024482128     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000471418
                  INT        0.0000471418     RAT   1.0000000000
 IT   4  charge   DNS        0.0151829611
                  INT        0.0151829611     RAT   1.0000000000
 IT   4  spin     DNS       -0.0027032516
                  INT       -0.0027032516     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000077789
                  INT       -0.0000077789     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329313347
                  INT       -0.0329313347     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001395182
                  INT       -0.0001395182     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000137
                  INT       -0.0000000137     RAT   1.0000000011
 IT   6  charge   DNS       -0.0499928791
                  INT       -0.0499928791     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006167012
                  INT       -0.0006167012     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000130915
                  INT        0.0000130915     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435798405
                  INT       -0.0435798405     RAT   1.0000000000
 IT   7  spin     DNS        0.0000287286
                  INT        0.0000287286     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000511949
                  INT       -0.0000511949     RAT   1.0000000000
 IT   8  charge   DNS       -0.0276020888
                  INT       -0.0276020888     RAT   1.0000000000
 IT   8  spin     DNS        0.0041329103
                  INT        0.0041329103     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002541476
                  INT       -0.0002541476     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000014085
 <SCF>:     TOTDOSEF    30.2928735887  TOTDOSEFX   30.2928735887

 <CHRDNS>:  TOTNOS       9.0000014085  DQ           0.0000014085
 <CHRDNS>:  TOTDOS      30.2928735887  TOTDOSX     30.2928735887


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000141 els.
 E_F CORRECTION     -0.00000005
 NEW FERMI ENERGY    0.69921517


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0009  -0.0004  -0.00000  0.00000    -1.25 s      0.01
  p    1.5614   1.5347    0.0102  -0.0007   0.00038 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0206   0.0006  -0.00104 -0.00001    -0.01 cor    0.01
  f    0.3699   0.0596    0.0044   0.0005  -0.00024  0.00001   -0.01
 sum   3.5372   2.9681    0.0361  -0.0001  -0.00090 -0.00001    -1.26 v+c   -1.26
 E_band         1.28636170 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1657   0.5636    0.0004  -0.0003  -0.00000  0.00000    -1.72 s      0.67
  p    2.6634   0.6619   -0.0158  -0.0004   0.00011 -0.00003    -0.03 ns    -0.01
  d   17.3241   2.6044   -0.4757  -0.0071   0.02249 -0.00027    -0.04 cor    0.67
  f    0.3788   0.0666    0.0043   0.0004  -0.00017  0.00001   -0.01
 sum  20.5321   3.8965   -0.4869  -0.0073   0.02242 -0.00029    -1.79 v+c   -1.12
 E_band         2.21884397 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0005  -0.0007  -0.00000  0.00000    -3.66 s      3.42
  p    2.4772   0.7278   -0.0088  -0.0010   0.00019 -0.00002    -0.02 ns    -0.02
  d   17.8002   3.5920   -0.2532  -0.0350   0.00862  0.00050     0.26 cor    3.41
  f    0.3654   0.0633    0.0042   0.0004  -0.00018  0.00001   -0.01
 sum  20.8034   4.9896   -0.2572  -0.0362   0.00863  0.00049    -3.42 v+c   -0.02
 E_band         2.86843851 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0007  -0.0010  -0.00000  0.00000    -5.79 s      7.07
  p    2.4102   0.7692   -0.0054  -0.0015   0.00021 -0.00002    -0.00 ns    -0.03
  d   16.2537   4.5988    0.1792  -0.0700  -0.01560  0.00061     0.52 cor    7.04
  f    0.3523   0.0605    0.0040   0.0004  -0.00018  0.00001   -0.01
 sum  19.1763   6.0683    0.1785  -0.0721  -0.01557  0.00060    -5.27 v+c    1.76
 E_band         3.50214131 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0044   0.0003  -0.00000 -0.00000     0.89 s      0.03
  p    1.4927   1.5392    0.0109  -0.0002  -0.00020  0.00001     0.00 ns    -0.00
  d    1.9196   0.3695   -0.0092  -0.0011   0.00076 -0.00000     0.01 cor    0.03
  f    0.3390   0.0626   -0.0014  -0.0004   0.00007 -0.00000    0.00
 sum   3.9904   3.0118    0.0048  -0.0015   0.00063  0.00000     0.91 v+c    0.94
 E_band         1.26499051 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0039  -0.0001  -0.00000  0.00000    -0.47 s      0.20
  p    2.0725   0.7246    0.0051  -0.0010  -0.00025  0.00001     0.02 ns    -0.00
  d   11.9361   2.5905    0.1706  -0.0018  -0.00776  0.00008     0.02 cor    0.20
  f    0.3699   0.0687   -0.0012  -0.0004   0.00006 -0.00000    0.00
 sum  14.5954   3.9358    0.1783  -0.0033  -0.00795  0.00008    -0.42 v+c   -0.22
 E_band         2.16201720 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0039   0.0001  -0.00000 -0.00000     0.64 s     -1.24
  p    1.9755   0.7830    0.0062  -0.0007  -0.00025  0.00001     0.01 ns     0.01
  d   16.7994   3.5852    0.3111   0.0127  -0.00990 -0.00035    -0.14 cor   -1.23
  f    0.3551   0.0657   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  19.3492   5.0266    0.3200   0.0118  -0.01009 -0.00035     0.52 v+c   -0.72
 E_band         2.80466095 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0039   0.0016  -0.00000 -0.00000     9.18 s    -16.01
  p    1.9605   0.8148    0.0040   0.0016  -0.00021 -0.00001    -0.03 ns     0.07
  d   21.2468   4.6078    0.3776   0.1586   0.05336 -0.00222    -1.52 cor  -15.94
  f    0.3410   0.0627   -0.0010  -0.0003   0.00006 -0.00000    0.00
 sum  23.7732   6.1068    0.3844   0.1615   0.05321 -0.00223     7.64 v+c   -8.31
 E_band         3.45545410 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2929   9.0000             0.0115           -0.00035
 E_band         4.88407687 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968065207284933     
 <SCF>:   QEL    21.896529967772103     
 <SCF>:   QEL    22.989642784915588     
 <SCF>:   QEL    24.068267340450834     
 <SCF>:   QEL    13.011782594983154     
 <SCF>:   QEL    21.935765050323742     
 <SCF>:   QEL    23.026576406691266     
 <SCF>:   QEL    24.106798003441490     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96807  -0.03193   0.00000    1  -0.00714   0.00500
       2   721  22  21.89653  -0.10347   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01178   0.01178  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93577  -0.06423  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02658   0.02658  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10680   0.10680   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211390

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  9.6430D-06     B =  7.8928D-06
     rms-error for type  2:  V =  9.1721D-06     B =  6.8423D-06
     rms-error for type  3:  V =  4.5200D-06     B =  4.9130D-05
     rms-error for type  4:  V =  4.6804D-06     B =  1.0719D-04
     rms-error for type  5:  V =  1.3868D-05     B =  1.8545D-05
     rms-error for type  6:  V =  3.3926D-06     B =  3.2210D-05
     rms-error for type  7:  V =  4.3475D-06     B =  2.1596D-05
     rms-error for type  8:  V =  5.2996D-06     B =  2.2552D-04
     iter.  62     average:  V =  1.3868D-05     B =  2.2552D-04

     execution time for last iteration        13.683 sec


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


 *******************************************************************************
  62 ERR 0.139E-04 0.226E-03 EF  0.69922 -0.00000 D  30.293 M   0.0115  -0.0004
     ETOT      -3090.30211390    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388218     2     2    core     -
          Al     1  13   2  s  1/2      -6.751607     2     4    core     -
          Al     1  13   2  p  1/2      -3.994693
          Al     1  13   2  p  3/2      -3.962369     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622574     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133219     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689064
          Ti     2  22   2  p  3/2     -31.266064     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370509     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686591
          Ti     2  22   3  p  3/2      -1.638488     6    18    core     -

          V      3  23   1  s  1/2    -392.031505     2     2    core     -
          V      3  23   2  s  1/2     -42.986868     2     4    core     -
          V      3  23   2  p  1/2     -36.111224
          V      3  23   2  p  3/2     -35.590932     6    10    core     -
          V      3  23   3  s  1/2      -3.933645     2    12    core     -
          V      3  23   3  p  1/2      -2.077464
          V      3  23   3  p  3/2      -2.016031     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204680     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050039     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738258
          Cr     4  24   2  p  3/2     -40.104666     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489594     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459294
          Cr     4  24   3  p  3/2      -2.382585     6    18    core     -

          Al     5  13   1  s  1/2    -109.410842     2     2    core     -
          Al     5  13   2  s  1/2      -6.768304     2     4    core     -
          Al     5  13   2  p  1/2      -4.011588
          Al     5  13   2  p  3/2      -3.979235     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647135     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159794     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715417
          Ti     6  22   2  p  3/2     -31.292428     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391056     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705550
          Ti     6  22   3  p  3/2      -1.657289     6    18    core     -

          V      7  23   1  s  1/2    -392.054640     2     2    core     -
          V      7  23   2  s  1/2     -43.010583     2     4    core     -
          V      7  23   2  p  1/2     -36.134862
          V      7  23   2  p  3/2     -35.614573     6    10    core     -
          V      7  23   3  s  1/2      -3.953398     2    12    core     -
          V      7  23   3  p  1/2      -2.096132
          V      7  23   3  p  3/2      -2.034574     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219435     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063879     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752170
          Cr     8  24   2  p  3/2     -40.118571     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501926     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471035
          Cr     8  24   3  p  3/2      -2.394251     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38822526      -345271.649    -0.997
   1   1s1/2  1/2  -1   2    -109.38821027       345271.660     0.997
                                                      0.011    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161576       -23337.711    -1.000
   1   2s1/2  1/2  -1   3      -6.75159911        23337.706     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96237871        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237216        -1181.942    -0.333
   1   2p1/2 -1/2   1   5      -3.99468936        -6004.835     0.332
   1   2p3/2  1/2  -2   3      -3.96236561         1180.741     0.334
   1   2p1/2  1/2   1   3      -3.99469590         6006.034    -0.334
   1   2p3/2  3/2  -2   3      -3.96235907         3544.025     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.005
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62257631     -1761355.425    -0.992
   2   1s1/2  1/2  -1   2    -355.62257229      1761355.442     0.992
                                                      0.016    -0.000

   2   2s1/2 -1/2  -1   8     -38.13329444      -154129.401    -0.999
   2   2s1/2  1/2  -1   3     -38.13314283       154130.210     0.999
                                                      0.809    -0.000

   2   2p3/2 -3/2  -2  10     -31.26612444       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26608406        -8617.545    -0.333
   2   2p1/2 -1/2   1   5     -31.68904426       -45066.047     0.332
   2   2p3/2  1/2  -2   3     -31.26604369         8613.413     0.333
   2   2p1/2  1/2   1   3     -31.68908386        45070.041    -0.332
   2   2p3/2  3/2  -2   2     -31.26600333        25846.504     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37072862       -21222.730    -1.000
   2   3s1/2  1/2  -1   3      -3.37029035        21222.575     1.000
                                                     -0.155     0.000

   2   3p3/2 -3/2  -2  14      -1.63870398        -2966.713    -1.000
   2   3p3/2 -1/2  -2   4      -1.63855937         -996.462    -0.325
   2   3p1/2 -1/2   1   5      -1.68651988        -5180.090     0.325
   2   3p3/2  1/2  -2   3      -1.63841564          981.527     0.341
   2   3p1/2  1/2   1   3      -1.68666389         5195.063    -0.341
   2   3p3/2  3/2  -2   3      -1.63827275         2966.671     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.666
                                      (S)             0.671
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000305

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03150826     -2023733.248    -0.991
   3   1s1/2  1/2  -1   2    -392.03150127      2023733.370     0.991
                                                      0.122    -0.000

   3   2s1/2 -1/2  -1   7     -42.98730322      -180155.572    -0.998
   3   2s1/2  1/2  -1   3     -42.98643292       180160.349     0.998
                                                      4.776    -0.000

   3   2p3/2 -3/2  -2   9     -35.59127454       -30275.697    -0.998
   3   2p3/2 -1/2  -2   3     -35.59104566       -10103.206    -0.332
   3   2p1/2 -1/2   1   5     -36.11111203       -53002.721     0.331
   3   2p3/2  1/2  -2   3     -35.59081698        10080.904     0.334
   3   2p1/2  1/2   1   3     -36.11133597        53024.204    -0.333
   3   2p3/2  3/2  -2   3     -35.59058849        30276.505     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93477619       -25389.380    -1.000
   3   3s1/2  1/2  -1   3      -3.93251416        25387.892     1.000
                                                     -1.488     0.000

   3   3p3/2 -3/2  -2  14      -2.01713821        -3599.549    -1.000
   3   3p3/2 -1/2  -2   4      -2.01638237        -1238.174    -0.301
   3   3p1/2 -1/2   1   5      -2.07711162        -6283.814     0.300
   3   3p3/2  1/2  -2   4      -2.01564493         1165.237     0.365
   3   3p1/2  1/2   1   4      -2.07785126         6357.093    -0.365
   3   3p3/2  3/2  -2   3      -2.01492463         3599.199     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.392
                                      (S)             3.410
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000662

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20468834     -2312159.325    -0.990
   4   1s1/2  1/2  -1   2    -430.20467085      2312159.680     0.990
                                                      0.355    -0.000

   4   2s1/2 -1/2  -1   7     -48.05109239      -209103.215    -0.998
   4   2s1/2  1/2  -1   3     -48.04898546       209114.913     0.998
                                                     11.698    -0.000

   4   2p3/2 -3/2  -2   9     -40.10549212       -35185.527    -0.998
   4   2p3/2 -1/2  -2   3     -40.10494022       -11754.590    -0.330
   4   2p1/2 -1/2   1   5     -40.73798954       -61858.315     0.329
   4   2p3/2  1/2  -2   3     -40.10438926        11703.283     0.335
   4   2p1/2  1/2   1   3     -40.73852838        61907.617    -0.334
   4   2p3/2  3/2  -2   3     -40.10383923        35187.502     0.998
                                                     -0.030    -0.000

   4   3s1/2 -1/2  -1  11      -4.49207115       -29942.525    -1.000
   4   3s1/2  1/2  -1   3      -4.48711723        29937.497     1.000
                                                     -5.029     0.000

   4   3p3/2 -3/2  -2  14      -2.38499361        -4285.019    -1.000
   4   3p3/2 -1/2  -2   4      -2.38331899        -1510.921    -0.276
   4   3p1/2 -1/2   1   5      -2.45855616        -7479.059     0.275
   4   3p3/2  1/2  -2   4      -2.38171607         1359.265     0.387
   4   3p1/2  1/2   1   4      -2.46016632         7631.848    -0.387
   4   3p3/2  3/2  -2   3      -2.38017639         4283.886     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.992
                                      (S)             7.024
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000576

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084016      -345275.137    -0.997
   5   1s1/2  1/2  -1   2    -109.41084482       345275.150     0.997
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830245       -23350.197    -1.000
   5   2s1/2  1/2  -1   2      -6.76830488        23350.213     1.000
                                                      0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923378        -3547.013    -1.000
   5   2p3/2 -1/2  -2   4      -3.97923453        -1182.270    -0.333
   5   2p1/2 -1/2   1   6      -4.01158835        -6010.519     0.333
   5   2p3/2  1/2  -2   3      -3.97923527         1182.406     0.333
   5   2p1/2  1/2   1   3      -4.01158759         6010.380    -0.333
   5   2p3/2  3/2  -2   2      -3.97923601         3547.016     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64713874     -1761353.771    -0.992
   6   1s1/2  1/2  -1   2    -355.64713059      1761353.808     0.992
                                                      0.037    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980683      -154128.697    -0.999
   6   2s1/2  1/2  -1   2     -38.15978017       154128.804     0.999
                                                      0.106    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244006       -25845.893    -0.998
   6   2p3/2 -1/2  -2   4     -31.29243190        -8615.719    -0.333
   6   2p1/2 -1/2   1   5     -31.71541328       -45066.681     0.332
   6   2p3/2  1/2  -2   3     -31.29242374         8614.882     0.333
   6   2p1/2  1/2   1   3     -31.71542136        45067.501    -0.332
   6   2p3/2  3/2  -2   2     -31.29241558        25845.909     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39109908       -21256.153    -1.000
   6   3s1/2  1/2  -1   3      -3.39101204        21256.208     1.000
                                                      0.056    -0.000

   6   3p3/2 -3/2  -2  14      -1.65733514        -2974.422    -1.000
   6   3p3/2 -1/2  -2   4      -1.65730432         -993.079    -0.332
   6   3p1/2 -1/2   1   5      -1.70553429        -5199.282     0.331
   6   3p3/2  1/2  -2   3      -1.65727353          989.886     0.335
   6   3p1/2  1/2   1   3      -1.70556495         5202.450    -0.335
   6   3p3/2  3/2  -2   3      -1.65724279         2974.446     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.197
                                      (S)             0.199
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000168

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05464273     -2023733.592    -0.991
   7   1s1/2  1/2  -1   2    -392.05463759      2023733.573     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.01041571      -180158.998    -0.998
   7   2s1/2  1/2  -1   3     -43.01075065       180157.123     0.998
                                                     -1.876     0.000

   7   2p3/2 -3/2  -2   9     -35.61444254       -30276.134    -0.998
   7   2p3/2 -1/2  -2   3     -35.61452948       -10087.754    -0.333
   7   2p1/2 -1/2   1   5     -36.13490501       -53017.324     0.332
   7   2p3/2  1/2  -2   3     -35.61461646        10096.235     0.332
   7   2p1/2  1/2   1   3     -36.13481991        53009.166    -0.331
   7   2p3/2  3/2  -2   3     -35.61470346        30275.815     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95296845       -25413.602    -1.000
   7   3s1/2  1/2  -1   3      -3.95382841        25414.253     1.000
                                                      0.651    -0.000

   7   3p3/2 -3/2  -2  14      -2.03415533        -3605.458    -1.000
   7   3p3/2 -1/2  -2   4      -2.03443161        -1188.350    -0.345
   7   3p1/2 -1/2   1   5      -2.09627480        -6346.427     0.345
   7   3p3/2  1/2  -2   3      -2.03471038         1215.888     0.321
   7   3p1/2  1/2   1   3      -2.09599502         6318.728    -0.321
   7   3p3/2  3/2  -2   3      -2.03499172         3605.620     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.237
                                      (S)            -1.244
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000166

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21942299     -2312162.594    -0.990
   8   1s1/2  1/2  -1   2    -430.21944625      2312161.810     0.990
                                                     -0.784     0.000

   8   2s1/2 -1/2  -1   7     -48.06147090      -209123.722    -0.998
   8   2s1/2  1/2  -1   3     -48.06628784       209096.900     0.998
                                                    -26.821     0.000

   8   2p3/2 -3/2  -2   9     -40.11668450       -35189.095    -0.998
   8   2p3/2 -1/2  -2   4     -40.11793734       -11670.897    -0.338
   8   2p1/2 -1/2   1   5     -40.75278983       -61939.368     0.337
   8   2p3/2  1/2  -2   3     -40.11919503        11788.015     0.327
   8   2p1/2  1/2   1   3     -40.75155998        61826.849    -0.326
   8   2p3/2  3/2  -2   3     -40.12045762        35184.565     0.998
                                                      0.069     0.000

   8   3s1/2 -1/2  -1  11      -4.49627990       -29947.071    -1.000
   8   3s1/2  1/2  -1   3      -4.50757319        29958.761     1.000
                                                     11.690    -0.000

   8   3p3/2 -3/2  -2  14      -2.38876394        -4286.589    -1.000
   8   3p3/2 -1/2  -2   4      -2.39208930        -1291.119    -0.451
   8   3p1/2 -1/2   1   5      -2.47320563        -7707.744     0.451
   8   3p3/2  1/2  -2   4      -2.39571426         1638.815     0.198
   8   3p1/2  1/2   1   4      -2.46956384         7357.405    -0.197
   8   3p3/2  3/2  -2   3      -2.39973793         4289.233     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -15.847
                                      (S)           -15.916
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001059


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324670230
                  INT       -0.0324670230     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001204529
                  INT       -0.0001204529     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030033
                  INT        0.0000030033     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241427224
                  INT       -0.0241427224     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003760196
                  INT       -0.0003760196     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000714760
                  INT       -0.0000714760     RAT   1.0000000000
 IT   3  charge   DNS        0.0010603691
                  INT        0.0010603691     RAT   1.0000000000
 IT   3  spin     DNS       -0.0024348110
                  INT       -0.0024348110     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000468850
                  INT        0.0000468850     RAT   1.0000000000
 IT   4  charge   DNS        0.0151834524
                  INT        0.0151834524     RAT   1.0000000000
 IT   4  spin     DNS       -0.0026882307
                  INT       -0.0026882307     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000077159
                  INT       -0.0000077159     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329313273
                  INT       -0.0329313273     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001387652
                  INT       -0.0001387652     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000155
                  INT       -0.0000000155     RAT   1.0000000026
 IT   6  charge   DNS       -0.0499929141
                  INT       -0.0499929141     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006136176
                  INT       -0.0006136176     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000130326
                  INT        0.0000130326     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435802484
                  INT       -0.0435802484     RAT   1.0000000000
 IT   7  spin     DNS        0.0000292929
                  INT        0.0000292929     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000509921
                  INT       -0.0000509921     RAT   1.0000000000
 IT   8  charge   DNS       -0.0276041291
                  INT       -0.0276041291     RAT   1.0000000000
 IT   8  spin     DNS        0.0041079207
                  INT        0.0041079207     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002526880
                  INT       -0.0002526880     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000034446
 <SCF>:     TOTDOSEF    30.2927985388  TOTDOSEFX   30.2927985388

 <CHRDNS>:  TOTNOS       9.0000034446  DQ           0.0000034446
 <CHRDNS>:  TOTDOS      30.2927985388  TOTDOSX     30.2927985388


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000344 els.
 E_F CORRECTION     -0.00000011
 NEW FERMI ENERGY    0.69921506


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0009  -0.0004  -0.00000  0.00000    -1.24 s      0.01
  p    1.5614   1.5347    0.0101  -0.0007   0.00038 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0205   0.0006  -0.00103 -0.00001    -0.01 cor    0.01
  f    0.3699   0.0596    0.0044   0.0005  -0.00024  0.00001   -0.01
 sum   3.5372   2.9681    0.0359  -0.0001  -0.00089 -0.00001    -1.26 v+c   -1.25
 E_band         1.28636107 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1657   0.5636    0.0004  -0.0003  -0.00000  0.00000    -1.71 s      0.67
  p    2.6633   0.6619   -0.0158  -0.0004   0.00011 -0.00003    -0.03 ns    -0.01
  d   17.3240   2.6044   -0.4731  -0.0070   0.02236 -0.00027    -0.04 cor    0.67
  f    0.3788   0.0666    0.0042   0.0004  -0.00017  0.00001   -0.01
 sum  20.5319   3.8965   -0.4843  -0.0073   0.02229 -0.00029    -1.78 v+c   -1.12
 E_band         2.21884408 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0005  -0.0007  -0.00000  0.00000    -3.64 s      3.41
  p    2.4771   0.7278   -0.0087  -0.0010   0.00018 -0.00002    -0.02 ns    -0.02
  d   17.8000   3.5920   -0.2518  -0.0348   0.00857  0.00050     0.26 cor    3.39
  f    0.3654   0.0633    0.0042   0.0004  -0.00018  0.00001   -0.01
 sum  20.8032   4.9896   -0.2558  -0.0360   0.00857  0.00048    -3.41 v+c   -0.02
 E_band         2.86843799 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0006  -0.0010  -0.00000  0.00000    -5.75 s      7.02
  p    2.4101   0.7692   -0.0054  -0.0015   0.00021 -0.00002    -0.00 ns    -0.03
  d   16.2536   4.5988    0.1779  -0.0696  -0.01550  0.00061     0.52 cor    6.99
  f    0.3523   0.0605    0.0040   0.0004  -0.00018  0.00001   -0.01
 sum  19.1762   6.0683    0.1772  -0.0717  -0.01547  0.00060    -5.24 v+c    1.75
 E_band         3.50214191 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0044   0.0003  -0.00000 -0.00000     0.89 s      0.03
  p    1.4927   1.5392    0.0109  -0.0002  -0.00019  0.00001     0.00 ns    -0.00
  d    1.9196   0.3695   -0.0091  -0.0011   0.00076 -0.00000     0.01 cor    0.03
  f    0.3390   0.0626   -0.0014  -0.0004   0.00007 -0.00000    0.00
 sum   3.9904   3.0118    0.0047  -0.0015   0.00063  0.00000     0.91 v+c    0.93
 E_band         1.26499020 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0038  -0.0001  -0.00000  0.00000    -0.47 s      0.20
  p    2.0725   0.7246    0.0050  -0.0010  -0.00024  0.00001     0.02 ns    -0.00
  d   11.9360   2.5905    0.1696  -0.0018  -0.00772  0.00008     0.02 cor    0.20
  f    0.3699   0.0687   -0.0012  -0.0004   0.00006 -0.00000    0.00
 sum  14.5953   3.9358    0.1772  -0.0033  -0.00790  0.00008    -0.42 v+c   -0.22
 E_band         2.16201668 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0039   0.0001  -0.00000 -0.00000     0.64 s     -1.24
  p    1.9755   0.7830    0.0061  -0.0007  -0.00025  0.00001     0.01 ns     0.01
  d   16.7993   3.5852    0.3095   0.0127  -0.00984 -0.00035    -0.14 cor   -1.24
  f    0.3551   0.0657   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  19.3491   5.0266    0.3183   0.0118  -0.01003 -0.00035     0.52 v+c   -0.72
 E_band         2.80466003 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0038   0.0015  -0.00000 -0.00000     9.13 s    -15.92
  p    1.9605   0.8148    0.0039   0.0016  -0.00020 -0.00001    -0.03 ns     0.07
  d   21.2472   4.6078    0.3755   0.1577   0.05303 -0.00221    -1.51 cor  -15.85
  f    0.3410   0.0627   -0.0010  -0.0003   0.00006 -0.00000    0.00
 sum  23.7736   6.1068    0.3823   0.1605   0.05289 -0.00222     7.59 v+c   -8.26
 E_band         3.45545749 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2928   9.0000             0.0115           -0.00035
 E_band         4.88407696 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968064503629607     
 <SCF>:   QEL    21.896529815563611     
 <SCF>:   QEL    22.989642683200636     
 <SCF>:   QEL    24.068267958594497     
 <SCF>:   QEL    13.011782569530970     
 <SCF>:   QEL    21.935764918362235     
 <SCF>:   QEL    23.026576269233296     
 <SCF>:   QEL    24.106799143733788     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96806  -0.03194   0.00000    1  -0.00714   0.00500
       2   721  22  21.89653  -0.10347   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827   0.00000    1  -0.00714   0.00500
       5   721  13  13.01178   0.01178  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424   0.00000    2   0.00714  -0.00500
       7   721  23  23.02658   0.02658  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10680   0.10680  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211390

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  4.6366D-06     B =  7.3859D-06
     rms-error for type  2:  V =  2.4680D-06     B =  8.8835D-06
     rms-error for type  3:  V =  3.2548D-06     B =  5.2707D-05
     rms-error for type  4:  V =  5.2214D-06     B =  1.0099D-04
     rms-error for type  5:  V =  6.5576D-06     B =  1.7972D-05
     rms-error for type  6:  V =  2.3224D-06     B =  3.3102D-05
     rms-error for type  7:  V =  3.1637D-06     B =  2.8591D-05
     rms-error for type  8:  V =  5.3174D-06     B =  2.2703D-04
     iter.  63     average:  V =  6.5576D-06     B =  2.2703D-04

     execution time for last iteration        13.682 sec


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


 *******************************************************************************
  63 ERR 0.656E-05 0.227E-03 EF  0.69922 -0.00000 D  30.293 M   0.0115  -0.0003
     ETOT      -3090.30211390    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388218     2     2    core     -
          Al     1  13   2  s  1/2      -6.751607     2     4    core     -
          Al     1  13   2  p  1/2      -3.994693
          Al     1  13   2  p  3/2      -3.962369     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622579     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133221     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689066
          Ti     2  22   2  p  3/2     -31.266066     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370510     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686591
          Ti     2  22   3  p  3/2      -1.638488     6    18    core     -

          V      3  23   1  s  1/2    -392.031509     2     2    core     -
          V      3  23   2  s  1/2     -42.986870     2     4    core     -
          V      3  23   2  p  1/2     -36.111226
          V      3  23   2  p  3/2     -35.590934     6    10    core     -
          V      3  23   3  s  1/2      -3.933645     2    12    core     -
          V      3  23   3  p  1/2      -2.077464
          V      3  23   3  p  3/2      -2.016031     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204686     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050042     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738261
          Cr     4  24   2  p  3/2     -40.104669     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489594     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459294
          Cr     4  24   3  p  3/2      -2.382585     6    18    core     -

          Al     5  13   1  s  1/2    -109.410843     2     2    core     -
          Al     5  13   2  s  1/2      -6.768304     2     4    core     -
          Al     5  13   2  p  1/2      -4.011588
          Al     5  13   2  p  3/2      -3.979235     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647137     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159794     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715418
          Ti     6  22   2  p  3/2     -31.292429     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391056     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705550
          Ti     6  22   3  p  3/2      -1.657289     6    18    core     -

          V      7  23   1  s  1/2    -392.054643     2     2    core     -
          V      7  23   2  s  1/2     -43.010584     2     4    core     -
          V      7  23   2  p  1/2     -36.134864
          V      7  23   2  p  3/2     -35.614574     6    10    core     -
          V      7  23   3  s  1/2      -3.953398     2    12    core     -
          V      7  23   3  p  1/2      -2.096132
          V      7  23   3  p  3/2      -2.034574     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219441     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063882     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752173
          Cr     8  24   2  p  3/2     -40.118574     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501927     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471036
          Cr     8  24   3  p  3/2      -2.394251     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38822561      -345271.650    -0.997
   1   1s1/2  1/2  -1   2    -109.38821068       345271.661     0.997
                                                      0.011    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161564       -23337.712    -1.000
   1   2s1/2  1/2  -1   3      -6.75159905        23337.706     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96237860        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237208        -1181.940    -0.333
   1   2p1/2 -1/2   1   5      -3.99468930        -6004.837     0.332
   1   2p3/2  1/2  -2   3      -3.96236556         1180.744     0.334
   1   2p1/2  1/2   1   3      -3.99469582         6006.032    -0.334
   1   2p3/2  3/2  -2   3      -3.96235904         3544.025     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    -355.62258108     -1761355.429    -0.992
   2   1s1/2  1/2  -1   2    -355.62257708      1761355.445     0.992
                                                      0.016    -0.000

   2   2s1/2 -1/2  -1   8     -38.13329635      -154129.407    -0.999
   2   2s1/2  1/2  -1   3     -38.13314496       154130.215     0.999
                                                      0.808    -0.000

   2   2p3/2 -3/2  -2  10     -31.26612669       -25846.367    -0.998
   2   2p3/2 -1/2  -2   3     -31.26608637        -8617.543    -0.333
   2   2p1/2 -1/2   1   5     -31.68904664       -45066.052     0.332
   2   2p3/2  1/2  -2   3     -31.26604605         8613.416     0.333
   2   2p1/2  1/2   1   3     -31.68908619        45070.040    -0.332
   2   2p3/2  3/2  -2   2     -31.26600575        25846.505     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37072837       -21222.732    -1.000
   2   3s1/2  1/2  -1   3      -3.37029070        21222.577     1.000
                                                     -0.155     0.000

   2   3p3/2 -3/2  -2  14      -1.63870370        -2966.713    -1.000
   2   3p3/2 -1/2  -2   4      -1.63855929         -996.452    -0.325
   2   3p1/2 -1/2   1   5      -1.68651999        -5180.101     0.325
   2   3p3/2  1/2  -2   3      -1.63841575          981.537     0.341
   2   3p1/2  1/2   1   3      -1.68666381         5195.054    -0.341
   2   3p3/2  3/2  -2   3      -1.63827306         2966.671     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.665
                                      (S)             0.670
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000304

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151246     -2023733.252    -0.991
   3   1s1/2  1/2  -1   2    -392.03150549      2023733.374     0.991
                                                      0.122    -0.000

   3   2s1/2 -1/2  -1   7     -42.98730423      -180155.581    -0.998
   3   2s1/2  1/2  -1   3     -42.98643536       180160.350     0.998
                                                      4.769    -0.000

   3   2p3/2 -3/2  -2   9     -35.59127598       -30275.699    -0.998
   3   2p3/2 -1/2  -2   3     -35.59104748       -10103.188    -0.332
   3   2p1/2 -1/2   1   5     -36.11111425       -53002.741     0.331
   3   2p3/2  1/2  -2   3     -35.59081918        10080.923     0.334
   3   2p1/2  1/2   1   3     -36.11133782        53024.188    -0.333
   3   2p3/2  3/2  -2   3     -35.59059107        30276.506     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93477438       -25389.381    -1.000
   3   3s1/2  1/2  -1   3      -3.93251608        25387.895     1.000
                                                     -1.486     0.000

   3   3p3/2 -3/2  -2  14      -2.01713643        -3599.549    -1.000
   3   3p3/2 -1/2  -2   4      -2.01638186        -1238.107    -0.301
   3   3p1/2 -1/2   1   5      -2.07711222        -6283.881     0.300
   3   3p3/2  1/2  -2   4      -2.01564564         1165.291     0.365
   3   3p1/2  1/2   1   4      -2.07785064         6357.039    -0.364
   3   3p3/2  3/2  -2   3      -2.01492649         3599.199     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.386
                                      (S)             3.404
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000661

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20469508     -2312159.332    -0.990
   4   1s1/2  1/2  -1   2    -430.20467762      2312159.686     0.990
                                                      0.354    -0.000

   4   2s1/2 -1/2  -1   7     -48.05109291      -209103.236    -0.998
   4   2s1/2  1/2  -1   3     -48.04899019       209114.910     0.998
                                                     11.674    -0.000

   4   2p3/2 -3/2  -2   9     -40.10549357       -35185.531    -0.998
   4   2p3/2 -1/2  -2   3     -40.10494277       -11754.539    -0.330
   4   2p1/2 -1/2   1   5     -40.73799322       -61858.369     0.329
   4   2p3/2  1/2  -2   3     -40.10439291        11703.335     0.335
   4   2p1/2  1/2   1   3     -40.73853098        61907.572    -0.334
   4   2p3/2  3/2  -2   3     -40.10384398        35187.502     0.998
                                                     -0.030    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206624       -29942.523    -1.000
   4   3s1/2  1/2  -1   3      -4.48712230        29937.503     1.000
                                                     -5.019     0.000

   4   3p3/2 -3/2  -2  14      -2.38498883        -4285.019    -1.000
   4   3p3/2 -1/2  -2   4      -2.38331773        -1510.740    -0.276
   4   3p1/2 -1/2   1   5      -2.45855760        -7479.242     0.276
   4   3p3/2  1/2  -2   4      -2.38171804         1359.390     0.387
   4   3p1/2  1/2   1   4      -2.46016452         7631.722    -0.387
   4   3p3/2  3/2  -2   3      -2.38018133         4283.887     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.978
                                      (S)             7.009
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000575

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084026      -345275.137    -0.997
   5   1s1/2  1/2  -1   2    -109.41084493       345275.150     0.997
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830261       -23350.197    -1.000
   5   2s1/2  1/2  -1   2      -6.76830506        23350.213     1.000
                                                      0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923393        -3547.013    -1.000
   5   2p3/2 -1/2  -2   4      -3.97923468        -1182.269    -0.333
   5   2p1/2 -1/2   1   6      -4.01158850        -6010.520     0.333
   5   2p3/2  1/2  -2   3      -3.97923543         1182.407     0.333
   5   2p1/2  1/2   1   3      -4.01158774         6010.379    -0.333
   5   2p3/2  3/2  -2   2      -3.97923618         3547.016     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714141     -1761353.773    -0.992
   6   1s1/2  1/2  -1   2    -355.64713328      1761353.810     0.992
                                                      0.037    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980753      -154128.701    -0.999
   6   2s1/2  1/2  -1   2     -38.15978119       154128.806     0.999
                                                      0.105    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244098       -25845.894    -0.998
   6   2p3/2 -1/2  -2   4     -31.29243291        -8615.715    -0.333
   6   2p1/2 -1/2   1   5     -31.71541439       -45066.687     0.332
   6   2p3/2  1/2  -2   3     -31.29242483         8614.887     0.333
   6   2p1/2  1/2   1   3     -31.71542238        45067.498    -0.332
   6   2p3/2  3/2  -2   2     -31.29241676        25845.910     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39109863       -21256.153    -1.000
   6   3s1/2  1/2  -1   3      -3.39101257        21256.209     1.000
                                                      0.056    -0.000

   6   3p3/2 -3/2  -2  14      -1.65733470        -2974.422    -1.000
   6   3p3/2 -1/2  -2   4      -1.65730420         -993.062    -0.332
   6   3p1/2 -1/2   1   5      -1.70553450        -5199.299     0.331
   6   3p3/2  1/2  -2   3      -1.65727374          989.903     0.335
   6   3p1/2  1/2   1   3      -1.70556483         5202.433    -0.335
   6   3p3/2  3/2  -2   3      -1.65724332         2974.446     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000167

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05464553     -2023733.595    -0.991
   7   1s1/2  1/2  -1   2    -392.05464041      2023733.576     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.01041726      -180158.998    -0.998
   7   2s1/2  1/2  -1   3     -43.01075091       180157.130     0.998
                                                     -1.869     0.000

   7   2p3/2 -3/2  -2   9     -35.61444415       -30276.134    -0.998
   7   2p3/2 -1/2  -2   3     -35.61453076       -10087.771    -0.333
   7   2p1/2 -1/2   1   5     -36.13490597       -53017.309     0.332
   7   2p3/2  1/2  -2   3     -35.61461740        10096.219     0.332
   7   2p1/2  1/2   1   3     -36.13482120        53009.183    -0.331
   7   2p3/2  3/2  -2   3     -35.61470407        30275.816     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95297016       -25413.603    -1.000
   7   3s1/2  1/2  -1   3      -3.95382679        25414.252     1.000
                                                      0.649    -0.000

   7   3p3/2 -3/2  -2  14      -2.03415701        -3605.458    -1.000
   7   3p3/2 -1/2  -2   4      -2.03443223        -1188.401    -0.345
   7   3p1/2 -1/2   1   5      -2.09627430        -6346.375     0.345
   7   3p3/2  1/2  -2   3      -2.03470992         1215.833     0.321
   7   3p1/2  1/2   1   3      -2.09599561         6318.784    -0.321
   7   3p3/2  3/2  -2   3      -2.03499016         3605.620     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.232
                                      (S)            -1.239
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000165

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21942986     -2312162.599    -0.990
   8   1s1/2  1/2  -1   2    -430.21945306      2312161.817     0.990
                                                     -0.782     0.000

   8   2s1/2 -1/2  -1   7     -48.06147972      -209123.697    -0.998
   8   2s1/2  1/2  -1   3     -48.06628491       209096.941     0.998
                                                    -26.756     0.000

   8   2p3/2 -3/2  -2   9     -40.11669249       -35189.091    -0.998
   8   2p3/2 -1/2  -2   4     -40.11794229       -11671.038    -0.338
   8   2p1/2 -1/2   1   5     -40.75279173       -61939.236     0.337
   8   2p3/2  1/2  -2   3     -40.11919691        11787.870     0.327
   8   2p1/2  1/2   1   3     -40.75156489        61826.992    -0.326
   8   2p3/2  3/2  -2   3     -40.12045641        35184.572     0.998
                                                      0.068     0.000

   8   3s1/2 -1/2  -1  11      -4.49629415       -29947.089    -1.000
   8   3s1/2  1/2  -1   3      -4.50755995        29958.749     1.000
                                                     11.661    -0.000

   8   3p3/2 -3/2  -2  14      -2.38877776        -4286.593    -1.000
   8   3p3/2 -1/2  -2   4      -2.39209580        -1291.377    -0.451
   8   3p1/2 -1/2   1   5      -2.47320007        -7707.484     0.450
   8   3p3/2  1/2  -2   4      -2.39571209         1638.214     0.198
   8   3p1/2  1/2   1   4      -2.46956698         7358.010    -0.198
   8   3p3/2  3/2  -2   3      -2.39972506         4289.230     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -15.808
                                      (S)           -15.877
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001057


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324670415
                  INT       -0.0324670415     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001201359
                  INT       -0.0001201359     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000029954
                  INT        0.0000029954     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241424252
                  INT       -0.0241424252     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003752625
                  INT       -0.0003752625     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000712822
                  INT       -0.0000712822     RAT   1.0000000000
 IT   3  charge   DNS        0.0010604583
                  INT        0.0010604583     RAT   1.0000000000
 IT   3  spin     DNS       -0.0024293378
                  INT       -0.0024293378     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000468037
                  INT        0.0000468037     RAT   1.0000000000
 IT   4  charge   DNS        0.0151836982
                  INT        0.0151836982     RAT   1.0000000000
 IT   4  spin     DNS       -0.0026818821
                  INT       -0.0026818821     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000076949
                  INT       -0.0000076949     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329313107
                  INT       -0.0329313107     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001384256
                  INT       -0.0001384256     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000155
                  INT       -0.0000000155     RAT   1.0000000026
 IT   6  charge   DNS       -0.0499928916
                  INT       -0.0499928916     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006120258
                  INT       -0.0006120258     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000130078
                  INT        0.0000130078     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435803580
                  INT       -0.0435803580     RAT   1.0000000000
 IT   7  spin     DNS        0.0000292960
                  INT        0.0000292960     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000508476
                  INT       -0.0000508476     RAT   1.0000000000
 IT   8  charge   DNS       -0.0276048456
                  INT       -0.0276048456     RAT   1.0000000000
 IT   8  spin     DNS        0.0040985785
                  INT        0.0040985785     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002520847
                  INT       -0.0002520847     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999996634
 <SCF>:     TOTDOSEF    30.2928108469  TOTDOSEFX   30.2928108469

 <CHRDNS>:  TOTNOS       8.9999996634  DQ          -0.0000003366
 <CHRDNS>:  TOTDOS      30.2928108469  TOTDOSX     30.2928108469


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000034 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69921507


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0009  -0.0004  -0.00000  0.00000    -1.24 s      0.01
  p    1.5614   1.5347    0.0101  -0.0007   0.00037 -0.00001    -0.00 ns     0.00
  d    1.4777   0.3218    0.0204   0.0006  -0.00103 -0.00001    -0.01 cor    0.01
  f    0.3699   0.0596    0.0044   0.0005  -0.00024  0.00001   -0.01
 sum   3.5372   2.9681    0.0358  -0.0001  -0.00089 -0.00001    -1.25 v+c   -1.25
 E_band         1.28636092 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1657   0.5636    0.0004  -0.0003  -0.00000  0.00000    -1.70 s      0.67
  p    2.6633   0.6619   -0.0157  -0.0004   0.00011 -0.00003    -0.03 ns    -0.01
  d   17.3240   2.6044   -0.4720  -0.0070   0.02231 -0.00027    -0.04 cor    0.66
  f    0.3788   0.0666    0.0042   0.0004  -0.00017  0.00001   -0.01
 sum  20.5319   3.8965   -0.4831  -0.0073   0.02224 -0.00029    -1.78 v+c   -1.11
 E_band         2.21884414 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0005  -0.0007  -0.00000  0.00000    -3.63 s      3.40
  p    2.4771   0.7278   -0.0087  -0.0010   0.00018 -0.00002    -0.02 ns    -0.02
  d   17.8000   3.5920   -0.2511  -0.0347   0.00854  0.00050     0.26 cor    3.39
  f    0.3654   0.0633    0.0042   0.0004  -0.00018  0.00001   -0.01
 sum  20.8032   4.9896   -0.2551  -0.0360   0.00854  0.00048    -3.40 v+c   -0.01
 E_band         2.86843785 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0006  -0.0010  -0.00000  0.00000    -5.74 s      7.01
  p    2.4101   0.7692   -0.0054  -0.0015   0.00021 -0.00002    -0.00 ns    -0.03
  d   16.2536   4.5988    0.1776  -0.0694  -0.01547  0.00061     0.52 cor    6.98
  f    0.3523   0.0605    0.0040   0.0004  -0.00018  0.00001   -0.01
 sum  19.1762   6.0683    0.1769  -0.0715  -0.01544  0.00060    -5.23 v+c    1.75
 E_band         3.50214226 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0044   0.0003  -0.00000 -0.00000     0.89 s      0.03
  p    1.4927   1.5392    0.0109  -0.0002  -0.00019  0.00001     0.00 ns    -0.00
  d    1.9196   0.3695   -0.0091  -0.0011   0.00076 -0.00000     0.01 cor    0.03
  f    0.3390   0.0626   -0.0014  -0.0004   0.00007 -0.00000    0.00
 sum   3.9904   3.0118    0.0047  -0.0014   0.00063  0.00000     0.90 v+c    0.93
 E_band         1.26499029 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0038  -0.0001  -0.00000  0.00000    -0.46 s      0.20
  p    2.0725   0.7246    0.0050  -0.0010  -0.00024  0.00001     0.02 ns    -0.00
  d   11.9360   2.5905    0.1692  -0.0018  -0.00770  0.00008     0.02 cor    0.20
  f    0.3699   0.0687   -0.0012  -0.0004   0.00006 -0.00000    0.00
 sum  14.5953   3.9358    0.1769  -0.0033  -0.00789  0.00008    -0.42 v+c   -0.22
 E_band         2.16201672 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0039   0.0001  -0.00000 -0.00000     0.64 s     -1.24
  p    1.9755   0.7830    0.0061  -0.0007  -0.00025  0.00001     0.01 ns     0.01
  d   16.7993   3.5852    0.3088   0.0127  -0.00982 -0.00035    -0.14 cor   -1.23
  f    0.3551   0.0657   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  19.3491   5.0266    0.3176   0.0118  -0.01001 -0.00035     0.52 v+c   -0.72
 E_band         2.80466004 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0038   0.0015  -0.00000 -0.00000     9.10 s    -15.88
  p    1.9605   0.8148    0.0040   0.0015  -0.00020 -0.00001    -0.03 ns     0.07
  d   21.2473   4.6078    0.3747   0.1573   0.05290 -0.00220    -1.50 cor  -15.81
  f    0.3410   0.0627   -0.0010  -0.0003   0.00006 -0.00000    0.00
 sum  23.7738   6.1068    0.3815   0.1601   0.05276 -0.00221     7.57 v+c   -8.24
 E_band         3.45545911 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2928   9.0000             0.0114           -0.00035
 E_band         4.88407736 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968064050320276     
 <SCF>:   QEL    21.896529454604480     
 <SCF>:   QEL    22.989642388857416     
 <SCF>:   QEL    24.068268196527551     
 <SCF>:   QEL    13.011782770690216     
 <SCF>:   QEL    21.935764953081634     
 <SCF>:   QEL    23.026576536970932     
 <SCF>:   QEL    24.106799658446032     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96806  -0.03194   0.00000    1  -0.00714   0.00500
       2   721  22  21.89653  -0.10347   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01178   0.01178   0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424   0.00000    2   0.00714  -0.00500
       7   721  23  23.02658   0.02658   0.00000    2   0.00714  -0.00500
       8   721  24  24.10680   0.10680  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211389

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  5.9653D-06     B =  7.2282D-06
     rms-error for type  2:  V =  4.8337D-06     B =  1.0195D-05
     rms-error for type  3:  V =  5.0975D-06     B =  5.4623D-05
     rms-error for type  4:  V =  1.0989D-05     B =  1.0040D-04
     rms-error for type  5:  V =  6.4692D-06     B =  1.7494D-05
     rms-error for type  6:  V =  3.4559D-06     B =  3.1344D-05
     rms-error for type  7:  V =  1.4528D-06     B =  2.6835D-05
     rms-error for type  8:  V =  6.0315D-06     B =  2.2680D-04
     iter.  64     average:  V =  1.0989D-05     B =  2.2680D-04

     execution time for last iteration        13.684 sec


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


 *******************************************************************************
  64 ERR 0.110E-04 0.227E-03 EF  0.69922  0.00000 D  30.293 M   0.0114  -0.0003
     ETOT      -3090.30211389    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388218     2     2    core     -
          Al     1  13   2  s  1/2      -6.751607     2     4    core     -
          Al     1  13   2  p  1/2      -3.994693
          Al     1  13   2  p  3/2      -3.962369     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622580     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133221     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689067
          Ti     2  22   2  p  3/2     -31.266067     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370509     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686591
          Ti     2  22   3  p  3/2      -1.638488     6    18    core     -

          V      3  23   1  s  1/2    -392.031510     2     2    core     -
          V      3  23   2  s  1/2     -42.986870     2     4    core     -
          V      3  23   2  p  1/2     -36.111226
          V      3  23   2  p  3/2     -35.590934     6    10    core     -
          V      3  23   3  s  1/2      -3.933645     2    12    core     -
          V      3  23   3  p  1/2      -2.077464
          V      3  23   3  p  3/2      -2.016032     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204688     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050042     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738262
          Cr     4  24   2  p  3/2     -40.104669     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489594     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459294
          Cr     4  24   3  p  3/2      -2.382585     6    18    core     -

          Al     5  13   1  s  1/2    -109.410842     2     2    core     -
          Al     5  13   2  s  1/2      -6.768304     2     4    core     -
          Al     5  13   2  p  1/2      -4.011588
          Al     5  13   2  p  3/2      -3.979235     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647138     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159794     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715418
          Ti     6  22   2  p  3/2     -31.292429     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391056     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705550
          Ti     6  22   3  p  3/2      -1.657289     6    18    core     -

          V      7  23   1  s  1/2    -392.054643     2     2    core     -
          V      7  23   2  s  1/2     -43.010584     2     4    core     -
          V      7  23   2  p  1/2     -36.134864
          V      7  23   2  p  3/2     -35.614574     6    10    core     -
          V      7  23   3  s  1/2      -3.953399     2    12    core     -
          V      7  23   3  p  1/2      -2.096133
          V      7  23   3  p  3/2      -2.034574     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219443     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063884     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752175
          Cr     8  24   2  p  3/2     -40.118576     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501928     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471037
          Cr     8  24   3  p  3/2      -2.394252     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38822519      -345271.649    -0.997
   1   1s1/2  1/2  -1   2    -109.38821034       345271.660     0.997
                                                      0.011    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161552       -23337.712    -1.000
   1   2s1/2  1/2  -1   3      -6.75159903        23337.706     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96237849        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237201        -1181.936    -0.333
   1   2p1/2 -1/2   1   5      -3.99468927        -6004.841     0.332
   1   2p3/2  1/2  -2   3      -3.96236553         1180.747     0.334
   1   2p1/2  1/2   1   3      -3.99469575         6006.028    -0.334
   1   2p3/2  3/2  -2   3      -3.96235905         3544.025     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    -355.62258220     -1761355.430    -0.992
   2   1s1/2  1/2  -1   2    -355.62257822      1761355.446     0.992
                                                      0.016    -0.000

   2   2s1/2 -1/2  -1   8     -38.13329639      -154129.410    -0.999
   2   2s1/2  1/2  -1   3     -38.13314555       154130.215     0.999
                                                      0.805    -0.000

   2   2p3/2 -3/2  -2  10     -31.26612687       -25846.368    -0.998
   2   2p3/2 -1/2  -2   3     -31.26608670        -8617.535    -0.333
   2   2p1/2 -1/2   1   5     -31.68904712       -45066.060     0.332
   2   2p3/2  1/2  -2   3     -31.26604654         8613.424     0.333
   2   2p1/2  1/2   1   3     -31.68908653        45070.033    -0.332
   2   2p3/2  3/2  -2   2     -31.26600638        25846.505     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37072749       -21222.732    -1.000
   2   3s1/2  1/2  -1   3      -3.37029139        21222.578     1.000
                                                     -0.154     0.000

   2   3p3/2 -3/2  -2  14      -1.63870282        -2966.713    -1.000
   2   3p3/2 -1/2  -2   4      -1.63855894         -996.424    -0.325
   2   3p1/2 -1/2   1   5      -1.68652015        -5180.129     0.325
   2   3p3/2  1/2  -2   3      -1.63841591          981.563     0.341
   2   3p1/2  1/2   1   3      -1.68666344         5195.028    -0.341
   2   3p3/2  3/2  -2   3      -1.63827373         2966.671     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.663
                                      (S)             0.668
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000303

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151353     -2023733.253    -0.991
   3   1s1/2  1/2  -1   2    -392.03150659      2023733.374     0.991
                                                      0.121    -0.000

   3   2s1/2 -1/2  -1   7     -42.98730304      -180155.591    -0.998
   3   2s1/2  1/2  -1   3     -42.98643726       180160.342     0.998
                                                      4.752    -0.000

   3   2p3/2 -3/2  -2   9     -35.59127520       -30275.701    -0.998
   3   2p3/2 -1/2  -2   3     -35.59104751       -10103.149    -0.332
   3   2p1/2 -1/2   1   5     -36.11111509       -53002.779     0.331
   3   2p3/2  1/2  -2   3     -35.59082002        10080.962     0.334
   3   2p1/2  1/2   1   3     -36.11133786        53024.151    -0.333
   3   2p3/2  3/2  -2   3     -35.59059273        30276.505     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.93477048       -25389.378    -1.000
   3   3s1/2  1/2  -1   3      -3.93252020        25387.898     1.000
                                                     -1.481     0.000

   3   3p3/2 -3/2  -2  14      -2.01713260        -3599.549    -1.000
   3   3p3/2 -1/2  -2   4      -2.01638079        -1237.964    -0.301
   3   3p1/2 -1/2   1   5      -2.07711351        -6284.025     0.301
   3   3p3/2  1/2  -2   4      -2.01564718         1165.407     0.365
   3   3p1/2  1/2   1   4      -2.07784931         6356.923    -0.364
   3   3p3/2  3/2  -2   3      -2.01493053         3599.200     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.374
                                      (S)             3.392
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000658

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20469649     -2312159.334    -0.990
   4   1s1/2  1/2  -1   2    -430.20467911      2312159.687     0.990
                                                      0.353    -0.000

   4   2s1/2 -1/2  -1   7     -48.05108845      -209103.264    -0.998
   4   2s1/2  1/2  -1   3     -48.04899552       209114.884     0.998
                                                     11.620    -0.000

   4   2p3/2 -3/2  -2   9     -40.10549027       -35185.536    -0.998
   4   2p3/2 -1/2  -2   3     -40.10494204       -11754.419    -0.330
   4   2p1/2 -1/2   1   5     -40.73799500       -61858.485     0.329
   4   2p3/2  1/2  -2   3     -40.10439474        11703.453     0.335
   4   2p1/2  1/2   1   3     -40.73853026        61907.459    -0.334
   4   2p3/2  3/2  -2   3     -40.10384835        35187.497     0.998
                                                     -0.030    -0.000

   4   3s1/2 -1/2  -1  11      -4.49205486       -29942.512    -1.000
   4   3s1/2  1/2  -1   3      -4.48713402        29937.515     1.000
                                                     -4.997     0.000

   4   3p3/2 -3/2  -2  14      -2.38497773        -4285.016    -1.000
   4   3p3/2 -1/2  -2   4      -2.38331479        -1510.320    -0.276
   4   3p1/2 -1/2   1   5      -2.45856088        -7479.665     0.276
   4   3p3/2  1/2  -2   4      -2.38172256         1359.681     0.387
   4   3p1/2  1/2   1   4      -2.46016031         7631.429    -0.387
   4   3p3/2  3/2  -2   3      -2.38019274         4283.890     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.944
                                      (S)             6.976
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000572

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41083960      -345275.136    -0.997
   5   1s1/2  1/2  -1   2    -109.41084426       345275.149     0.997
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830243       -23350.198    -1.000
   5   2s1/2  1/2  -1   2      -6.76830489        23350.213     1.000
                                                      0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923375        -3547.013    -1.000
   5   2p3/2 -1/2  -2   4      -3.97923451        -1182.269    -0.333
   5   2p1/2 -1/2   1   6      -4.01158834        -6010.520     0.333
   5   2p3/2  1/2  -2   3      -3.97923526         1182.407     0.333
   5   2p1/2  1/2   1   3      -4.01158757         6010.379    -0.333
   5   2p3/2  3/2  -2   2      -3.97923601         3547.016     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714171     -1761353.774    -0.992
   6   1s1/2  1/2  -1   2    -355.64713361      1761353.810     0.992
                                                      0.037    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980750      -154128.702    -0.999
   6   2s1/2  1/2  -1   2     -38.15978135       154128.806     0.999
                                                      0.104    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244099       -25845.894    -0.998
   6   2p3/2 -1/2  -2   4     -31.29243297        -8615.712    -0.333
   6   2p1/2 -1/2   1   5     -31.71541451       -45066.689     0.332
   6   2p3/2  1/2  -2   3     -31.29242495         8614.890     0.333
   6   2p1/2  1/2   1   3     -31.71542245        45067.495    -0.332
   6   2p3/2  3/2  -2   2     -31.29241693        25845.910     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39109845       -21256.153    -1.000
   6   3s1/2  1/2  -1   3      -3.39101297        21256.209     1.000
                                                      0.055    -0.000

   6   3p3/2 -3/2  -2  14      -1.65733451        -2974.422    -1.000
   6   3p3/2 -1/2  -2   4      -1.65730421         -993.051    -0.332
   6   3p1/2 -1/2   1   5      -1.70553470        -5199.310     0.331
   6   3p3/2  1/2  -2   3      -1.65727395          989.913     0.335
   6   3p1/2  1/2   1   3      -1.70556484         5202.423    -0.335
   6   3p3/2  3/2  -2   3      -1.65724372         2974.446     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.194
                                      (S)             0.196
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000166

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05464589     -2023733.595    -0.991
   7   1s1/2  1/2  -1   2    -392.05464079      2023733.576     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.01041742      -180158.998    -0.998
   7   2s1/2  1/2  -1   3     -43.01075082       180157.131     0.998
                                                     -1.867     0.000

   7   2p3/2 -3/2  -2   9     -35.61444432       -30276.134    -0.998
   7   2p3/2 -1/2  -2   3     -35.61453087       -10087.774    -0.333
   7   2p1/2 -1/2   1   5     -36.13490601       -53017.307     0.332
   7   2p3/2  1/2  -2   3     -35.61461744        10096.216     0.332
   7   2p1/2  1/2   1   3     -36.13482131        53009.186    -0.331
   7   2p3/2  3/2  -2   3     -35.61470405        30275.817     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95297061       -25413.604    -1.000
   7   3s1/2  1/2  -1   3      -3.95382664        25414.252     1.000
                                                      0.648    -0.000

   7   3p3/2 -3/2  -2  14      -2.03415745        -3605.458    -1.000
   7   3p3/2 -1/2  -2   4      -2.03443248        -1188.410    -0.345
   7   3p1/2 -1/2   1   5      -2.09627435        -6346.366     0.345
   7   3p3/2  1/2  -2   3      -2.03470998         1215.823     0.321
   7   3p1/2  1/2   1   3      -2.09599585         6318.794    -0.321
   7   3p3/2  3/2  -2   3      -2.03499002         3605.620     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.232
                                      (S)            -1.238
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000165

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21943195     -2312162.598    -0.990
   8   1s1/2  1/2  -1   2    -430.21945504      2312161.820     0.990
                                                     -0.778     0.000

   8   2s1/2 -1/2  -1   7     -48.06149289      -209123.632    -0.998
   8   2s1/2  1/2  -1   3     -48.06627463       209097.007     0.998
                                                    -26.625     0.000

   8   2p3/2 -3/2  -2   9     -40.11670317       -35189.080    -0.998
   8   2p3/2 -1/2  -2   4     -40.11794690       -11671.318    -0.338
   8   2p1/2 -1/2   1   5     -40.75279020       -61938.968     0.337
   8   2p3/2  1/2  -2   3     -40.11919539        11787.580     0.327
   8   2p1/2  1/2   1   3     -40.75156933        61827.271    -0.326
   8   2p3/2  3/2  -2   3     -40.12044873        35184.583     0.998
                                                      0.068     0.000

   8   3s1/2 -1/2  -1  11      -4.49632259       -29947.121    -1.000
   8   3s1/2  1/2  -1   3      -4.50753350        29958.723     1.000
                                                     11.603    -0.000

   8   3p3/2 -3/2  -2  14      -2.38880533        -4286.600    -1.000
   8   3p3/2 -1/2  -2   4      -2.39210873        -1291.894    -0.450
   8   3p1/2 -1/2   1   5      -2.47318895        -7706.962     0.450
   8   3p3/2  1/2  -2   4      -2.39570773         1637.016     0.199
   8   3p1/2  1/2   1   4      -2.46957323         7359.217    -0.198
   8   3p3/2  3/2  -2   3      -2.39969933         4289.224     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -15.732
                                      (S)           -15.801
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001052


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324671484
                  INT       -0.0324671484     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001196123
                  INT       -0.0001196123     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000029824
                  INT        0.0000029824     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241414254
                  INT       -0.0241414254     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003733469
                  INT       -0.0003733469     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000709555
                  INT       -0.0000709555     RAT   1.0000000000
 IT   3  charge   DNS        0.0010607548
                  INT        0.0010607548     RAT   1.0000000000
 IT   3  spin     DNS       -0.0024184641
                  INT       -0.0024184641     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000466062
                  INT        0.0000466062     RAT   1.0000000000
 IT   4  charge   DNS        0.0151840505
                  INT        0.0151840505     RAT   1.0000000000
 IT   4  spin     DNS       -0.0026696022
                  INT       -0.0026696022     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000076488
                  INT       -0.0000076488     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329313086
                  INT       -0.0329313086     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001377981
                  INT       -0.0001377981     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000164
                  INT       -0.0000000164     RAT   0.9999999991
 IT   6  charge   DNS       -0.0499929259
                  INT       -0.0499929259     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006093378
                  INT       -0.0006093378     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000129588
                  INT        0.0000129588     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435807245
                  INT       -0.0435807245     RAT   1.0000000000
 IT   7  spin     DNS        0.0000296058
                  INT        0.0000296058     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000506487
                  INT       -0.0000506487     RAT   1.0000000000
 IT   8  charge   DNS       -0.0276065103
                  INT       -0.0276065103     RAT   1.0000000000
 IT   8  spin     DNS        0.0040789037
                  INT        0.0040789037     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002509043
                  INT       -0.0002509043     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000024153
 <SCF>:     TOTDOSEF    30.2927338754  TOTDOSEFX   30.2927338754

 <CHRDNS>:  TOTNOS       9.0000024153  DQ           0.0000024153
 <CHRDNS>:  TOTDOS      30.2927338754  TOTDOSX     30.2927338754


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000242 els.
 E_F CORRECTION     -0.00000008
 NEW FERMI ENERGY    0.69921499


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0009  -0.0004  -0.00000  0.00000    -1.23 s      0.01
  p    1.5614   1.5347    0.0100  -0.0007   0.00037 -0.00001    -0.00 ns     0.00
  d    1.4776   0.3218    0.0203   0.0006  -0.00103 -0.00001    -0.01 cor    0.01
  f    0.3699   0.0596    0.0044   0.0005  -0.00023  0.00001   -0.01
 sum   3.5372   2.9681    0.0357  -0.0001  -0.00089 -0.00001    -1.25 v+c   -1.24
 E_band         1.28636049 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1657   0.5636    0.0004  -0.0003  -0.00000  0.00000    -1.70 s      0.67
  p    2.6633   0.6619   -0.0157  -0.0004   0.00010 -0.00003    -0.03 ns    -0.00
  d   17.3239   2.6044   -0.4699  -0.0070   0.02220 -0.00027    -0.04 cor    0.66
  f    0.3788   0.0666    0.0042   0.0004  -0.00017  0.00001   -0.01
 sum  20.5318   3.8965   -0.4809  -0.0072   0.02214 -0.00029    -1.77 v+c   -1.11
 E_band         2.21884445 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0005  -0.0007  -0.00000  0.00000    -3.62 s      3.39
  p    2.4771   0.7278   -0.0087  -0.0010   0.00018 -0.00002    -0.02 ns    -0.02
  d   17.7999   3.5920   -0.2499  -0.0346   0.00849  0.00050     0.25 cor    3.37
  f    0.3654   0.0633    0.0041   0.0004  -0.00018  0.00001   -0.01
 sum  20.8030   4.9896   -0.2539  -0.0358   0.00849  0.00048    -3.39 v+c   -0.01
 E_band         2.86843760 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0006  -0.0010  -0.00000  0.00000    -5.71 s      6.98
  p    2.4101   0.7692   -0.0054  -0.0015   0.00021 -0.00002    -0.00 ns    -0.03
  d   16.2535   4.5988    0.1767  -0.0691  -0.01540  0.00060     0.52 cor    6.94
  f    0.3523   0.0605    0.0040   0.0004  -0.00018  0.00001   -0.01
 sum  19.1761   6.0683    0.1759  -0.0712  -0.01537  0.00060    -5.20 v+c    1.74
 E_band         3.50214257 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0044   0.0003  -0.00000 -0.00000     0.88 s      0.03
  p    1.4927   1.5392    0.0108  -0.0002  -0.00019  0.00001     0.00 ns    -0.00
  d    1.9196   0.3695   -0.0091  -0.0011   0.00076 -0.00000     0.01 cor    0.03
  f    0.3390   0.0626   -0.0014  -0.0004   0.00006 -0.00000    0.00
 sum   3.9904   3.0118    0.0047  -0.0014   0.00063  0.00000     0.90 v+c    0.93
 E_band         1.26499003 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0038  -0.0001  -0.00000  0.00000    -0.46 s      0.20
  p    2.0724   0.7246    0.0050  -0.0010  -0.00024  0.00001     0.02 ns    -0.00
  d   11.9360   2.5905    0.1685  -0.0018  -0.00767  0.00008     0.02 cor    0.19
  f    0.3699   0.0687   -0.0012  -0.0004   0.00006 -0.00000    0.00
 sum  14.5952   3.9358    0.1761  -0.0033  -0.00785  0.00008    -0.42 v+c   -0.22
 E_band         2.16201632 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0039   0.0001  -0.00000 -0.00000     0.64 s     -1.24
  p    1.9755   0.7830    0.0061  -0.0006  -0.00025  0.00001     0.01 ns     0.01
  d   16.7992   3.5852    0.3075   0.0127  -0.00977 -0.00035    -0.14 cor   -1.23
  f    0.3551   0.0657   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  19.3490   5.0266    0.3163   0.0117  -0.00996 -0.00035     0.52 v+c   -0.71
 E_band         2.80465926 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0038   0.0015  -0.00000 -0.00000     9.06 s    -15.80
  p    1.9605   0.8148    0.0039   0.0015  -0.00020 -0.00001    -0.03 ns     0.07
  d   21.2476   4.6078    0.3730   0.1565   0.05265 -0.00219    -1.50 cor  -15.73
  f    0.3410   0.0627   -0.0010  -0.0003   0.00006 -0.00000    0.00
 sum  23.7741   6.1068    0.3798   0.1593   0.05250 -0.00220     7.54 v+c   -8.20
 E_band         3.45546182 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2927   9.0000             0.0114           -0.00035
 E_band         4.88407746 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968063685021466     
 <SCF>:   QEL    21.896529705637100     
 <SCF>:   QEL    22.989642524194149     
 <SCF>:   QEL    24.068268288041949     
 <SCF>:   QEL    13.011782605360207     
 <SCF>:   QEL    21.935764837404392     
 <SCF>:   QEL    23.026576281299498     
 <SCF>:   QEL    24.106800570591908     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96806  -0.03194   0.00000    1  -0.00714   0.00500
       2   721  22  21.89653  -0.10347   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827   0.00000    1  -0.00714   0.00500
       5   721  13  13.01178   0.01178   0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424   0.00000    2   0.00714  -0.00500
       7   721  23  23.02658   0.02658   0.00000    2   0.00714  -0.00500
       8   721  24  24.10680   0.10680  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211390

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  5.5807D-06     B =  7.1533D-06
     rms-error for type  2:  V =  4.6270D-06     B =  1.1957D-05
     rms-error for type  3:  V =  3.3844D-06     B =  5.7364D-05
     rms-error for type  4:  V =  1.0379D-05     B =  9.7160D-05
     rms-error for type  5:  V =  3.4249D-06     B =  1.7061D-05
     rms-error for type  6:  V =  3.5548D-06     B =  3.1052D-05
     rms-error for type  7:  V =  1.5471D-06     B =  2.9838D-05
     rms-error for type  8:  V =  7.3972D-06     B =  2.2708D-04
     iter.  65     average:  V =  1.0379D-05     B =  2.2708D-04

     execution time for last iteration        13.677 sec


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


 *******************************************************************************
  65 ERR 0.104E-04 0.227E-03 EF  0.69921 -0.00000 D  30.293 M   0.0114  -0.0003
     ETOT      -3090.30211390    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388219     2     2    core     -
          Al     1  13   2  s  1/2      -6.751608     2     4    core     -
          Al     1  13   2  p  1/2      -3.994693
          Al     1  13   2  p  3/2      -3.962369     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622589     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133224     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689071
          Ti     2  22   2  p  3/2     -31.266070     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370509     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686591
          Ti     2  22   3  p  3/2      -1.638488     6    18    core     -

          V      3  23   1  s  1/2    -392.031519     2     2    core     -
          V      3  23   2  s  1/2     -42.986874     2     4    core     -
          V      3  23   2  p  1/2     -36.111231
          V      3  23   2  p  3/2     -35.590939     6    10    core     -
          V      3  23   3  s  1/2      -3.933646     2    12    core     -
          V      3  23   3  p  1/2      -2.077464
          V      3  23   3  p  3/2      -2.016032     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204704     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050049     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738270
          Cr     4  24   2  p  3/2     -40.104677     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489595     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459295
          Cr     4  24   3  p  3/2      -2.382586     6    18    core     -

          Al     5  13   1  s  1/2    -109.410843     2     2    core     -
          Al     5  13   2  s  1/2      -6.768304     2     4    core     -
          Al     5  13   2  p  1/2      -4.011589
          Al     5  13   2  p  3/2      -3.979236     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647144     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159797     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715421
          Ti     6  22   2  p  3/2     -31.292432     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391056     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705550
          Ti     6  22   3  p  3/2      -1.657289     6    18    core     -

          V      7  23   1  s  1/2    -392.054651     2     2    core     -
          V      7  23   2  s  1/2     -43.010587     2     4    core     -
          V      7  23   2  p  1/2     -36.134867
          V      7  23   2  p  3/2     -35.614578     6    10    core     -
          V      7  23   3  s  1/2      -3.953399     2    12    core     -
          V      7  23   3  p  1/2      -2.096133
          V      7  23   3  p  3/2      -2.034574     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219461     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063893     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752185
          Cr     8  24   2  p  3/2     -40.118586     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501931     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471039
          Cr     8  24   3  p  3/2      -2.394255     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38822645      -345271.651    -0.997
   1   1s1/2  1/2  -1   2    -109.38821182       345271.661     0.997
                                                      0.011    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161564       -23337.713    -1.000
   1   2s1/2  1/2  -1   3      -6.75159939        23337.707     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96237862        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237224        -1181.927    -0.333
   1   2p1/2 -1/2   1   5      -3.99468960        -6004.850     0.332
   1   2p3/2  1/2  -2   3      -3.96236585         1180.756     0.334
   1   2p1/2  1/2   1   3      -3.99469598         6006.020    -0.334
   1   2p3/2  3/2  -2   3      -3.96235947         3544.025     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    -355.62259061     -1761355.437    -0.992
   2   1s1/2  1/2  -1   2    -355.62258670      1761355.453     0.992
                                                      0.016    -0.000

   2   2s1/2 -1/2  -1   8     -38.13329893      -154129.423    -0.999
   2   2s1/2  1/2  -1   3     -38.13314955       154130.221     0.999
                                                      0.798    -0.000

   2   2p3/2 -3/2  -2  10     -31.26613013       -25846.371    -0.998
   2   2p3/2 -1/2  -2   3     -31.26609035        -8617.516    -0.333
   2   2p1/2 -1/2   1   5     -31.68905120       -45066.083     0.332
   2   2p3/2  1/2  -2   3     -31.26605058         8613.445     0.333
   2   2p1/2  1/2   1   3     -31.68909022        45070.018    -0.332
   2   2p3/2  3/2  -2   2     -31.26601081        25846.506     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37072517       -21222.734    -1.000
   2   3s1/2  1/2  -1   3      -3.37029325        21222.582     1.000
                                                     -0.152     0.000

   2   3p3/2 -3/2  -2  14      -1.63870050        -2966.713    -1.000
   2   3p3/2 -1/2  -2   4      -1.63855800         -996.352    -0.325
   2   3p1/2 -1/2   1   5      -1.68652055        -5180.203     0.325
   2   3p3/2  1/2  -2   3      -1.63841634          981.633     0.341
   2   3p1/2  1/2   1   3      -1.68666248         5194.959    -0.341
   2   3p3/2  3/2  -2   3      -1.63827551         2966.672     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.656
                                      (S)             0.661
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000301

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152260     -2023733.260    -0.991
   3   1s1/2  1/2  -1   2    -392.03151577      2023733.380     0.991
                                                      0.120    -0.000

   3   2s1/2 -1/2  -1   7     -42.98730306      -180155.624    -0.998
   3   2s1/2  1/2  -1   3     -42.98644546       180160.331     0.998
                                                      4.707    -0.000

   3   2p3/2 -3/2  -2   9     -35.59127666       -30275.707    -0.998
   3   2p3/2 -1/2  -2   3     -35.59105113       -10103.044    -0.332
   3   2p1/2 -1/2   1   5     -36.11112087       -53002.885     0.331
   3   2p3/2  1/2  -2   3     -35.59082580        10081.068     0.334
   3   2p1/2  1/2   1   3     -36.11134154        53024.054    -0.333
   3   2p3/2  3/2  -2   3     -35.59060065        30276.503     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.93476023       -25389.376    -1.000
   3   3s1/2  1/2  -1   3      -3.93253123        25387.908     1.000
                                                     -1.467     0.000

   3   3p3/2 -3/2  -2  14      -2.01712253        -3599.548    -1.000
   3   3p3/2 -1/2  -2   4      -2.01637800        -1237.585    -0.301
   3   3p1/2 -1/2   1   5      -2.07711702        -6284.407     0.301
   3   3p3/2  1/2  -2   4      -2.01565133         1165.715     0.364
   3   3p1/2  1/2   1   4      -2.07784587         6356.615    -0.364
   3   3p3/2  3/2  -2   3      -2.01494130         3599.202     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.342
                                      (S)             3.360
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000652

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471228     -2312159.349    -0.990
   4   1s1/2  1/2  -1   2    -430.20469510      2312159.698     0.990
                                                      0.349    -0.000

   4   2s1/2 -1/2  -1   7     -48.05108355      -209103.349    -0.998
   4   2s1/2  1/2  -1   3     -48.04901438       209114.837     0.998
                                                     11.488    -0.000

   4   2p3/2 -3/2  -2   9     -40.10548899       -35185.551    -0.998
   4   2p3/2 -1/2  -2   3     -40.10494699       -11754.129    -0.330
   4   2p1/2 -1/2   1   5     -40.73800615       -61858.772     0.329
   4   2p3/2  1/2  -2   3     -40.10440590        11703.742     0.335
   4   2p1/2  1/2   1   3     -40.73853533        61907.191    -0.334
   4   2p3/2  3/2  -2   3     -40.10386571        35187.491     0.998
                                                     -0.029    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202749       -29942.492    -1.000
   4   3s1/2  1/2  -1   3      -4.48716270        29937.550     1.000
                                                     -4.942     0.000

   4   3p3/2 -3/2  -2  14      -2.38495106        -4285.012    -1.000
   4   3p3/2 -1/2  -2   4      -2.38330785        -1509.305    -0.277
   4   3p1/2 -1/2   1   5      -2.45856908        -7480.690     0.276
   4   3p3/2  1/2  -2   4      -2.38173371         1360.388     0.386
   4   3p1/2  1/2   1   4      -2.46015034         7630.718    -0.386
   4   3p3/2  3/2  -2   3      -2.38022061         4283.898     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.864
                                      (S)             6.895
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000565

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084064      -345275.137    -0.997
   5   1s1/2  1/2  -1   2    -109.41084528       345275.150     0.997
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830326       -23350.198    -1.000
   5   2s1/2  1/2  -1   2      -6.76830573        23350.212     1.000
                                                      0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923454        -3547.013    -1.000
   5   2p3/2 -1/2  -2   4      -3.97923531        -1182.268    -0.333
   5   2p1/2 -1/2   1   6      -4.01158915        -6010.521     0.333
   5   2p3/2  1/2  -2   3      -3.97923607         1182.408     0.333
   5   2p1/2  1/2   1   3      -4.01158837         6010.378    -0.333
   5   2p3/2  3/2  -2   2      -3.97923683         3547.016     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.027
                                      (S)             0.027
  *********************************************************


          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    -355.64714789     -1761353.780    -0.992
   6   1s1/2  1/2  -1   2    -355.64713986      1761353.816     0.992
                                                      0.036    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980923      -154128.711    -0.999
   6   2s1/2  1/2  -1   2     -38.15978392       154128.811     0.999
                                                      0.099    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244323       -25845.896    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243544        -8615.700    -0.333
   6   2p1/2 -1/2   1   5     -31.71541725       -45066.704     0.332
   6   2p3/2  1/2  -2   3     -31.29242766         8614.902     0.333
   6   2p1/2  1/2   1   3     -31.71542496        45067.486    -0.332
   6   2p3/2  3/2  -2   2     -31.29241987        25845.911     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39109749       -21256.154    -1.000
   6   3s1/2  1/2  -1   3      -3.39101462        21256.209     1.000
                                                      0.055    -0.000

   6   3p3/2 -3/2  -2  14      -1.65733354        -2974.422    -1.000
   6   3p3/2 -1/2  -2   4      -1.65730413         -993.005    -0.332
   6   3p1/2 -1/2   1   5      -1.70553550        -5199.356     0.331
   6   3p3/2  1/2  -2   3      -1.65727475          989.959     0.335
   6   3p1/2  1/2   1   3      -1.70556475         5202.378    -0.335
   6   3p3/2  3/2  -2   3      -1.65724541         2974.446     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.189
                                      (S)             0.191
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000163

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465316     -2023733.602    -0.991
   7   1s1/2  1/2  -1   2    -392.05464811      2023733.583     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.01042212      -180158.996    -0.998
   7   2s1/2  1/2  -1   3     -43.01075193       180157.149     0.998
                                                     -1.847     0.000

   7   2p3/2 -3/2  -2   9     -35.61444912       -30276.134    -0.998
   7   2p3/2 -1/2  -2   3     -35.61453473       -10087.820    -0.333
   7   2p1/2 -1/2   1   5     -36.13490899       -53017.266     0.332
   7   2p3/2  1/2  -2   3     -35.61462037        10096.171     0.332
   7   2p1/2  1/2   1   3     -36.13482520        53009.233    -0.331
   7   2p3/2  3/2  -2   3     -35.61470604        30275.820     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95297575       -25413.609    -1.000
   7   3s1/2  1/2  -1   3      -3.95382257        25414.250     1.000
                                                      0.641    -0.000

   7   3p3/2 -3/2  -2  14      -2.03416247        -3605.460    -1.000
   7   3p3/2 -1/2  -2   4      -2.03443456        -1188.552    -0.345
   7   3p1/2 -1/2   1   5      -2.09627334        -6346.224     0.345
   7   3p3/2  1/2  -2   3      -2.03470908         1215.670     0.321
   7   3p1/2  1/2   1   3      -2.09599784         6318.949    -0.321
   7   3p3/2  3/2  -2   3      -2.03498609         3605.619     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.218
                                      (S)            -1.225
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000163

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21944972     -2312162.605    -0.990
   8   1s1/2  1/2  -1   2    -430.21947250      2312161.837     0.990
                                                     -0.768     0.000

   8   2s1/2 -1/2  -1   7     -48.06153205      -209123.484    -0.998
   8   2s1/2  1/2  -1   3     -48.06625389       209097.192     0.998
                                                    -26.292     0.000

   8   2p3/2 -3/2  -2   9     -40.11673684       -35189.056    -0.998
   8   2p3/2 -1/2  -2   4     -40.11796504       -11672.035    -0.338
   8   2p1/2 -1/2   1   5     -40.75279271       -61938.288     0.337
   8   2p3/2  1/2  -2   3     -40.11919789        11786.840     0.328
   8   2p1/2  1/2   1   3     -40.75158715        61827.990    -0.326
   8   2p3/2  3/2  -2   3     -40.12043546        35184.616     0.998
                                                      0.067     0.000

   8   3s1/2 -1/2  -1  11      -4.49639538       -29947.205    -1.000
   8   3s1/2  1/2  -1   3      -4.50746600        29958.661     1.000
                                                     11.456    -0.000

   8   3p3/2 -3/2  -2  14      -2.38887593        -4286.619    -1.000
   8   3p3/2 -1/2  -2   4      -2.39214185        -1293.222    -0.449
   8   3p1/2 -1/2   1   5      -2.47316069        -7705.622     0.449
   8   3p3/2  1/2  -2   4      -2.39569661         1633.960     0.200
   8   3p1/2  1/2   1   4      -2.46958943         7362.294    -0.200
   8   3p3/2  3/2  -2   3      -2.39963364         4289.210     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -15.536
                                      (S)           -15.604
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001039


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324673952
                  INT       -0.0324673952     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001181218
                  INT       -0.0001181218     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000029458
                  INT        0.0000029458     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241390194
                  INT       -0.0241390194     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003688957
                  INT       -0.0003688957     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000700513
                  INT       -0.0000700513     RAT   1.0000000000
 IT   3  charge   DNS        0.0010614452
                  INT        0.0010614452     RAT   1.0000000000
 IT   3  spin     DNS       -0.0023902142
                  INT       -0.0023902142     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000461245
                  INT        0.0000461245     RAT   1.0000000000
 IT   4  charge   DNS        0.0151849554
                  INT        0.0151849554     RAT   1.0000000000
 IT   4  spin     DNS       -0.0026374437
                  INT       -0.0026374437     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000075456
                  INT       -0.0000075456     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329312925
                  INT       -0.0329312925     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001361182
                  INT       -0.0001361182     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000169
                  INT       -0.0000000169     RAT   0.9999999986
 IT   6  charge   DNS       -0.0499929813
                  INT       -0.0499929813     RAT   1.0000000000
 IT   6  spin     DNS       -0.0006018104
                  INT       -0.0006018104     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000128281
                  INT        0.0000128281     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435816356
                  INT       -0.0435816356     RAT   1.0000000000
 IT   7  spin     DNS        0.0000299774
                  INT        0.0000299774     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000500307
                  INT       -0.0000500307     RAT   1.0000000000
 IT   8  charge   DNS       -0.0276106754
                  INT       -0.0276106754     RAT   1.0000000000
 IT   8  spin     DNS        0.0040296037
                  INT        0.0040296037     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002478516
                  INT       -0.0002478516     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000051748
 <SCF>:     TOTDOSEF    30.2925752243  TOTDOSEFX   30.2925752243

 <CHRDNS>:  TOTNOS       9.0000051748  DQ           0.0000051748
 <CHRDNS>:  TOTDOS      30.2925752243  TOTDOSX     30.2925752243


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000517 els.
 E_F CORRECTION     -0.00000017
 NEW FERMI ENERGY    0.69921482


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0009  -0.0004  -0.00000  0.00000    -1.22 s      0.01
  p    1.5614   1.5347    0.0099  -0.0007   0.00037 -0.00001    -0.00 ns     0.00
  d    1.4776   0.3218    0.0201   0.0006  -0.00101 -0.00001    -0.01 cor    0.01
  f    0.3699   0.0596    0.0043   0.0005  -0.00023  0.00001   -0.01
 sum   3.5371   2.9681    0.0352  -0.0000  -0.00088 -0.00001    -1.23 v+c   -1.23
 E_band         1.28635942 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1657   0.5636    0.0003  -0.0003  -0.00000  0.00000    -1.68 s      0.66
  p    2.6633   0.6619   -0.0154  -0.0004   0.00010 -0.00003    -0.03 ns    -0.00
  d   17.3236   2.6044   -0.4642  -0.0069   0.02194 -0.00027    -0.04 cor    0.66
  f    0.3788   0.0666    0.0042   0.0004  -0.00017  0.00001   -0.01
 sum  20.5315   3.8965   -0.4751  -0.0072   0.02187 -0.00028    -1.75 v+c   -1.09
 E_band         2.21884483 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0005  -0.0006  -0.00000  0.00000    -3.58 s      3.36
  p    2.4771   0.7278   -0.0085  -0.0010   0.00018 -0.00002    -0.02 ns    -0.02
  d   17.7995   3.5920   -0.2467  -0.0342   0.00836  0.00049     0.25 cor    3.34
  f    0.3654   0.0633    0.0041   0.0004  -0.00018  0.00001   -0.01
 sum  20.8027   4.9896   -0.2506  -0.0354   0.00837  0.00048    -3.35 v+c   -0.01
 E_band         2.86843657 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0006  -0.0010  -0.00000  0.00000    -5.64 s      6.90
  p    2.4101   0.7692   -0.0053  -0.0015   0.00020 -0.00002    -0.00 ns    -0.03
  d   16.2534   4.5988    0.1747  -0.0683  -0.01523  0.00060     0.51 cor    6.86
  f    0.3523   0.0605    0.0040   0.0004  -0.00017  0.00001   -0.01
 sum  19.1759   6.0683    0.1739  -0.0704  -0.01521  0.00059    -5.14 v+c    1.72
 E_band         3.50214325 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0043   0.0002  -0.00000 -0.00000     0.87 s      0.03
  p    1.4926   1.5392    0.0107  -0.0002  -0.00019  0.00001     0.00 ns    -0.00
  d    1.9196   0.3695   -0.0090  -0.0011   0.00075 -0.00000     0.01 cor    0.03
  f    0.3390   0.0626   -0.0014  -0.0003   0.00006 -0.00000    0.00
 sum   3.9904   3.0118    0.0047  -0.0014   0.00062  0.00000     0.89 v+c    0.92
 E_band         1.26498964 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0038  -0.0001  -0.00000  0.00000    -0.45 s      0.19
  p    2.0724   0.7246    0.0050  -0.0010  -0.00024  0.00001     0.02 ns    -0.00
  d   11.9358   2.5905    0.1666  -0.0018  -0.00758  0.00008     0.02 cor    0.19
  f    0.3699   0.0687   -0.0012  -0.0004   0.00006 -0.00000    0.00
 sum  14.5950   3.9358    0.1742  -0.0032  -0.00776  0.00008    -0.41 v+c   -0.22
 E_band         2.16201558 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0038   0.0001  -0.00000 -0.00000     0.64 s     -1.22
  p    1.9755   0.7830    0.0061  -0.0006  -0.00024  0.00001     0.01 ns     0.01
  d   16.7989   3.5852    0.3040   0.0125  -0.00966 -0.00035    -0.14 cor   -1.22
  f    0.3551   0.0657   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum  19.3487   5.0266    0.3127   0.0116  -0.00984 -0.00034     0.51 v+c   -0.71
 E_band         2.80465779 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0038   0.0015  -0.00000 -0.00000     8.95 s    -15.60
  p    1.9604   0.8148    0.0039   0.0015  -0.00020 -0.00001    -0.03 ns     0.07
  d   21.2484   4.6078    0.3687   0.1546   0.05199 -0.00216    -1.48 cor  -15.54
  f    0.3410   0.0627   -0.0010  -0.0003   0.00006 -0.00000    0.00
 sum  23.7748   6.1068    0.3754   0.1574   0.05185 -0.00217     7.44 v+c   -8.09
 E_band         3.45546884 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2926   9.0000             0.0112           -0.00034
 E_band         4.88407787 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968062601846523     
 <SCF>:   QEL    21.896529629700687     
 <SCF>:   QEL    22.989642021210539     
 <SCF>:   QEL    24.068268319777317     
 <SCF>:   QEL    13.011782861062752     
 <SCF>:   QEL    21.935764853369751     
 <SCF>:   QEL    23.026576282199422     
 <SCF>:   QEL    24.106802903379574     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96806  -0.03194   0.00000    1  -0.00714   0.00500
       2   721  22  21.89653  -0.10347  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01178   0.01178  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02658   0.02658  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10680   0.10680   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211390

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  9.3841D-06     B =  7.6392D-06
     rms-error for type  2:  V =  7.6809D-06     B =  1.5485D-05
     rms-error for type  3:  V =  5.8584D-06     B =  6.3696D-05
     rms-error for type  4:  V =  1.3647D-05     B =  9.4739D-05
     rms-error for type  5:  V =  4.7976D-06     B =  1.5975D-05
     rms-error for type  6:  V =  4.0789D-06     B =  2.7194D-05
     rms-error for type  7:  V =  9.2663D-07     B =  2.9466D-05
     rms-error for type  8:  V =  9.9626D-06     B =  2.2410D-04
     iter.  66     average:  V =  1.3647D-05     B =  2.2410D-04

     execution time for last iteration        13.686 sec


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


 *******************************************************************************
  66 ERR 0.136E-04 0.224E-03 EF  0.69921 -0.00000 D  30.293 M   0.0112  -0.0003
     ETOT      -3090.30211390    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388223     2     2    core     -
          Al     1  13   2  s  1/2      -6.751609     2     4    core     -
          Al     1  13   2  p  1/2      -3.994694
          Al     1  13   2  p  3/2      -3.962371     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622601     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133228     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689076
          Ti     2  22   2  p  3/2     -31.266076     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370508     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686589
          Ti     2  22   3  p  3/2      -1.638487     6    18    core     -

          V      3  23   1  s  1/2    -392.031538     2     2    core     -
          V      3  23   2  s  1/2     -42.986883     2     4    core     -
          V      3  23   2  p  1/2     -36.111241
          V      3  23   2  p  3/2     -35.590949     6    10    core     -
          V      3  23   3  s  1/2      -3.933647     2    12    core     -
          V      3  23   3  p  1/2      -2.077466
          V      3  23   3  p  3/2      -2.016033     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204738     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050066     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738289
          Cr     4  24   2  p  3/2     -40.104696     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489598     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459297
          Cr     4  24   3  p  3/2      -2.382588     6    18    core     -

          Al     5  13   1  s  1/2    -109.410847     2     2    core     -
          Al     5  13   2  s  1/2      -6.768307     2     4    core     -
          Al     5  13   2  p  1/2      -4.011591
          Al     5  13   2  p  3/2      -3.979238     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647157     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159802     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715427
          Ti     6  22   2  p  3/2     -31.292438     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391058     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705552
          Ti     6  22   3  p  3/2      -1.657291     6    18    core     -

          V      7  23   1  s  1/2    -392.054668     2     2    core     -
          V      7  23   2  s  1/2     -43.010595     2     4    core     -
          V      7  23   2  p  1/2     -36.134876
          V      7  23   2  p  3/2     -35.614587     6    10    core     -
          V      7  23   3  s  1/2      -3.953401     2    12    core     -
          V      7  23   3  p  1/2      -2.096135
          V      7  23   3  p  3/2      -2.034576     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219503     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063919     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752213
          Cr     8  24   2  p  3/2     -40.118614     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501940     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471048
          Cr     8  24   3  p  3/2      -2.394264     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38822996      -345271.655    -0.997
   1   1s1/2  1/2  -1   2    -109.38821606       345271.665     0.997
                                                      0.010    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161682       -23337.714    -1.000
   1   2s1/2  1/2  -1   3      -6.75160140        23337.708     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96237975        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237369        -1181.897    -0.333
   1   2p1/2 -1/2   1   5      -3.99469139        -6004.881     0.332
   1   2p3/2  1/2  -2   3      -3.96236764         1180.787     0.334
   1   2p1/2  1/2   1   3      -3.99469744         6005.990    -0.333
   1   2p3/2  3/2  -2   3      -3.96236159         3544.025     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    -355.62260315     -1761355.449    -0.992
   2   1s1/2  1/2  -1   2    -355.62259948      1761355.464     0.992
                                                      0.015    -0.000

   2   2s1/2 -1/2  -1   8     -38.13330020      -154129.455    -0.999
   2   2s1/2  1/2  -1   3     -38.13315647       154130.223     0.999
                                                      0.768    -0.000

   2   2p3/2 -3/2  -2  10     -31.26613290       -25846.377    -0.998
   2   2p3/2 -1/2  -2   3     -31.26609464        -8617.440    -0.333
   2   2p1/2 -1/2   1   5     -31.68905707       -45066.165     0.332
   2   2p3/2  1/2  -2   3     -31.26605639         8613.524     0.333
   2   2p1/2  1/2   1   3     -31.68909460        45069.949    -0.332
   2   2p3/2  3/2  -2   2     -31.26601814        25846.508     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37071581       -21222.735    -1.000
   2   3s1/2  1/2  -1   3      -3.37030013        21222.589     1.000
                                                     -0.146     0.000

   2   3p3/2 -3/2  -2  14      -1.63869126        -2966.713    -1.000
   2   3p3/2 -1/2  -2   4      -1.63855415         -996.068    -0.326
   2   3p1/2 -1/2   1   5      -1.68652192        -5180.488     0.325
   2   3p3/2  1/2  -2   3      -1.63841782          981.903     0.341
   2   3p1/2  1/2   1   3      -1.68665851         5194.690    -0.341
   2   3p3/2  3/2  -2   3      -1.63828225         2966.674     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.632
                                      (S)             0.637
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000289

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03154080     -2023733.275    -0.991
   3   1s1/2  1/2  -1   2    -392.03153433      2023733.391     0.991
                                                      0.116    -0.000

   3   2s1/2 -1/2  -1   7     -42.98729695      -180155.727    -0.998
   3   2s1/2  1/2  -1   3     -42.98647001       180160.267     0.998
                                                      4.540    -0.000

   3   2p3/2 -3/2  -2   9     -35.59127485       -30275.725    -0.998
   3   2p3/2 -1/2  -2   3     -35.59105741       -10102.650    -0.332
   3   2p1/2 -1/2   1   5     -36.11113520       -53003.274     0.331
   3   2p3/2  1/2  -2   3     -35.59084014        10081.462     0.334
   3   2p1/2  1/2   1   3     -36.11134796        53023.684    -0.333
   3   2p3/2  3/2  -2   3     -35.59062306        30276.494     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.93472197       -25389.360    -1.000
   3   3s1/2  1/2  -1   3      -3.93257272        25387.944     1.000
                                                     -1.416     0.000

   3   3p3/2 -3/2  -2  14      -2.01708494        -3599.544    -1.000
   3   3p3/2 -1/2  -2   4      -2.01636767        -1236.167    -0.302
   3   3p1/2 -1/2   1   5      -2.07713033        -6285.835     0.302
   3   3p3/2  1/2  -2   4      -2.01566699         1166.873     0.363
   3   3p1/2  1/2   1   4      -2.07783311         6355.455    -0.363
   3   3p3/2  3/2  -2   3      -2.01498180         3599.210     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.221
                                      (S)             3.239
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000628

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20474622     -2312159.380    -0.990
   4   1s1/2  1/2  -1   2    -430.20472975      2312159.715     0.990
                                                      0.334    -0.000

   4   2s1/2 -1/2  -1   7     -48.05105628      -209103.634    -0.998
   4   2s1/2  1/2  -1   3     -48.04907538       209114.632     0.998
                                                     10.998    -0.000

   4   2p3/2 -3/2  -2   9     -40.10547334       -35185.601    -0.998
   4   2p3/2 -1/2  -2   3     -40.10495450       -11753.049    -0.330
   4   2p1/2 -1/2   1   5     -40.73803650       -61859.828     0.329
   4   2p3/2  1/2  -2   3     -40.10443649        11704.811     0.335
   4   2p1/2  1/2   1   3     -40.73854311        61906.181    -0.334
   4   2p3/2  3/2  -2   3     -40.10391930        35187.458     0.998
                                                     -0.028    -0.000

   4   3s1/2 -1/2  -1  11      -4.49192610       -29942.408    -1.000
   4   3s1/2  1/2  -1   3      -4.48726927        29937.673     1.000
                                                     -4.734     0.000

   4   3p3/2 -3/2  -2  14      -2.38485220        -4284.992    -1.000
   4   3p3/2 -1/2  -2   4      -2.38328205        -1505.552    -0.279
   4   3p1/2 -1/2   1   5      -2.45859973        -7484.474     0.279
   4   3p3/2  1/2  -2   4      -2.38177503         1363.024     0.384
   4   3p1/2  1/2   1   4      -2.46011357         7628.067    -0.384
   4   3p3/2  3/2  -2   3      -2.38032410         4283.925     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.568
                                      (S)             6.598
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000541

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084435      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41084888       345275.152     0.997
                                                      0.012    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830602       -23350.198    -1.000
   5   2s1/2  1/2  -1   2      -6.76830849        23350.212     1.000
                                                      0.014    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923721        -3547.013    -1.000
   5   2p3/2 -1/2  -2   4      -3.97923798        -1182.267    -0.333
   5   2p1/2 -1/2   1   6      -4.01159183        -6010.522     0.333
   5   2p3/2  1/2  -2   3      -3.97923875         1182.409     0.333
   5   2p1/2  1/2   1   3      -4.01159105         6010.377    -0.333
   5   2p3/2  3/2  -2   2      -3.97923952         3547.016     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.026
                                      (S)             0.026
  *********************************************************


          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    -355.64716102     -1761353.792    -0.992
   6   1s1/2  1/2  -1   2    -355.64715330      1761353.827     0.992
                                                      0.035    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981312      -154128.732    -0.999
   6   2s1/2  1/2  -1   2     -38.15979020       154128.819     0.999
                                                      0.088    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244819       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244107        -8615.667    -0.333
   6   2p1/2 -1/2   1   5     -31.71542360       -45066.743     0.332
   6   2p3/2  1/2  -2   3     -31.29243396         8614.938     0.333
   6   2p1/2  1/2   1   3     -31.71543065        45067.459    -0.332
   6   2p3/2  3/2  -2   2     -31.29242684        25845.914     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39109524       -21256.156    -1.000
   6   3s1/2  1/2  -1   3      -3.39101979        21256.210     1.000
                                                      0.054    -0.000

   6   3p3/2 -3/2  -2  14      -1.65733121        -2974.423    -1.000
   6   3p3/2 -1/2  -2   4      -1.65730434         -992.873    -0.332
   6   3p1/2 -1/2   1   5      -1.70553824        -5199.488     0.332
   6   3p3/2  1/2  -2   3      -1.65727750          990.090     0.335
   6   3p1/2  1/2   1   3      -1.70556496         5202.247    -0.335
   6   3p3/2  3/2  -2   3      -1.65725068         2974.446     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.175
                                      (S)             0.176
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000153

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05467019     -2023733.614    -0.991
   7   1s1/2  1/2  -1   2    -392.05466535      2023733.596     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.01043541      -180158.985    -0.998
   7   2s1/2  1/2  -1   3     -43.01075453       180157.198     0.998
                                                     -1.787     0.000

   7   2p3/2 -3/2  -2   9     -35.61446226       -30276.133    -0.998
   7   2p3/2 -1/2  -2   3     -35.61454511       -10087.956    -0.333
   7   2p1/2 -1/2   1   5     -36.13491671       -53017.144     0.332
   7   2p3/2  1/2  -2   3     -35.61462798        10096.037     0.332
   7   2p1/2  1/2   1   3     -36.13483562        53009.370    -0.331
   7   2p3/2  3/2  -2   3     -35.61471088        30275.830     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95299168       -25413.624    -1.000
   7   3s1/2  1/2  -1   3      -3.95381116        25414.244     1.000
                                                      0.620    -0.000

   7   3p3/2 -3/2  -2  14      -2.03417795        -3605.463    -1.000
   7   3p3/2 -1/2  -2   4      -2.03444135        -1188.973    -0.345
   7   3p1/2 -1/2   1   5      -2.09627097        -6345.803     0.344
   7   3p3/2  1/2  -2   3      -2.03470702         1215.216     0.322
   7   3p1/2  1/2   1   3      -2.09600435         6319.407    -0.321
   7   3p3/2  3/2  -2   3      -2.03497501         3605.617     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.179
                                      (S)            -1.186
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000158

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21949240     -2312162.610    -0.990
   8   1s1/2  1/2  -1   2    -430.21951409      2312161.877     0.990
                                                     -0.733     0.000

   8   2s1/2 -1/2  -1   7     -48.06166660      -209122.916    -0.998
   8   2s1/2  1/2  -1   3     -48.06617103       209097.835     0.998
                                                    -25.081     0.000

   8   2p3/2 -3/2  -2   9     -40.11684982       -35188.962    -0.998
   8   2p3/2 -1/2  -2   4     -40.11802167       -11674.637    -0.338
   8   2p1/2 -1/2   1   5     -40.75279252       -61935.807     0.336
   8   2p3/2  1/2  -2   3     -40.11919775        11784.156     0.328
   8   2p1/2  1/2   1   3     -40.75164247        61830.589    -0.327
   8   2p3/2  3/2  -2   3     -40.12037813        35184.726     0.998
                                                      0.064     0.000

   8   3s1/2 -1/2  -1  11      -4.49665974       -29947.504    -1.000
   8   3s1/2  1/2  -1   3      -4.50722098        29958.430     1.000
                                                     10.926    -0.000

   8   3p3/2 -3/2  -2  14      -2.38913233        -4286.686    -1.000
   8   3p3/2 -1/2  -2   4      -2.39226135        -1298.121    -0.444
   8   3p1/2 -1/2   1   5      -2.47305885        -7700.678     0.444
   8   3p3/2  1/2  -2   4      -2.39565523         1622.962     0.207
   8   3p1/2  1/2   1   4      -2.46964924         7373.367    -0.207
   8   3p3/2  3/2  -2   3      -2.39939516         4289.157     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -14.824
                                      (S)           -14.888
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000992


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324683532
                  INT       -0.0324683532     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001128072
                  INT       -0.0001128072     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000028155
                  INT        0.0000028155     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241300415
                  INT       -0.0241300415     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003522029
                  INT       -0.0003522029     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000668368
                  INT       -0.0000668368     RAT   1.0000000000
 IT   3  charge   DNS        0.0010639771
                  INT        0.0010639771     RAT   1.0000000000
 IT   3  spin     DNS       -0.0022871838
                  INT       -0.0022871838     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000443137
                  INT        0.0000443137     RAT   1.0000000000
 IT   4  charge   DNS        0.0151879495
                  INT        0.0151879495     RAT   1.0000000000
 IT   4  spin     DNS       -0.0025207633
                  INT       -0.0025207633     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000071746
                  INT       -0.0000071746     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329312726
                  INT       -0.0329312726     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001300534
                  INT       -0.0001300534     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000189
                  INT       -0.0000000189     RAT   1.0000000002
 IT   6  charge   DNS       -0.0499932864
                  INT       -0.0499932864     RAT   1.0000000000
 IT   6  spin     DNS       -0.0005749323
                  INT       -0.0005749323     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000123484
                  INT        0.0000123484     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435850597
                  INT       -0.0435850597     RAT   1.0000000000
 IT   7  spin     DNS        0.0000315758
                  INT        0.0000315758     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000478798
                  INT       -0.0000478798     RAT   1.0000000000
 IT   8  charge   DNS       -0.0276256378
                  INT       -0.0276256378     RAT   1.0000000000
 IT   8  spin     DNS        0.0038491651
                  INT        0.0038491651     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002367685
                  INT       -0.0002367685     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000276343
 <SCF>:     TOTDOSEF    30.2919109255  TOTDOSEFX   30.2919109255

 <CHRDNS>:  TOTNOS       9.0000276343  DQ           0.0000276343
 <CHRDNS>:  TOTDOS      30.2919109255  TOTDOSX     30.2919109255


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002763 els.
 E_F CORRECTION     -0.00000091
 NEW FERMI ENERGY    0.69921391


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0009  -0.0004  -0.00000  0.00000    -1.16 s      0.00
  p    1.5613   1.5347    0.0095  -0.0007   0.00035 -0.00001    -0.00 ns     0.00
  d    1.4776   0.3218    0.0192   0.0006  -0.00097 -0.00001    -0.01 cor    0.00
  f    0.3699   0.0596    0.0042   0.0004  -0.00022  0.00001   -0.01
 sum   3.5370   2.9681    0.0337  -0.0000  -0.00083 -0.00001    -1.17 v+c   -1.17
 E_band         1.28635512 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1657   0.5636    0.0003  -0.0003  -0.00000  0.00000    -1.60 s      0.64
  p    2.6631   0.6619   -0.0147  -0.0003   0.00010 -0.00003    -0.03 ns    -0.00
  d   17.3227   2.6044   -0.4437  -0.0066   0.02097 -0.00025    -0.03 cor    0.63
  f    0.3788   0.0666    0.0040   0.0004  -0.00016  0.00001   -0.01
 sum  20.5303   3.8965   -0.4541  -0.0068   0.02091 -0.00027    -1.67 v+c   -1.04
 E_band         2.21884515 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0005  -0.0006  -0.00000  0.00000    -3.44 s      3.24
  p    2.4769   0.7278   -0.0081  -0.0009   0.00017 -0.00002    -0.01 ns    -0.02
  d   17.7982   3.5920   -0.2352  -0.0329   0.00791  0.00047     0.24 cor    3.22
  f    0.3654   0.0633    0.0039   0.0004  -0.00017  0.00001   -0.01
 sum  20.8012   4.9896   -0.2388  -0.0340   0.00792  0.00046    -3.21 v+c    0.01
 E_band         2.86843202 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0006  -0.0009  -0.00000  0.00000    -5.39 s      6.60
  p    2.4099   0.7692   -0.0050  -0.0014   0.00019 -0.00002    -0.00 ns    -0.03
  d   16.2528   4.5988    0.1670  -0.0654  -0.01461  0.00057     0.49 cor    6.57
  f    0.3523   0.0605    0.0038   0.0004  -0.00017  0.00001   -0.01
 sum  19.1751   6.0683    0.1664  -0.0673  -0.01458  0.00056    -4.91 v+c    1.66
 E_band         3.50214376 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0041   0.0002  -0.00000 -0.00000     0.84 s      0.03
  p    1.4926   1.5392    0.0103  -0.0002  -0.00018  0.00001     0.00 ns    -0.00
  d    1.9195   0.3695   -0.0085  -0.0011   0.00072 -0.00000     0.01 cor    0.03
  f    0.3390   0.0626   -0.0013  -0.0003   0.00006 -0.00000    0.00
 sum   3.9902   3.0118    0.0045  -0.0014   0.00060  0.00000     0.86 v+c    0.88
 E_band         1.26498710 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0036  -0.0001  -0.00000  0.00000    -0.43 s      0.18
  p    2.0723   0.7246    0.0048  -0.0009  -0.00023  0.00001     0.02 ns    -0.00
  d   11.9352   2.5905    0.1596  -0.0017  -0.00725  0.00007     0.02 cor    0.18
  f    0.3699   0.0687   -0.0011  -0.0003   0.00006 -0.00000    0.00
 sum  14.5943   3.9358    0.1670  -0.0031  -0.00742  0.00008    -0.38 v+c   -0.21
 E_band         2.16201171 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0037   0.0001  -0.00000 -0.00000     0.62 s     -1.19
  p    1.9754   0.7830    0.0059  -0.0006  -0.00023  0.00001     0.01 ns     0.01
  d   16.7981   3.5852    0.2912   0.0121  -0.00924 -0.00033    -0.13 cor   -1.18
  f    0.3551   0.0657   -0.0011  -0.0003   0.00006 -0.00000    0.00
 sum  19.3478   5.0266    0.2996   0.0112  -0.00941 -0.00033     0.50 v+c   -0.68
 E_band         2.80465074 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2250   0.6215    0.0036   0.0014  -0.00000 -0.00000     8.54 s    -14.89
  p    1.9603   0.8148    0.0038   0.0014  -0.00019 -0.00001    -0.03 ns     0.06
  d   21.2512   4.6078    0.3529   0.1476   0.04960 -0.00206    -1.41 cor  -14.82
  f    0.3410   0.0627   -0.0009  -0.0003   0.00006 -0.00000    0.00
 sum  23.7775   6.1068    0.3594   0.1502   0.04946 -0.00208     7.11 v+c   -7.72
 E_band         3.45549347 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2919   9.0000             0.0107           -0.00033
 E_band         4.88407716 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968059945334586     
 <SCF>:   QEL    21.896529641735039     
 <SCF>:   QEL    22.989640749929972     
 <SCF>:   QEL    24.068266559509702     
 <SCF>:   QEL    13.011782672723340     
 <SCF>:   QEL    21.935764595164816     
 <SCF>:   QEL    23.026574982554020     
 <SCF>:   QEL    24.106813111218674     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96806  -0.03194   0.00000    1  -0.00714   0.00500
       2   721  22  21.89653  -0.10347   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01178   0.01178  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02657   0.02657  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10681   0.10681   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211394

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  4.9324D-06     B =  1.1022D-05
     rms-error for type  2:  V =  8.9593D-06     B =  2.5011D-05
     rms-error for type  3:  V =  8.8874D-06     B =  8.3351D-05
     rms-error for type  4:  V =  1.6529D-05     B =  8.6790D-05
     rms-error for type  5:  V =  1.0670D-05     B =  1.3413D-05
     rms-error for type  6:  V =  5.1527D-06     B =  1.8224D-05
     rms-error for type  7:  V =  1.2376D-05     B =  3.5090D-05
     rms-error for type  8:  V =  3.8527D-05     B =  2.1191D-04
     iter.  67     average:  V =  3.8527D-05     B =  2.1191D-04

     execution time for last iteration        13.681 sec


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


 *******************************************************************************
  67 ERR 0.385E-04 0.212E-03 EF  0.69921 -0.00000 D  30.292 M   0.0107  -0.0003
     ETOT      -3090.30211394    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388225     2     2    core     -
          Al     1  13   2  s  1/2      -6.751610     2     4    core     -
          Al     1  13   2  p  1/2      -3.994696
          Al     1  13   2  p  3/2      -3.962372     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622606     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133230     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689078
          Ti     2  22   2  p  3/2     -31.266077     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370508     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686589
          Ti     2  22   3  p  3/2      -1.638486     6    18    core     -

          V      3  23   1  s  1/2    -392.031545     2     2    core     -
          V      3  23   2  s  1/2     -42.986888     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933649     2    12    core     -
          V      3  23   3  p  1/2      -2.077467
          V      3  23   3  p  3/2      -2.016035     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204752     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050074     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738298
          Cr     4  24   2  p  3/2     -40.104705     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489600     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459299
          Cr     4  24   3  p  3/2      -2.382590     6    18    core     -

          Al     5  13   1  s  1/2    -109.410849     2     2    core     -
          Al     5  13   2  s  1/2      -6.768309     2     4    core     -
          Al     5  13   2  p  1/2      -4.011594
          Al     5  13   2  p  3/2      -3.979241     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647163     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159805     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715430
          Ti     6  22   2  p  3/2     -31.292441     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391059     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705553
          Ti     6  22   3  p  3/2      -1.657292     6    18    core     -

          V      7  23   1  s  1/2    -392.054676     2     2    core     -
          V      7  23   2  s  1/2     -43.010599     2     4    core     -
          V      7  23   2  p  1/2     -36.134881
          V      7  23   2  p  3/2     -35.614591     6    10    core     -
          V      7  23   3  s  1/2      -3.953403     2    12    core     -
          V      7  23   3  p  1/2      -2.096137
          V      7  23   3  p  3/2      -2.034578     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219523     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063933     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752228
          Cr     8  24   2  p  3/2     -40.118629     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501946     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471054
          Cr     8  24   3  p  3/2      -2.394269     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823165      -345271.657    -0.997
   1   1s1/2  1/2  -1   2    -109.38821820       345271.666     0.997
                                                      0.010    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161768       -23337.714    -1.000
   1   2s1/2  1/2  -1   3      -6.75160277        23337.709     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238057        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237471        -1181.879    -0.333
   1   2p1/2 -1/2   1   5      -3.99469261        -6004.900     0.332
   1   2p3/2  1/2  -2   3      -3.96236886         1180.805     0.334
   1   2p1/2  1/2   1   3      -3.99469846         6005.972    -0.333
   1   2p3/2  3/2  -2   3      -3.96236302         3544.025     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    -355.62260736     -1761355.453    -0.992
   2   1s1/2  1/2  -1   2    -355.62260383      1761355.467     0.992
                                                      0.015    -0.000

   2   2s1/2 -1/2  -1   8     -38.13329989      -154129.470    -0.999
   2   2s1/2  1/2  -1   3     -38.13315979       154130.219     0.999
                                                      0.749    -0.000

   2   2p3/2 -3/2  -2  10     -31.26613326       -25846.380    -0.998
   2   2p3/2 -1/2  -2   3     -31.26609597        -8617.390    -0.333
   2   2p1/2 -1/2   1   5     -31.68905938       -45066.215     0.332
   2   2p3/2  1/2  -2   3     -31.26605869         8613.574     0.333
   2   2p1/2  1/2   1   3     -31.68909596        45069.903    -0.332
   2   2p3/2  3/2  -2   2     -31.26602141        25846.507     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37071027       -21222.735    -1.000
   2   3s1/2  1/2  -1   3      -3.37030503        21222.592     1.000
                                                     -0.143     0.000

   2   3p3/2 -3/2  -2  14      -1.63868580        -2966.713    -1.000
   2   3p3/2 -1/2  -2   4      -1.63855214         -995.886    -0.326
   2   3p1/2 -1/2   1   5      -1.68652327        -5180.671     0.326
   2   3p3/2  1/2  -2   3      -1.63841923          982.076     0.341
   2   3p1/2  1/2   1   3      -1.68665643         5194.517    -0.340
   2   3p3/2  3/2  -2   3      -1.63828705         2966.674     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.616
                                      (S)             0.621
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000282

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03154855     -2023733.281    -0.991
   3   1s1/2  1/2  -1   2    -392.03154230      2023733.393     0.991
                                                      0.113    -0.000

   3   2s1/2 -1/2  -1   7     -42.98729183      -180155.788    -0.998
   3   2s1/2  1/2  -1   3     -42.98648438       180160.221     0.998
                                                      4.433    -0.000

   3   2p3/2 -3/2  -2   9     -35.59127217       -30275.736    -0.998
   3   2p3/2 -1/2  -2   3     -35.59105987       -10102.400    -0.332
   3   2p1/2 -1/2   1   5     -36.11114274       -53003.518     0.331
   3   2p3/2  1/2  -2   3     -35.59084773        10081.711     0.334
   3   2p1/2  1/2   1   3     -36.11135048        53023.447    -0.333
   3   2p3/2  3/2  -2   3     -35.59063576        30276.486     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.93469800       -25389.349    -1.000
   3   3s1/2  1/2  -1   3      -3.93259944        25387.965     1.000
                                                     -1.384     0.000

   3   3p3/2 -3/2  -2  14      -2.01706139        -3599.541    -1.000
   3   3p3/2 -1/2  -2   4      -2.01636143        -1235.269    -0.303
   3   3p1/2 -1/2   1   5      -2.07713915        -6286.739     0.303
   3   3p3/2  1/2  -2   4      -2.01567726         1167.611     0.362
   3   3p1/2  1/2   1   4      -2.07782536         6354.715    -0.362
   3   3p3/2  3/2  -2   3      -2.01500788         3599.215     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.145
                                      (S)             3.162
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000613

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20476045     -2312159.394    -0.990
   4   1s1/2  1/2  -1   2    -430.20474444      2312159.719     0.990
                                                      0.325    -0.000

   4   2s1/2 -1/2  -1   7     -48.05103653      -209103.803    -0.998
   4   2s1/2  1/2  -1   3     -48.04911123       209114.493     0.998
                                                     10.689    -0.000

   4   2p3/2 -3/2  -2   9     -40.10546038       -35185.631    -0.998
   4   2p3/2 -1/2  -2   3     -40.10495612       -11752.368    -0.331
   4   2p1/2 -1/2   1   5     -40.73805248       -61860.489     0.329
   4   2p3/2  1/2  -2   3     -40.10445265        11705.484     0.335
   4   2p1/2  1/2   1   3     -40.73854487        61905.541    -0.334
   4   2p3/2  3/2  -2   3     -40.10394996        35187.435     0.998
                                                     -0.027    -0.000

   4   3s1/2 -1/2  -1  11      -4.49186250       -29942.353    -1.000
   4   3s1/2  1/2  -1   3      -4.48733664        29937.749     1.000
                                                     -4.604     0.000

   4   3p3/2 -3/2  -2  14      -2.38479018        -4284.980    -1.000
   4   3p3/2 -1/2  -2   4      -2.38326591        -1503.202    -0.281
   4   3p1/2 -1/2   1   5      -2.45861940        -7486.843     0.280
   4   3p3/2  1/2  -2   4      -2.38180117         1364.696     0.383
   4   3p1/2  1/2   1   4      -2.46009077         7626.385    -0.383
   4   3p3/2  3/2  -2   3      -2.38038951         4283.942     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.381
                                      (S)             6.410
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000525

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084713      -345275.142    -0.997
   5   1s1/2  1/2  -1   2    -109.41085158       345275.153     0.997
                                                      0.012    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830823       -23350.198    -1.000
   5   2s1/2  1/2  -1   2      -6.76831068        23350.212     1.000
                                                      0.014    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923939        -3547.013    -1.000
   5   2p3/2 -1/2  -2   4      -3.97924016        -1182.267    -0.333
   5   2p1/2 -1/2   1   6      -4.01159401        -6010.522     0.333
   5   2p3/2  1/2  -2   3      -3.97924094         1182.409     0.333
   5   2p1/2  1/2   1   3      -4.01159323         6010.377    -0.333
   5   2p3/2  3/2  -2   2      -3.97924171         3547.016     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    -355.64716693     -1761353.797    -0.992
   6   1s1/2  1/2  -1   2    -355.64715941      1761353.830     0.992
                                                      0.034    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981537      -154128.740    -0.999
   6   2s1/2  1/2  -1   2     -38.15979379       154128.822     0.999
                                                      0.081    -0.000

   6   2p3/2 -3/2  -2  10     -31.29245087       -25845.902    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244413        -8615.648    -0.333
   6   2p1/2 -1/2   1   5     -31.71542707       -45066.764     0.332
   6   2p3/2  1/2  -2   3     -31.29243740         8614.958     0.333
   6   2p1/2  1/2   1   3     -31.71543374        45067.442    -0.332
   6   2p3/2  3/2  -2   2     -31.29243067        25845.915     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39109449       -21256.157    -1.000
   6   3s1/2  1/2  -1   3      -3.39102325        21256.210     1.000
                                                      0.053    -0.000

   6   3p3/2 -3/2  -2  14      -1.65733038        -2974.424    -1.000
   6   3p3/2 -1/2  -2   4      -1.65730496         -992.798    -0.332
   6   3p1/2 -1/2   1   5      -1.70554029        -5199.563     0.332
   6   3p3/2  1/2  -2   3      -1.65727955          990.164     0.335
   6   3p1/2  1/2   1   3      -1.70556558         5202.174    -0.334
   6   3p3/2  3/2  -2   3      -1.65725418         2974.446     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.167
                                      (S)             0.168
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000148

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05467801     -2023733.619    -0.991
   7   1s1/2  1/2  -1   2    -392.05467330      2023733.601     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.01044290      -180158.975    -0.998
   7   2s1/2  1/2  -1   3     -43.01075574       180157.223     0.998
                                                     -1.752     0.000

   7   2p3/2 -3/2  -2   9     -35.61446946       -30276.132    -0.998
   7   2p3/2 -1/2  -2   3     -35.61455068       -10088.036    -0.333
   7   2p1/2 -1/2   1   5     -36.13492070       -53017.071     0.332
   7   2p3/2  1/2  -2   3     -35.61463192        10095.958     0.332
   7   2p1/2  1/2   1   3     -36.13484121        53009.450    -0.331
   7   2p3/2  3/2  -2   3     -35.61471319        30275.834     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95300151       -25413.634    -1.000
   7   3s1/2  1/2  -1   3      -3.95380489        25414.241     1.000
                                                      0.608    -0.000

   7   3p3/2 -3/2  -2  14      -2.03418747        -3605.465    -1.000
   7   3p3/2 -1/2  -2   4      -2.03444575        -1189.220    -0.344
   7   3p1/2 -1/2   1   5      -2.09626999        -6345.555     0.344
   7   3p3/2  1/2  -2   3      -2.03470621         1214.950     0.322
   7   3p1/2  1/2   1   3      -2.09600860         6319.677    -0.322
   7   3p3/2  3/2  -2   3      -2.03496892         3605.616     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.156
                                      (S)            -1.163
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21951249     -2312162.607    -0.990
   8   1s1/2  1/2  -1   2    -430.21953351      2312161.896     0.990
                                                     -0.711     0.000

   8   2s1/2 -1/2  -1   7     -48.06174850      -209122.552    -0.998
   8   2s1/2  1/2  -1   3     -48.06611708       209098.227     0.998
                                                    -24.325     0.000

   8   2p3/2 -3/2  -2   9     -40.11691773       -35188.901    -0.998
   8   2p3/2 -1/2  -2   4     -40.11805436       -11676.263    -0.337
   8   2p1/2 -1/2   1   5     -40.75278969       -61934.252     0.336
   8   2p3/2  1/2  -2   3     -40.11919497        11782.478     0.328
   8   2p1/2  1/2   1   3     -40.75167432        61832.208    -0.327
   8   2p3/2  3/2  -2   3     -40.12033962        35184.793     0.998
                                                      0.062     0.000

   8   3s1/2 -1/2  -1  11      -4.49682507       -29947.691    -1.000
   8   3s1/2  1/2  -1   3      -4.50706798        29958.285     1.000
                                                     10.594    -0.000

   8   3p3/2 -3/2  -2  14      -2.38929265        -4286.728    -1.000
   8   3p3/2 -1/2  -2   4      -2.39233549        -1301.245    -0.441
   8   3p1/2 -1/2   1   5      -2.47299590        -7697.526     0.441
   8   3p3/2  1/2  -2   4      -2.39562863         1616.166     0.211
   8   3p1/2  1/2   1   4      -2.46968750         7380.209    -0.211
   8   3p3/2  3/2  -2   3      -2.39924619         4289.125     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -14.378
                                      (S)           -14.441
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000963


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324687937
                  INT       -0.0324687937     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001095029
                  INT       -0.0001095029     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000027343
                  INT        0.0000027343     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241252620
                  INT       -0.0241252620     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003415855
                  INT       -0.0003415855     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000648429
                  INT       -0.0000648429     RAT   1.0000000000
 IT   3  charge   DNS        0.0010653368
                  INT        0.0010653368     RAT   1.0000000000
 IT   3  spin     DNS       -0.0022225623
                  INT       -0.0022225623     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000431654
                  INT        0.0000431654     RAT   1.0000000000
 IT   4  charge   DNS        0.0151901305
                  INT        0.0151901305     RAT   1.0000000000
 IT   4  spin     DNS       -0.0024477980
                  INT       -0.0024477980     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000069428
                  INT       -0.0000069428     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329311966
                  INT       -0.0329311966     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001262619
                  INT       -0.0001262619     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000202
                  INT       -0.0000000202     RAT   1.0000000017
 IT   6  charge   DNS       -0.0499933128
                  INT       -0.0499933128     RAT   1.0000000000
 IT   6  spin     DNS       -0.0005582025
                  INT       -0.0005582025     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000120474
                  INT        0.0000120474     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435867840
                  INT       -0.0435867840     RAT   1.0000000000
 IT   7  spin     DNS        0.0000325803
                  INT        0.0000325803     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000465478
                  INT       -0.0000465478     RAT   1.0000000000
 IT   8  charge   DNS       -0.0276342738
                  INT       -0.0276342738     RAT   1.0000000000
 IT   8  spin     DNS        0.0037360320
                  INT        0.0037360320     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002298267
                  INT       -0.0002298267     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000248114
 <SCF>:     TOTDOSEF    30.2917258689  TOTDOSEFX   30.2917258689

 <CHRDNS>:  TOTNOS       9.0000248114  DQ           0.0000248114
 <CHRDNS>:  TOTDOS      30.2917258689  TOTDOSX     30.2917258689


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002481 els.
 E_F CORRECTION     -0.00000082
 NEW FERMI ENERGY    0.69921309


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1283   1.0519    0.0008  -0.0004  -0.00000  0.00000    -1.13 s      0.00
  p    1.5612   1.5347    0.0092  -0.0007   0.00034 -0.00001    -0.00 ns     0.00
  d    1.4776   0.3218    0.0187   0.0006  -0.00094 -0.00001    -0.01 cor    0.00
  f    0.3699   0.0596    0.0040   0.0004  -0.00021  0.00001   -0.01
 sum   3.5369   2.9681    0.0328  -0.0000  -0.00081 -0.00001    -1.14 v+c   -1.14
 E_band         1.28635176 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1657   0.5636    0.0003  -0.0003  -0.00000  0.00000    -1.55 s      0.62
  p    2.6630   0.6619   -0.0142  -0.0003   0.00009 -0.00003    -0.03 ns    -0.00
  d   17.3222   2.6044   -0.4309  -0.0064   0.02036 -0.00025    -0.03 cor    0.62
  f    0.3788   0.0666    0.0039   0.0004  -0.00016  0.00001   -0.01
 sum  20.5298   3.8965   -0.4410  -0.0066   0.02030 -0.00026    -1.62 v+c   -1.01
 E_band         2.21884520 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0005  -0.0006  -0.00000  0.00000    -3.35 s      3.16
  p    2.4769   0.7278   -0.0078  -0.0009   0.00017 -0.00002    -0.01 ns    -0.02
  d   17.7977   3.5920   -0.2280  -0.0320   0.00764  0.00046     0.24 cor    3.14
  f    0.3654   0.0633    0.0038   0.0004  -0.00016  0.00001   -0.01
 sum  20.8005   4.9896   -0.2315  -0.0332   0.00764  0.00045    -3.13 v+c    0.02
 E_band         2.86842858 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0006  -0.0009  -0.00000  0.00000    -5.24 s      6.41
  p    2.4099   0.7692   -0.0048  -0.0014   0.00019 -0.00002    -0.00 ns    -0.03
  d   16.2526   4.5988    0.1622  -0.0635  -0.01421  0.00056     0.47 cor    6.38
  f    0.3523   0.0605    0.0037   0.0004  -0.00016  0.00001   -0.01
 sum  19.1749   6.0683    0.1616  -0.0654  -0.01418  0.00055    -4.77 v+c    1.61
 E_band         3.50214286 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0040   0.0002  -0.00000 -0.00000     0.82 s      0.03
  p    1.4925   1.5392    0.0100  -0.0002  -0.00018  0.00001     0.00 ns    -0.00
  d    1.9195   0.3695   -0.0083  -0.0010   0.00070 -0.00000     0.01 cor    0.03
  f    0.3389   0.0626   -0.0013  -0.0003   0.00006 -0.00000    0.00
 sum   3.9901   3.0118    0.0044  -0.0013   0.00059  0.00000     0.83 v+c    0.86
 E_band         1.26498506 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0035  -0.0001  -0.00000  0.00000    -0.41 s      0.17
  p    2.0722   0.7246    0.0047  -0.0009  -0.00022  0.00001     0.02 ns    -0.00
  d   11.9349   2.5905    0.1553  -0.0016  -0.00704  0.00007     0.02 cor    0.17
  f    0.3699   0.0687   -0.0011  -0.0003   0.00006 -0.00000    0.00
 sum  14.5939   3.9358    0.1624  -0.0030  -0.00721  0.00008    -0.37 v+c   -0.20
 E_band         2.16200919 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0036   0.0001  -0.00000 -0.00000     0.61 s     -1.16
  p    1.9753   0.7830    0.0057  -0.0006  -0.00023  0.00001     0.01 ns     0.01
  d   16.7977   3.5852    0.2832   0.0118  -0.00897 -0.00033    -0.13 cor   -1.16
  f    0.3551   0.0657   -0.0011  -0.0003   0.00006 -0.00000    0.00
 sum  19.3473   5.0266    0.2914   0.0110  -0.00914 -0.00032     0.49 v+c   -0.66
 E_band         2.80464602 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0035   0.0014  -0.00000 -0.00000     8.29 s    -14.44
  p    1.9603   0.8148    0.0038   0.0014  -0.00019 -0.00001    -0.03 ns     0.06
  d   21.2529   4.6078    0.3430   0.1431   0.04810 -0.00200    -1.37 cor  -14.38
  f    0.3410   0.0627   -0.0009  -0.0003   0.00006 -0.00000    0.00
 sum  23.7792   6.1068    0.3494   0.1457   0.04797 -0.00201     6.89 v+c   -7.48
 E_band         3.45550557 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2917   9.0000             0.0103           -0.00032
 E_band         4.88407503 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968057843743930     
 <SCF>:   QEL    21.896530900426576     
 <SCF>:   QEL    22.989640563309610     
 <SCF>:   QEL    24.068265289601388     
 <SCF>:   QEL    13.011783354494682     
 <SCF>:   QEL    21.935765504765239     
 <SCF>:   QEL    23.026575101095375     
 <SCF>:   QEL    24.106816139832446     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96806  -0.03194  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89653  -0.10347  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827   0.00000    1  -0.00714   0.00500
       5   721  13  13.01178   0.01178   0.00000    2   0.00714  -0.00500
       6   721  22  21.93577  -0.06423   0.00000    2   0.00714  -0.00500
       7   721  23  23.02658   0.02658  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10682   0.10682   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211395

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  5.2757D-06     B =  1.3452D-05
     rms-error for type  2:  V =  1.4659D-05     B =  3.0272D-05
     rms-error for type  3:  V =  1.0084D-05     B =  9.4749D-05
     rms-error for type  4:  V =  3.1513D-05     B =  8.2022D-05
     rms-error for type  5:  V =  1.3307D-05     B =  1.2239D-05
     rms-error for type  6:  V =  1.0981D-05     B =  1.4301D-05
     rms-error for type  7:  V =  9.2682D-06     B =  3.9879D-05
     rms-error for type  8:  V =  1.4461D-05     B =  2.0439D-04
     iter.  68     average:  V =  3.1513D-05     B =  2.0439D-04

     execution time for last iteration        13.674 sec


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


 *******************************************************************************
  68 ERR 0.315E-04 0.204E-03 EF  0.69921 -0.00000 D  30.292 M   0.0103  -0.0003
     ETOT      -3090.30211395    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388227     2     2    core     -
          Al     1  13   2  s  1/2      -6.751611     2     4    core     -
          Al     1  13   2  p  1/2      -3.994696
          Al     1  13   2  p  3/2      -3.962372     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622614     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133233     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689081
          Ti     2  22   2  p  3/2     -31.266081     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370507     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686589
          Ti     2  22   3  p  3/2      -1.638486     6    18    core     -

          V      3  23   1  s  1/2    -392.031555     2     2    core     -
          V      3  23   2  s  1/2     -42.986893     2     4    core     -
          V      3  23   2  p  1/2     -36.111252
          V      3  23   2  p  3/2     -35.590959     6    10    core     -
          V      3  23   3  s  1/2      -3.933649     2    12    core     -
          V      3  23   3  p  1/2      -2.077468
          V      3  23   3  p  3/2      -2.016035     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204770     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050082     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738307
          Cr     4  24   2  p  3/2     -40.104714     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489601     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459300
          Cr     4  24   3  p  3/2      -2.382591     6    18    core     -

          Al     5  13   1  s  1/2    -109.410851     2     2    core     -
          Al     5  13   2  s  1/2      -6.768311     2     4    core     -
          Al     5  13   2  p  1/2      -4.011595
          Al     5  13   2  p  3/2      -3.979242     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647170     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715434
          Ti     6  22   2  p  3/2     -31.292444     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391059     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705553
          Ti     6  22   3  p  3/2      -1.657293     6    18    core     -

          V      7  23   1  s  1/2    -392.054684     2     2    core     -
          V      7  23   2  s  1/2     -43.010603     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614595     6    10    core     -
          V      7  23   3  s  1/2      -3.953404     2    12    core     -
          V      7  23   3  p  1/2      -2.096138
          V      7  23   3  p  3/2      -2.034579     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219544     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063945     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752241
          Cr     8  24   2  p  3/2     -40.118642     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501950     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471058
          Cr     8  24   3  p  3/2      -2.394273     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823356      -345271.660    -0.997
   1   1s1/2  1/2  -1   2    -109.38822044       345271.669     0.997
                                                      0.009    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161802       -23337.715    -1.000
   1   2s1/2  1/2  -1   3      -6.75160348        23337.709     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238088        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237518        -1181.865    -0.333
   1   2p1/2 -1/2   1   5      -3.99469322        -6004.913     0.333
   1   2p3/2  1/2  -2   3      -3.96236947         1180.819     0.334
   1   2p1/2  1/2   1   3      -3.99469893         6005.958    -0.333
   1   2p3/2  3/2  -2   3      -3.96236377         3544.025     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    -355.62261561     -1761355.460    -0.992
   2   1s1/2  1/2  -1   2    -355.62261219      1761355.474     0.992
                                                      0.014    -0.000

   2   2s1/2 -1/2  -1   8     -38.13330176      -154129.487    -0.999
   2   2s1/2  1/2  -1   3     -38.13316430       154130.222     0.999
                                                      0.735    -0.000

   2   2p3/2 -3/2  -2  10     -31.26613597       -25846.384    -0.998
   2   2p3/2 -1/2  -2   3     -31.26609939        -8617.355    -0.333
   2   2p1/2 -1/2   1   5     -31.68906354       -45066.254     0.332
   2   2p3/2  1/2  -2   3     -31.26606281         8613.611     0.333
   2   2p1/2  1/2   1   3     -31.68909942        45069.872    -0.332
   2   2p3/2  3/2  -2   2     -31.26602624        25846.508     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37070606       -21222.736    -1.000
   2   3s1/2  1/2  -1   3      -3.37030841        21222.596     1.000
                                                     -0.140     0.000

   2   3p3/2 -3/2  -2  14      -1.63868161        -2966.713    -1.000
   2   3p3/2 -1/2  -2   4      -1.63855047         -995.754    -0.326
   2   3p1/2 -1/2   1   5      -1.68652405        -5180.805     0.326
   2   3p3/2  1/2  -2   3      -1.63842005          982.203     0.340
   2   3p1/2  1/2   1   3      -1.68665472         5194.391    -0.340
   2   3p3/2  3/2  -2   3      -1.63829033         2966.675     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.605
                                      (S)             0.610
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000277

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03155817     -2023733.289    -0.991
   3   1s1/2  1/2  -1   2    -392.03155209      2023733.399     0.991
                                                      0.111    -0.000

   3   2s1/2 -1/2  -1   7     -42.98728943      -180155.838    -0.998
   3   2s1/2  1/2  -1   3     -42.98649624       180160.193     0.998
                                                      4.355    -0.000

   3   2p3/2 -3/2  -2   9     -35.59127186       -30275.745    -0.998
   3   2p3/2 -1/2  -2   3     -35.59106331       -10102.217    -0.332
   3   2p1/2 -1/2   1   5     -36.11114994       -53003.699     0.331
   3   2p3/2  1/2  -2   3     -35.59085493        10081.894     0.334
   3   2p1/2  1/2   1   3     -36.11135400        53023.275    -0.333
   3   2p3/2  3/2  -2   3     -35.59064671        30276.482     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.93468010       -25389.342    -1.000
   3   3s1/2  1/2  -1   3      -3.93261860        25387.982     1.000
                                                     -1.360     0.000

   3   3p3/2 -3/2  -2  14      -2.01704381        -3599.539    -1.000
   3   3p3/2 -1/2  -2   4      -2.01635648        -1234.613    -0.304
   3   3p1/2 -1/2   1   5      -2.07714525        -6287.400     0.303
   3   3p3/2  1/2  -2   4      -2.01568440         1168.152     0.362
   3   3p1/2  1/2   1   4      -2.07781935         6354.173    -0.362
   3   3p3/2  3/2  -2   3      -2.01502659         3599.219     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.089
                                      (S)             3.106
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000602

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20477769     -2312159.410    -0.990
   4   1s1/2  1/2  -1   2    -430.20476200      2312159.728     0.990
                                                      0.318    -0.000

   4   2s1/2 -1/2  -1   7     -48.05102491      -209103.934    -0.998
   4   2s1/2  1/2  -1   3     -48.04913921       209114.404     0.998
                                                     10.469    -0.000

   4   2p3/2 -3/2  -2   9     -40.10545414       -35185.654    -0.998
   4   2p3/2 -1/2  -2   3     -40.10496027       -11751.885    -0.331
   4   2p1/2 -1/2   1   5     -40.73806690       -61860.964     0.330
   4   2p3/2  1/2  -2   3     -40.10446715        11705.965     0.335
   4   2p1/2  1/2   1   3     -40.73854916        61905.089    -0.334
   4   2p3/2  3/2  -2   3     -40.10397478        35187.421     0.998
                                                     -0.027    -0.000

   4   3s1/2 -1/2  -1  11      -4.49181685       -29942.314    -1.000
   4   3s1/2  1/2  -1   3      -4.48738422        29937.804     1.000
                                                     -4.510     0.000

   4   3p3/2 -3/2  -2  14      -2.38474571        -4284.971    -1.000
   4   3p3/2 -1/2  -2   4      -2.38325403        -1501.536    -0.282
   4   3p1/2 -1/2   1   5      -2.45863313        -7488.524     0.282
   4   3p3/2  1/2  -2   4      -2.38181939         1365.892     0.382
   4   3p1/2  1/2   1   4      -2.46007426         7625.183    -0.382
   4   3p3/2  3/2  -2   3      -2.38043573         4283.954     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.249
                                      (S)             6.277
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000514

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084920      -345275.144    -0.997
   5   1s1/2  1/2  -1   2    -109.41085360       345275.156     0.997
                                                      0.011    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830960       -23350.198    -1.000
   5   2s1/2  1/2  -1   2      -6.76831204        23350.212     1.000
                                                      0.013    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924069        -3547.013    -1.000
   5   2p3/2 -1/2  -2   4      -3.97924147        -1182.267    -0.333
   5   2p1/2 -1/2   1   6      -4.01159532        -6010.522     0.333
   5   2p3/2  1/2  -2   3      -3.97924225         1182.409     0.333
   5   2p1/2  1/2   1   3      -4.01159454         6010.377    -0.333
   5   2p3/2  3/2  -2   2      -3.97924302         3547.016     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    -355.64717400     -1761353.803    -0.992
   6   1s1/2  1/2  -1   2    -355.64716662      1761353.836     0.992
                                                      0.033    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981742      -154128.751    -0.999
   6   2s1/2  1/2  -1   2     -38.15979699       154128.827     0.999
                                                      0.076    -0.000

   6   2p3/2 -3/2  -2  10     -31.29245349       -25845.904    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244708        -8615.632    -0.333
   6   2p1/2 -1/2   1   5     -31.71543037       -45066.784     0.332
   6   2p3/2  1/2  -2   3     -31.29244067         8614.975     0.333
   6   2p1/2  1/2   1   3     -31.71543673        45067.430    -0.332
   6   2p3/2  3/2  -2   2     -31.29243426        25845.916     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39109325       -21256.158    -1.000
   6   3s1/2  1/2  -1   3      -3.39102557        21256.210     1.000
                                                      0.053    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732912        -2974.424    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730490         -992.735    -0.332
   6   3p1/2 -1/2   1   5      -1.70554145        -5199.626     0.332
   6   3p3/2  1/2  -2   3      -1.65728071          990.227     0.335
   6   3p1/2  1/2   1   3      -1.70556552         5202.111    -0.334
   6   3p3/2  3/2  -2   3      -1.65725655         2974.445     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.160
                                      (S)             0.161
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000143

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05468634     -2023733.626    -0.991
   7   1s1/2  1/2  -1   2    -392.05468172      2023733.608     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.01044943      -180158.968    -0.998
   7   2s1/2  1/2  -1   3     -43.01075635       180157.249     0.998
                                                     -1.719     0.000

   7   2p3/2 -3/2  -2   9     -35.61447587       -30276.131    -0.998
   7   2p3/2 -1/2  -2   3     -35.61455556       -10088.111    -0.333
   7   2p1/2 -1/2   1   5     -36.13492410       -53017.003     0.332
   7   2p3/2  1/2  -2   3     -35.61463527        10095.884     0.332
   7   2p1/2  1/2   1   3     -36.13484611        53009.526    -0.331
   7   2p3/2  3/2  -2   3     -35.61471500        30275.839     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95300986       -25413.641    -1.000
   7   3s1/2  1/2  -1   3      -3.95379807        25414.237     1.000
                                                      0.596    -0.000

   7   3p3/2 -3/2  -2  14      -2.03419562        -3605.467    -1.000
   7   3p3/2 -1/2  -2   4      -2.03444906        -1189.455    -0.344
   7   3p1/2 -1/2   1   5      -2.09626822        -6345.320     0.344
   7   3p3/2  1/2  -2   3      -2.03470461         1214.698     0.322
   7   3p1/2  1/2   1   3      -2.09601176         6319.930    -0.322
   7   3p3/2  3/2  -2   3      -2.03496231         3605.615     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.135
                                      (S)            -1.141
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000153

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21953371     -2312162.611    -0.990
   8   1s1/2  1/2  -1   2    -430.21955424      2312161.917     0.990
                                                     -0.694     0.000

   8   2s1/2 -1/2  -1   7     -48.06180965      -209122.300    -0.998
   8   2s1/2  1/2  -1   3     -48.06608016       209098.521     0.998
                                                    -23.779     0.000

   8   2p3/2 -3/2  -2   9     -40.11696934       -35188.860    -0.998
   8   2p3/2 -1/2  -2   4     -40.11808053       -11677.438    -0.337
   8   2p1/2 -1/2   1   5     -40.75279027       -61933.133     0.336
   8   2p3/2  1/2  -2   3     -40.11919554        11781.269     0.328
   8   2p1/2  1/2   1   3     -40.75169994        61833.380    -0.327
   8   2p3/2  3/2  -2   3     -40.12031439        35184.844     0.998
                                                      0.061     0.000

   8   3s1/2 -1/2  -1  11      -4.49694388       -29947.825    -1.000
   8   3s1/2  1/2  -1   3      -4.50695696        29958.181     1.000
                                                     10.356    -0.000

   8   3p3/2 -3/2  -2  14      -2.38940791        -4286.759    -1.000
   8   3p3/2 -1/2  -2   4      -2.39238824        -1303.530    -0.439
   8   3p1/2 -1/2   1   5      -2.47295027        -7695.220     0.438
   8   3p3/2  1/2  -2   4      -2.39560856         1611.297     0.214
   8   3p1/2  1/2   1   4      -2.46971503         7385.112    -0.214
   8   3p3/2  3/2  -2   3      -2.39913815         4289.101     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -14.056
                                      (S)           -14.118
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000942


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324690150
                  INT       -0.0324690150     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001070490
                  INT       -0.0001070490     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000026740
                  INT        0.0000026740     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241224637
                  INT       -0.0241224637     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003340795
                  INT       -0.0003340795     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000633726
                  INT       -0.0000633726     RAT   1.0000000000
 IT   3  charge   DNS        0.0010661633
                  INT        0.0010661633     RAT   1.0000000000
 IT   3  spin     DNS       -0.0021756378
                  INT       -0.0021756378     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000423449
                  INT        0.0000423449     RAT   1.0000000000
 IT   4  charge   DNS        0.0151919298
                  INT        0.0151919298     RAT   1.0000000000
 IT   4  spin     DNS       -0.0023947465
                  INT       -0.0023947465     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000067811
                  INT       -0.0000067811     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329311040
                  INT       -0.0329311040     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001234867
                  INT       -0.0001234867     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000205
                  INT       -0.0000000205     RAT   0.9999999999
 IT   6  charge   DNS       -0.0499932097
                  INT       -0.0499932097     RAT   1.0000000000
 IT   6  spin     DNS       -0.0005458194
                  INT       -0.0005458194     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000118278
                  INT        0.0000118278     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435877908
                  INT       -0.0435877908     RAT   1.0000000000
 IT   7  spin     DNS        0.0000330886
                  INT        0.0000330886     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000455331
                  INT       -0.0000455331     RAT   1.0000000000
 IT   8  charge   DNS       -0.0276400844
                  INT       -0.0276400844     RAT   1.0000000000
 IT   8  spin     DNS        0.0036547527
                  INT        0.0036547527     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002247898
                  INT       -0.0002247898     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000091343
 <SCF>:     TOTDOSEF    30.2917183646  TOTDOSEFX   30.2917183646

 <CHRDNS>:  TOTNOS       9.0000091343  DQ           0.0000091343
 <CHRDNS>:  TOTDOS      30.2917183646  TOTDOSX     30.2917183646


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000913 els.
 E_F CORRECTION     -0.00000030
 NEW FERMI ENERGY    0.69921279


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0008  -0.0004  -0.00000  0.00000    -1.10 s      0.00
  p    1.5612   1.5347    0.0091  -0.0006   0.00033 -0.00001    -0.00 ns     0.00
  d    1.4776   0.3218    0.0183   0.0006  -0.00091 -0.00001    -0.01 cor    0.00
  f    0.3699   0.0596    0.0040   0.0004  -0.00021  0.00001   -0.01
 sum   3.5369   2.9681    0.0321  -0.0000  -0.00079 -0.00001    -1.11 v+c   -1.11
 E_band         1.28635013 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1657   0.5636    0.0003  -0.0003  -0.00000  0.00000    -1.52 s      0.61
  p    2.6630   0.6619   -0.0139  -0.0003   0.00009 -0.00003    -0.03 ns    -0.00
  d   17.3219   2.6044   -0.4216  -0.0063   0.01992 -0.00024    -0.03 cor    0.60
  f    0.3788   0.0666    0.0038   0.0004  -0.00015  0.00001   -0.01
 sum  20.5295   3.8965   -0.4314  -0.0065   0.01986 -0.00026    -1.59 v+c   -0.98
 E_band         2.21884577 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0005  -0.0006  -0.00000  0.00000    -3.28 s      3.11
  p    2.4768   0.7278   -0.0076  -0.0009   0.00016 -0.00002    -0.01 ns    -0.02
  d   17.7974   3.5920   -0.2228  -0.0314   0.00743  0.00045     0.23 cor    3.09
  f    0.3654   0.0633    0.0037   0.0004  -0.00016  0.00001   -0.01
 sum  20.8003   4.9896   -0.2261  -0.0325   0.00743  0.00044    -3.07 v+c    0.02
 E_band         2.86842747 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0006  -0.0009  -0.00000  0.00000    -5.12 s      6.28
  p    2.4098   0.7692   -0.0047  -0.0013   0.00018 -0.00002    -0.00 ns    -0.03
  d   16.2526   4.5988    0.1588  -0.0622  -0.01393  0.00054     0.46 cor    6.25
  f    0.3523   0.0605    0.0036   0.0003  -0.00016  0.00001   -0.01
 sum  19.1749   6.0683    0.1584  -0.0640  -0.01391  0.00054    -4.67 v+c    1.58
 E_band         3.50214434 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0039   0.0002  -0.00000 -0.00000     0.80 s      0.02
  p    1.4925   1.5392    0.0098  -0.0002  -0.00017  0.00001     0.00 ns    -0.00
  d    1.9195   0.3695   -0.0081  -0.0010   0.00069 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0013  -0.0003   0.00006 -0.00000    0.00
 sum   3.9901   3.0118    0.0044  -0.0013   0.00058  0.00000     0.82 v+c    0.84
 E_band         1.26498435 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0034  -0.0001  -0.00000  0.00000    -0.40 s      0.16
  p    2.0722   0.7246    0.0047  -0.0009  -0.00022  0.00001     0.02 ns    -0.00
  d   11.9347   2.5905    0.1521  -0.0016  -0.00690  0.00007     0.02 cor    0.16
  f    0.3699   0.0687   -0.0010  -0.0003   0.00006 -0.00000    0.00
 sum  14.5937   3.9358    0.1592  -0.0029  -0.00706  0.00007    -0.36 v+c   -0.20
 E_band         2.16200810 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0035   0.0001  -0.00000 -0.00000     0.60 s     -1.14
  p    1.9753   0.7830    0.0056  -0.0006  -0.00022  0.00001     0.01 ns     0.01
  d   16.7974   3.5852    0.2773   0.0116  -0.00878 -0.00032    -0.13 cor   -1.13
  f    0.3551   0.0657   -0.0011  -0.0003   0.00006 -0.00000    0.00
 sum  19.3470   5.0266    0.2854   0.0108  -0.00895 -0.00032     0.49 v+c   -0.65
 E_band         2.80464319 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0034   0.0014  -0.00000 -0.00000     8.10 s    -14.12
  p    1.9603   0.8148    0.0037   0.0014  -0.00018 -0.00001    -0.03 ns     0.06
  d   21.2541   4.6078    0.3358   0.1400   0.04702 -0.00196    -1.34 cor  -14.06
  f    0.3410   0.0627   -0.0009  -0.0003   0.00006 -0.00000    0.00
 sum  23.7803   6.1068    0.3421   0.1425   0.04689 -0.00197     6.74 v+c   -7.31
 E_band         3.45551465 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2917   9.0000             0.0101           -0.00031
 E_band         4.88407535 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968056378016184     
 <SCF>:   QEL    21.896531120579116     
 <SCF>:   QEL    22.989640875956464     
 <SCF>:   QEL    24.068266390737929     
 <SCF>:   QEL    13.011783664155669     
 <SCF>:   QEL    21.935765847195597     
 <SCF>:   QEL    23.026574352517091     
 <SCF>:   QEL    24.106817404081188     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96806  -0.03194  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89653  -0.10347  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827   0.00000    1  -0.00714   0.00500
       5   721  13  13.01178   0.01178   0.00000    2   0.00714  -0.00500
       6   721  22  21.93577  -0.06423   0.00000    2   0.00714  -0.00500
       7   721  23  23.02657   0.02657   0.00000    2   0.00714  -0.00500
       8   721  24  24.10682   0.10682  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211394

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  1.5288D-05     B =  1.5215D-05
     rms-error for type  2:  V =  1.2997D-05     B =  3.3627D-05
     rms-error for type  3:  V =  1.5409D-05     B =  1.0262D-04
     rms-error for type  4:  V =  2.4855D-05     B =  8.0900D-05
     rms-error for type  5:  V =  2.0326D-05     B =  1.1360D-05
     rms-error for type  6:  V =  2.1061D-05     B =  1.1147D-05
     rms-error for type  7:  V =  9.4150D-06     B =  3.9520D-05
     rms-error for type  8:  V =  7.1176D-06     B =  1.9763D-04
     iter.  69     average:  V =  2.4855D-05     B =  1.9763D-04

     execution time for last iteration        13.680 sec


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


 *******************************************************************************
  69 ERR 0.249E-04 0.198E-03 EF  0.69921 -0.00000 D  30.292 M   0.0101  -0.0003
     ETOT      -3090.30211394    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388227     2     2    core     -
          Al     1  13   2  s  1/2      -6.751611     2     4    core     -
          Al     1  13   2  p  1/2      -3.994696
          Al     1  13   2  p  3/2      -3.962373     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622608     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133230     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689078
          Ti     2  22   2  p  3/2     -31.266078     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370507     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686588
          Ti     2  22   3  p  3/2      -1.638486     6    18    core     -

          V      3  23   1  s  1/2    -392.031549     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111249
          V      3  23   2  p  3/2     -35.590956     6    10    core     -
          V      3  23   3  s  1/2      -3.933649     2    12    core     -
          V      3  23   3  p  1/2      -2.077467
          V      3  23   3  p  3/2      -2.016035     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204760     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050078     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738303
          Cr     4  24   2  p  3/2     -40.104710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489600     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459299
          Cr     4  24   3  p  3/2      -2.382590     6    18    core     -

          Al     5  13   1  s  1/2    -109.410851     2     2    core     -
          Al     5  13   2  s  1/2      -6.768310     2     4    core     -
          Al     5  13   2  p  1/2      -4.011594
          Al     5  13   2  p  3/2      -3.979241     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647167     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159806     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391059     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705553
          Ti     6  22   3  p  3/2      -1.657293     6    18    core     -

          V      7  23   1  s  1/2    -392.054680     2     2    core     -
          V      7  23   2  s  1/2     -43.010601     2     4    core     -
          V      7  23   2  p  1/2     -36.134883
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953404     2    12    core     -
          V      7  23   3  p  1/2      -2.096138
          V      7  23   3  p  3/2      -2.034579     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219535     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063942     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752237
          Cr     8  24   2  p  3/2     -40.118638     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501950     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471058
          Cr     8  24   3  p  3/2      -2.394273     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823337      -345271.659    -0.997
   1   1s1/2  1/2  -1   2    -109.38822026       345271.669     0.997
                                                      0.009    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161825       -23337.714    -1.000
   1   2s1/2  1/2  -1   3      -6.75160372        23337.709     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238107        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237537        -1181.865    -0.333
   1   2p1/2 -1/2   1   5      -3.99469342        -6004.913     0.333
   1   2p3/2  1/2  -2   3      -3.96236967         1180.819     0.334
   1   2p1/2  1/2   1   3      -3.99469912         6005.958    -0.333
   1   2p3/2  3/2  -2   3      -3.96236397         3544.025     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    -355.62260932     -1761355.455    -0.992
   2   1s1/2  1/2  -1   2    -355.62260590      1761355.469     0.992
                                                      0.014    -0.000

   2   2s1/2 -1/2  -1   8     -38.13329886      -154129.481    -0.999
   2   2s1/2  1/2  -1   3     -38.13316177       154130.214     0.999
                                                      0.733    -0.000

   2   2p3/2 -3/2  -2  10     -31.26613270       -25846.382    -0.998
   2   2p3/2 -1/2  -2   3     -31.26609622        -8617.349    -0.333
   2   2p1/2 -1/2   1   5     -31.68906044       -45066.257     0.332
   2   2p3/2  1/2  -2   3     -31.26605974         8613.615     0.333
   2   2p1/2  1/2   1   3     -31.68909622        45069.865    -0.332
   2   2p3/2  3/2  -2   2     -31.26602327        25846.507     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37070520       -21222.734    -1.000
   2   3s1/2  1/2  -1   3      -3.37030865        21222.594     1.000
                                                     -0.140     0.000

   2   3p3/2 -3/2  -2  14      -1.63868080        -2966.713    -1.000
   2   3p3/2 -1/2  -2   4      -1.63855003         -995.734    -0.326
   2   3p1/2 -1/2   1   5      -1.68652395        -5180.823     0.326
   2   3p3/2  1/2  -2   3      -1.63841997          982.221     0.340
   2   3p1/2  1/2   1   3      -1.68665425         5194.372    -0.340
   2   3p3/2  3/2  -2   3      -1.63829061         2966.675     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.603
                                      (S)             0.608
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000276

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03155221     -2023733.284    -0.991
   3   1s1/2  1/2  -1   2    -392.03154613      2023733.395     0.991
                                                      0.110    -0.000

   3   2s1/2 -1/2  -1   7     -42.98728605      -180155.836    -0.998
   3   2s1/2  1/2  -1   3     -42.98649453       180160.182     0.998
                                                      4.346    -0.000

   3   2p3/2 -3/2  -2   9     -35.59126826       -30275.744    -0.998
   3   2p3/2 -1/2  -2   3     -35.59106015       -10102.195    -0.332
   3   2p1/2 -1/2   1   5     -36.11114718       -53003.717     0.331
   3   2p3/2  1/2  -2   3     -35.59085221        10081.915     0.334
   3   2p1/2  1/2   1   3     -36.11135082        53023.252    -0.333
   3   2p3/2  3/2  -2   3     -35.59064443        30276.480     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.93467767       -25389.338    -1.000
   3   3s1/2  1/2  -1   3      -3.93262051        25387.981     1.000
                                                     -1.357     0.000

   3   3p3/2 -3/2  -2  14      -2.01704145        -3599.538    -1.000
   3   3p3/2 -1/2  -2   4      -2.01635561        -1234.536    -0.304
   3   3p1/2 -1/2   1   5      -2.07714565        -6287.476     0.303
   3   3p3/2  1/2  -2   4      -2.01568494         1168.215     0.362
   3   3p1/2  1/2   1   4      -2.07781833         6354.109    -0.362
   3   3p3/2  3/2  -2   3      -2.01502848         3599.219     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.082
                                      (S)             3.099
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000601

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20476818     -2312159.402    -0.990
   4   1s1/2  1/2  -1   2    -430.20475252      2312159.719     0.990
                                                      0.318    -0.000

   4   2s1/2 -1/2  -1   7     -48.05101971      -209103.930    -0.998
   4   2s1/2  1/2  -1   3     -48.04913671       209114.385     0.998
                                                     10.454    -0.000

   4   2p3/2 -3/2  -2   9     -40.10544858       -35185.652    -0.998
   4   2p3/2 -1/2  -2   3     -40.10495542       -11751.850    -0.331
   4   2p1/2 -1/2   1   5     -40.73806269       -61860.991     0.330
   4   2p3/2  1/2  -2   3     -40.10446301        11705.997     0.335
   4   2p1/2  1/2   1   3     -40.73854426        61905.053    -0.334
   4   2p3/2  3/2  -2   3     -40.10397134        35187.417     0.998
                                                     -0.027    -0.000

   4   3s1/2 -1/2  -1  11      -4.49181343       -29942.307    -1.000
   4   3s1/2  1/2  -1   3      -4.48738705        29937.804     1.000
                                                     -4.503     0.000

   4   3p3/2 -3/2  -2  14      -2.38474242        -4284.969    -1.000
   4   3p3/2 -1/2  -2   4      -2.38325291        -1501.424    -0.282
   4   3p1/2 -1/2   1   5      -2.45863370        -7488.634     0.282
   4   3p3/2  1/2  -2   4      -2.38182028         1365.971     0.382
   4   3p1/2  1/2   1   4      -2.46007282         7625.101    -0.382
   4   3p3/2  3/2  -2   3      -2.38043848         4283.954     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.241
                                      (S)             6.269
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000514

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084878      -345275.145    -0.997
   5   1s1/2  1/2  -1   2    -109.41085316       345275.156     0.997
                                                      0.011    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830901       -23350.198    -1.000
   5   2s1/2  1/2  -1   2      -6.76831144        23350.211     1.000
                                                      0.013    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924011        -3547.013    -1.000
   5   2p3/2 -1/2  -2   4      -3.97924088        -1182.267    -0.333
   5   2p1/2 -1/2   1   6      -4.01159473        -6010.522     0.333
   5   2p3/2  1/2  -2   3      -3.97924165         1182.409     0.333
   5   2p1/2  1/2   1   3      -4.01159395         6010.378    -0.333
   5   2p3/2  3/2  -2   2      -3.97924242         3547.016     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    -355.64717021     -1761353.800    -0.992
   6   1s1/2  1/2  -1   2    -355.64716285      1761353.833     0.992
                                                      0.033    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981598      -154128.747    -0.999
   6   2s1/2  1/2  -1   2     -38.15979550       154128.823     0.999
                                                      0.076    -0.000

   6   2p3/2 -3/2  -2  10     -31.29245180       -25845.903    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244537        -8615.633    -0.333
   6   2p1/2 -1/2   1   5     -31.71542863       -45066.781     0.332
   6   2p3/2  1/2  -2   3     -31.29243895         8614.974     0.333
   6   2p1/2  1/2   1   3     -31.71543500        45067.429    -0.332
   6   2p3/2  3/2  -2   2     -31.29243252        25845.915     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39109300       -21256.157    -1.000
   6   3s1/2  1/2  -1   3      -3.39102516        21256.209     1.000
                                                      0.052    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732888        -2974.424    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730462         -992.737    -0.332
   6   3p1/2 -1/2   1   5      -1.70554111        -5199.623     0.332
   6   3p3/2  1/2  -2   3      -1.65728038          990.224     0.335
   6   3p1/2  1/2   1   3      -1.70556523         5202.114    -0.334
   6   3p3/2  3/2  -2   3      -1.65725617         2974.445     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.160
                                      (S)             0.161
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000143

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05468218     -2023733.623    -0.991
   7   1s1/2  1/2  -1   2    -392.05467758      2023733.605     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.01044831      -180158.960    -0.998
   7   2s1/2  1/2  -1   3     -43.01075428       180157.247     0.998
                                                     -1.713     0.000

   7   2p3/2 -3/2  -2   9     -35.61447436       -30276.130    -0.998
   7   2p3/2 -1/2  -2   3     -35.61455380       -10088.123    -0.333
   7   2p1/2 -1/2   1   5     -36.13492208       -53016.989     0.332
   7   2p3/2  1/2  -2   3     -35.61463327        10095.872     0.332
   7   2p1/2  1/2   1   3     -36.13484433        53009.535    -0.331
   7   2p3/2  3/2  -2   3     -35.61471275        30275.839     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95301083       -25413.640    -1.000
   7   3s1/2  1/2  -1   3      -3.95379659        25414.234     1.000
                                                      0.594    -0.000

   7   3p3/2 -3/2  -2  14      -2.03419657        -3605.467    -1.000
   7   3p3/2 -1/2  -2   4      -2.03444923        -1189.492    -0.344
   7   3p1/2 -1/2   1   5      -2.09626756        -6345.281     0.344
   7   3p3/2  1/2  -2   3      -2.03470398         1214.657     0.322
   7   3p1/2  1/2   1   3      -2.09601190         6319.971    -0.322
   7   3p3/2  3/2  -2   3      -2.03496087         3605.615     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.131
                                      (S)            -1.137
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000152

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21952518     -2312162.603    -0.990
   8   1s1/2  1/2  -1   2    -430.21954568      2312161.909     0.990
                                                     -0.694     0.000

   8   2s1/2 -1/2  -1   7     -48.06180930      -209122.273    -0.998
   8   2s1/2  1/2  -1   3     -48.06607397       209098.527     0.998
                                                    -23.746     0.000

   8   2p3/2 -3/2  -2   9     -40.11696775       -35188.855    -0.998
   8   2p3/2 -1/2  -2   4     -40.11807743       -11677.507    -0.337
   8   2p1/2 -1/2   1   5     -40.75278559       -61933.062     0.336
   8   2p3/2  1/2  -2   3     -40.11919092        11781.196     0.328
   8   2p1/2  1/2   1   3     -40.75169676        61833.445    -0.327
   8   2p3/2  3/2  -2   3     -40.12030824        35184.844     0.998
                                                      0.061     0.000

   8   3s1/2 -1/2  -1  11      -4.49695043       -29947.829    -1.000
   8   3s1/2  1/2  -1   3      -4.50694973        29958.171     1.000
                                                     10.342    -0.000

   8   3p3/2 -3/2  -2  14      -2.38941430        -4286.759    -1.000
   8   3p3/2 -1/2  -2   4      -2.39239086        -1303.668    -0.438
   8   3p1/2 -1/2   1   5      -2.47294697        -7695.079     0.438
   8   3p3/2  1/2  -2   4      -2.39560680         1611.005     0.214
   8   3p1/2  1/2   1   4      -2.46971613         7385.404    -0.214
   8   3p3/2  3/2  -2   3      -2.39913111         4289.099     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -14.036
                                      (S)           -14.098
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000941


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324689540
                  INT       -0.0324689540     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001068697
                  INT       -0.0001068697     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000026698
                  INT        0.0000026698     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241226779
                  INT       -0.0241226779     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003335781
                  INT       -0.0003335781     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000632840
                  INT       -0.0000632840     RAT   1.0000000000
 IT   3  charge   DNS        0.0010661294
                  INT        0.0010661294     RAT   1.0000000000
 IT   3  spin     DNS       -0.0021722060
                  INT       -0.0021722060     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000422702
                  INT        0.0000422702     RAT   1.0000000000
 IT   4  charge   DNS        0.0151923360
                  INT        0.0151923360     RAT   1.0000000000
 IT   4  spin     DNS       -0.0023911313
                  INT       -0.0023911313     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000067819
                  INT       -0.0000067819     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329310604
                  INT       -0.0329310604     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001232928
                  INT       -0.0001232928     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000195
                  INT       -0.0000000195     RAT   1.0000000001
 IT   6  charge   DNS       -0.0499930864
                  INT       -0.0499930864     RAT   1.0000000000
 IT   6  spin     DNS       -0.0005449321
                  INT       -0.0005449321     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000118078
                  INT        0.0000118078     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435876469
                  INT       -0.0435876469     RAT   1.0000000000
 IT   7  spin     DNS        0.0000329102
                  INT        0.0000329102     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000454521
                  INT       -0.0000454521     RAT   1.0000000000
 IT   8  charge   DNS       -0.0276402920
                  INT       -0.0276402920     RAT   1.0000000000
 IT   8  spin     DNS        0.0036496372
                  INT        0.0036496372     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002244738
                  INT       -0.0002244738     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999965625
 <SCF>:     TOTDOSEF    30.2918332779  TOTDOSEFX   30.2918332779

 <CHRDNS>:  TOTNOS       8.9999965625  DQ          -0.0000034375
 <CHRDNS>:  TOTDOS      30.2918332779  TOTDOSX     30.2918332779


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000344 els.
 E_F CORRECTION      0.00000011
 NEW FERMI ENERGY    0.69921290


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0008  -0.0004  -0.00000  0.00000    -1.10 s      0.00
  p    1.5612   1.5347    0.0090  -0.0006   0.00033 -0.00001    -0.00 ns     0.00
  d    1.4776   0.3218    0.0183   0.0006  -0.00091 -0.00001    -0.01 cor    0.00
  f    0.3699   0.0596    0.0040   0.0004  -0.00021  0.00001   -0.01
 sum   3.5369   2.9681    0.0321  -0.0000  -0.00079 -0.00001    -1.11 v+c   -1.11
 E_band         1.28635069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1657   0.5636    0.0003  -0.0003  -0.00000  0.00000    -1.52 s      0.61
  p    2.6630   0.6619   -0.0138  -0.0003   0.00009 -0.00003    -0.03 ns    -0.00
  d   17.3220   2.6044   -0.4210  -0.0063   0.01989 -0.00024    -0.03 cor    0.60
  f    0.3788   0.0666    0.0038   0.0004  -0.00015  0.00001   -0.01
 sum  20.5296   3.8965   -0.4307  -0.0065   0.01983 -0.00026    -1.58 v+c   -0.98
 E_band         2.21884768 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0005  -0.0006  -0.00000  0.00000    -3.27 s      3.10
  p    2.4769   0.7278   -0.0076  -0.0009   0.00016 -0.00002    -0.01 ns    -0.02
  d   17.7975   3.5920   -0.2224  -0.0314   0.00743  0.00045     0.23 cor    3.08
  f    0.3654   0.0633    0.0037   0.0004  -0.00016  0.00001   -0.01
 sum  20.8004   4.9896   -0.2258  -0.0325   0.00743  0.00044    -3.06 v+c    0.02
 E_band         2.86842862 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1602   0.6398    0.0006  -0.0009  -0.00000  0.00000    -5.12 s      6.27
  p    2.4099   0.7692   -0.0047  -0.0013   0.00018 -0.00002    -0.00 ns    -0.03
  d   16.2527   4.5988    0.1587  -0.0621  -0.01391  0.00054     0.46 cor    6.24
  f    0.3523   0.0605    0.0036   0.0003  -0.00016  0.00001   -0.01
 sum  19.1750   6.0683    0.1582  -0.0639  -0.01389  0.00054    -4.66 v+c    1.58
 E_band         3.50214599 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0039   0.0002  -0.00000 -0.00000     0.80 s      0.02
  p    1.4925   1.5392    0.0098  -0.0002  -0.00017  0.00001     0.00 ns    -0.00
  d    1.9195   0.3695   -0.0081  -0.0010   0.00069 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0013  -0.0003   0.00006 -0.00000    0.00
 sum   3.9901   3.0118    0.0044  -0.0013   0.00057  0.00000     0.82 v+c    0.84
 E_band         1.26498445 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0034  -0.0001  -0.00000  0.00000    -0.40 s      0.16
  p    2.0722   0.7246    0.0047  -0.0009  -0.00022  0.00001     0.02 ns    -0.00
  d   11.9347   2.5905    0.1519  -0.0016  -0.00689  0.00007     0.02 cor    0.16
  f    0.3699   0.0687   -0.0010  -0.0003   0.00006 -0.00000    0.00
 sum  14.5937   3.9358    0.1589  -0.0029  -0.00705  0.00007    -0.36 v+c   -0.20
 E_band         2.16200808 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0035   0.0001  -0.00000 -0.00000     0.60 s     -1.14
  p    1.9753   0.7830    0.0056  -0.0006  -0.00022  0.00001     0.01 ns     0.01
  d   16.7974   3.5852    0.2769   0.0116  -0.00877 -0.00032    -0.13 cor   -1.13
  f    0.3551   0.0657   -0.0011  -0.0003   0.00006 -0.00000    0.00
 sum  19.3470   5.0266    0.2849   0.0108  -0.00894 -0.00031     0.49 v+c   -0.65
 E_band         2.80464324 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0034   0.0014  -0.00000 -0.00000     8.09 s    -14.10
  p    1.9603   0.8148    0.0037   0.0014  -0.00018 -0.00001    -0.03 ns     0.06
  d   21.2542   4.6078    0.3353   0.1398   0.04696 -0.00196    -1.34 cor  -14.04
  f    0.3410   0.0627   -0.0009  -0.0003   0.00006 -0.00000    0.00
 sum  23.7804   6.1068    0.3415   0.1423   0.04683 -0.00197     6.73 v+c   -7.30
 E_band         3.45551299 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2918   9.0000             0.0101           -0.00031
 E_band         4.88407608 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968057536661576     
 <SCF>:   QEL    21.896533703576772     
 <SCF>:   QEL    22.989642024457375     
 <SCF>:   QEL    24.068267966160565     
 <SCF>:   QEL    13.011782903057746     
 <SCF>:   QEL    21.935765366766745     
 <SCF>:   QEL    23.026574005502230     
 <SCF>:   QEL    24.106812869570582     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96806  -0.03194  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89653  -0.10347   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827   0.00000    1  -0.00714   0.00500
       5   721  13  13.01178   0.01178  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93577  -0.06423   0.00000    2   0.00714  -0.00500
       7   721  23  23.02657   0.02657  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10681   0.10681   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211394

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  1.5451D-05     B =  1.4366D-05
     rms-error for type  2:  V =  2.7055D-05     B =  3.1661D-05
     rms-error for type  3:  V =  1.3925D-05     B =  1.0085D-04
     rms-error for type  4:  V =  2.0904D-05     B =  8.3059D-05
     rms-error for type  5:  V =  2.1515D-05     B =  1.1762D-05
     rms-error for type  6:  V =  2.9562D-05     B =  1.1342D-05
     rms-error for type  7:  V =  3.7845D-06     B =  3.8137D-05
     rms-error for type  8:  V =  4.9592D-05     B =  1.9535D-04
     iter.  70     average:  V =  4.9592D-05     B =  1.9535D-04

     execution time for last iteration        13.759 sec


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


 *******************************************************************************
  70 ERR 0.496E-04 0.195E-03 EF  0.69921  0.00000 D  30.292 M   0.0101  -0.0003
     ETOT      -3090.30211394    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388227     2     2    core     -
          Al     1  13   2  s  1/2      -6.751611     2     4    core     -
          Al     1  13   2  p  1/2      -3.994696
          Al     1  13   2  p  3/2      -3.962373     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622608     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133230     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689078
          Ti     2  22   2  p  3/2     -31.266078     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370507     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686588
          Ti     2  22   3  p  3/2      -1.638486     6    18    core     -

          V      3  23   1  s  1/2    -392.031550     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111249
          V      3  23   2  p  3/2     -35.590957     6    10    core     -
          V      3  23   3  s  1/2      -3.933649     2    12    core     -
          V      3  23   3  p  1/2      -2.077467
          V      3  23   3  p  3/2      -2.016035     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204762     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050079     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738304
          Cr     4  24   2  p  3/2     -40.104711     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489600     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459299
          Cr     4  24   3  p  3/2      -2.382591     6    18    core     -

          Al     5  13   1  s  1/2    -109.410851     2     2    core     -
          Al     5  13   2  s  1/2      -6.768310     2     4    core     -
          Al     5  13   2  p  1/2      -4.011594
          Al     5  13   2  p  3/2      -3.979241     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647167     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159806     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391059     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705553
          Ti     6  22   3  p  3/2      -1.657293     6    18    core     -

          V      7  23   1  s  1/2    -392.054681     2     2    core     -
          V      7  23   2  s  1/2     -43.010602     2     4    core     -
          V      7  23   2  p  1/2     -36.134884
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953404     2    12    core     -
          V      7  23   3  p  1/2      -2.096138
          V      7  23   3  p  3/2      -2.034579     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219538     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063943     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752239
          Cr     8  24   2  p  3/2     -40.118640     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501951     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471058
          Cr     8  24   3  p  3/2      -2.394273     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823349      -345271.660    -0.997
   1   1s1/2  1/2  -1   2    -109.38822044       345271.669     0.997
                                                      0.009    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161826       -23337.714    -1.000
   1   2s1/2  1/2  -1   3      -6.75160380        23337.709     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238109        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237541        -1181.863    -0.333
   1   2p1/2 -1/2   1   5      -3.99469348        -6004.916     0.333
   1   2p3/2  1/2  -2   3      -3.96236973         1180.821     0.334
   1   2p1/2  1/2   1   3      -3.99469916         6005.956    -0.333
   1   2p3/2  3/2  -2   3      -3.96236405         3544.025     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    -355.62260983     -1761355.456    -0.992
   2   1s1/2  1/2  -1   2    -355.62260642      1761355.470     0.992
                                                      0.014    -0.000

   2   2s1/2 -1/2  -1   8     -38.13329869      -154129.483    -0.999
   2   2s1/2  1/2  -1   3     -38.13316202       154130.214     0.999
                                                      0.731    -0.000

   2   2p3/2 -3/2  -2  10     -31.26613263       -25846.383    -0.998
   2   2p3/2 -1/2  -2   3     -31.26609626        -8617.344    -0.333
   2   2p1/2 -1/2   1   5     -31.68906059       -45066.262     0.332
   2   2p3/2  1/2  -2   3     -31.26605989         8613.621     0.333
   2   2p1/2  1/2   1   3     -31.68909627        45069.859    -0.332
   2   2p3/2  3/2  -2   2     -31.26602353        25846.507     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37070441       -21222.733    -1.000
   2   3s1/2  1/2  -1   3      -3.37030906        21222.594     1.000
                                                     -0.139     0.000

   2   3p3/2 -3/2  -2  14      -1.63868002        -2966.713    -1.000
   2   3p3/2 -1/2  -2   4      -1.63854965         -995.713    -0.326
   2   3p1/2 -1/2   1   5      -1.68652396        -5180.845     0.326
   2   3p3/2  1/2  -2   3      -1.63841999          982.241     0.340
   2   3p1/2  1/2   1   3      -1.68665387         5194.352    -0.340
   2   3p3/2  3/2  -2   3      -1.63829102         2966.675     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.601
                                      (S)             0.606
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000275

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03155311     -2023733.285    -0.991
   3   1s1/2  1/2  -1   2    -392.03154706      2023733.395     0.991
                                                      0.110    -0.000

   3   2s1/2 -1/2  -1   7     -42.98728532      -180155.843    -0.998
   3   2s1/2  1/2  -1   3     -42.98649607       180160.176     0.998
                                                      4.334    -0.000

   3   2p3/2 -3/2  -2   9     -35.59126782       -30275.746    -0.998
   3   2p3/2 -1/2  -2   3     -35.59106032       -10102.166    -0.332
   3   2p1/2 -1/2   1   5     -36.11114794       -53003.746     0.331
   3   2p3/2  1/2  -2   3     -35.59085297        10081.944     0.334
   3   2p1/2  1/2   1   3     -36.11135099        53023.224    -0.333
   3   2p3/2  3/2  -2   3     -35.59064579        30276.479     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.93467474       -25389.336    -1.000
   3   3s1/2  1/2  -1   3      -3.93262351        25387.983     1.000
                                                     -1.353     0.000

   3   3p3/2 -3/2  -2  14      -2.01703858        -3599.538    -1.000
   3   3p3/2 -1/2  -2   4      -2.01635476        -1234.431    -0.304
   3   3p1/2 -1/2   1   5      -2.07714657        -6287.581     0.304
   3   3p3/2  1/2  -2   4      -2.01568602         1168.302     0.362
   3   3p1/2  1/2   1   4      -2.07781732         6354.022    -0.362
   3   3p3/2  3/2  -2   3      -2.01503142         3599.219     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.073
                                      (S)             3.090
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000599

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20477004     -2312159.404    -0.990
   4   1s1/2  1/2  -1   2    -430.20475443      2312159.720     0.990
                                                      0.317    -0.000

   4   2s1/2 -1/2  -1   7     -48.05101733      -209103.951    -0.998
   4   2s1/2  1/2  -1   3     -48.04914082       209114.369     0.998
                                                     10.418    -0.000

   4   2p3/2 -3/2  -2   9     -40.10544702       -35185.656    -0.998
   4   2p3/2 -1/2  -2   3     -40.10495556       -11751.771    -0.331
   4   2p1/2 -1/2   1   5     -40.73806451       -61861.068     0.330
   4   2p3/2  1/2  -2   3     -40.10446485        11706.075     0.335
   4   2p1/2  1/2   1   3     -40.73854442        61904.979    -0.334
   4   2p3/2  3/2  -2   3     -40.10397487        35187.415     0.998
                                                     -0.027    -0.000

   4   3s1/2 -1/2  -1  11      -4.49180590       -29942.300    -1.000
   4   3s1/2  1/2  -1   3      -4.48739480        29937.813     1.000
                                                     -4.488     0.000

   4   3p3/2 -3/2  -2  14      -2.38473508        -4284.968    -1.000
   4   3p3/2 -1/2  -2   4      -2.38325091        -1501.152    -0.282
   4   3p1/2 -1/2   1   5      -2.45863591        -7488.909     0.282
   4   3p3/2  1/2  -2   4      -2.38182321         1366.168     0.382
   4   3p1/2  1/2   1   4      -2.46007007         7624.903    -0.381
   4   3p3/2  3/2  -2   3      -2.38044602         4283.956     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.219
                                      (S)             6.247
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000512

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084885      -345275.145    -0.997
   5   1s1/2  1/2  -1   2    -109.41085322       345275.156     0.997
                                                      0.011    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830906       -23350.198    -1.000
   5   2s1/2  1/2  -1   2      -6.76831149        23350.211     1.000
                                                      0.013    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924015        -3547.013    -1.000
   5   2p3/2 -1/2  -2   4      -3.97924092        -1182.267    -0.333
   5   2p1/2 -1/2   1   6      -4.01159477        -6010.522     0.333
   5   2p3/2  1/2  -2   3      -3.97924169         1182.409     0.333
   5   2p1/2  1/2   1   3      -4.01159399         6010.377    -0.333
   5   2p3/2  3/2  -2   2      -3.97924246         3547.016     1.000
                                                     -0.000     0.000

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


          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    -355.64717086     -1761353.801    -0.992
   6   1s1/2  1/2  -1   2    -355.64716352      1761353.834     0.992
                                                      0.033    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981608      -154128.749    -0.999
   6   2s1/2  1/2  -1   2     -38.15979577       154128.824     0.999
                                                      0.075    -0.000

   6   2p3/2 -3/2  -2  10     -31.29245196       -25845.904    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244559        -8615.630    -0.333
   6   2p1/2 -1/2   1   5     -31.71542890       -45066.784     0.332
   6   2p3/2  1/2  -2   3     -31.29243921         8614.976     0.333
   6   2p1/2  1/2   1   3     -31.71543522        45067.426    -0.332
   6   2p3/2  3/2  -2   2     -31.29243284        25845.915     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39109275       -21256.157    -1.000
   6   3s1/2  1/2  -1   3      -3.39102546        21256.209     1.000
                                                      0.052    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732863        -2974.424    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730455         -992.728    -0.332
   6   3p1/2 -1/2   1   5      -1.70554124        -5199.633     0.332
   6   3p3/2  1/2  -2   3      -1.65728051          990.234     0.335
   6   3p1/2  1/2   1   3      -1.70556517         5202.104    -0.334
   6   3p3/2  3/2  -2   3      -1.65725648         2974.445     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000142

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05468310     -2023733.623    -0.991
   7   1s1/2  1/2  -1   2    -392.05467851      2023733.606     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.01044911      -180158.959    -0.998
   7   2s1/2  1/2  -1   3     -43.01075426       180157.250     0.998
                                                     -1.709     0.000

   7   2p3/2 -3/2  -2   9     -35.61447513       -30276.129    -0.998
   7   2p3/2 -1/2  -2   3     -35.61455436       -10088.134    -0.333
   7   2p1/2 -1/2   1   5     -36.13492243       -53016.979     0.332
   7   2p3/2  1/2  -2   3     -35.61463361        10095.861     0.332
   7   2p1/2  1/2   1   3     -36.13484489        53009.546    -0.331
   7   2p3/2  3/2  -2   3     -35.61471288        30275.839     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95301199       -25413.641    -1.000
   7   3s1/2  1/2  -1   3      -3.95379563        25414.234     1.000
                                                      0.593    -0.000

   7   3p3/2 -3/2  -2  14      -2.03419769        -3605.467    -1.000
   7   3p3/2 -1/2  -2   4      -2.03444968        -1189.525    -0.344
   7   3p1/2 -1/2   1   5      -2.09626730        -6345.248     0.344
   7   3p3/2  1/2  -2   3      -2.03470375         1214.622     0.322
   7   3p1/2  1/2   1   3      -2.09601233         6320.006    -0.322
   7   3p3/2  3/2  -2   3      -2.03495994         3605.615     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.128
                                      (S)            -1.134
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000152

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21952773     -2312162.603    -0.990
   8   1s1/2  1/2  -1   2    -430.21954816      2312161.912     0.990
                                                     -0.691     0.000

   8   2s1/2 -1/2  -1   7     -48.06181889      -209122.231    -0.998
   8   2s1/2  1/2  -1   3     -48.06606757       209098.573     0.998
                                                    -23.657     0.000

   8   2p3/2 -3/2  -2   9     -40.11697572       -35188.847    -0.998
   8   2p3/2 -1/2  -2   4     -40.11808126       -11677.699    -0.337
   8   2p1/2 -1/2   1   5     -40.75278524       -61932.879     0.336
   8   2p3/2  1/2  -2   3     -40.11919056        11780.998     0.328
   8   2p1/2  1/2   1   3     -40.75170049        61833.635    -0.327
   8   2p3/2  3/2  -2   3     -40.12030368        35184.852     0.998
                                                      0.060     0.000

   8   3s1/2 -1/2  -1  11      -4.49696983       -29947.850    -1.000
   8   3s1/2  1/2  -1   3      -4.50693167        29958.154     1.000
                                                     10.303    -0.000

   8   3p3/2 -3/2  -2  14      -2.38943312        -4286.764    -1.000
   8   3p3/2 -1/2  -2   4      -2.39239946        -1304.043    -0.438
   8   3p1/2 -1/2   1   5      -2.47293960        -7694.701     0.438
   8   3p3/2  1/2  -2   4      -2.39560353         1610.215     0.214
   8   3p1/2  1/2   1   4      -2.46972068         7386.200    -0.214
   8   3p3/2  3/2  -2   3      -2.39911354         4289.095     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -13.984
                                      (S)           -14.045
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000937


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324690437
                  INT       -0.0324690437     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001064762
                  INT       -0.0001064762     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000026601
                  INT        0.0000026601     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241219698
                  INT       -0.0241219698     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003323632
                  INT       -0.0003323632     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000630459
                  INT       -0.0000630459     RAT   1.0000000000
 IT   3  charge   DNS        0.0010663106
                  INT        0.0010663106     RAT   1.0000000000
 IT   3  spin     DNS       -0.0021646110
                  INT       -0.0021646110     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000421371
                  INT        0.0000421371     RAT   1.0000000000
 IT   4  charge   DNS        0.0151924536
                  INT        0.0151924536     RAT   1.0000000000
 IT   4  spin     DNS       -0.0023825303
                  INT       -0.0023825303     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000067545
                  INT       -0.0000067545     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329310713
                  INT       -0.0329310713     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001228457
                  INT       -0.0001228457     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000197
                  INT       -0.0000000197     RAT   1.0000000012
 IT   6  charge   DNS       -0.0499931416
                  INT       -0.0499931416     RAT   1.0000000000
 IT   6  spin     DNS       -0.0005429444
                  INT       -0.0005429444     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000117720
                  INT        0.0000117720     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435879428
                  INT       -0.0435879428     RAT   1.0000000000
 IT   7  spin     DNS        0.0000330229
                  INT        0.0000330229     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000452927
                  INT       -0.0000452927     RAT   1.0000000000
 IT   8  charge   DNS       -0.0276413496
                  INT       -0.0276413496     RAT   1.0000000000
 IT   8  spin     DNS        0.0036363711
                  INT        0.0036363711     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002236552
                  INT       -0.0002236552     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000011299
 <SCF>:     TOTDOSEF    30.2917523710  TOTDOSEFX   30.2917523710

 <CHRDNS>:  TOTNOS       9.0000011299  DQ           0.0000011299
 <CHRDNS>:  TOTDOS      30.2917523710  TOTDOSX     30.2917523710


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000113 els.
 E_F CORRECTION     -0.00000004
 NEW FERMI ENERGY    0.69921286


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0008  -0.0004  -0.00000  0.00000    -1.10 s      0.00
  p    1.5612   1.5347    0.0090  -0.0006   0.00033 -0.00001    -0.00 ns     0.00
  d    1.4775   0.3218    0.0182   0.0006  -0.00091 -0.00001    -0.01 cor    0.00
  f    0.3699   0.0596    0.0039   0.0004  -0.00021  0.00001   -0.01
 sum   3.5369   2.9681    0.0320  -0.0000  -0.00079 -0.00001    -1.11 v+c   -1.10
 E_band         1.28635045 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1657   0.5636    0.0003  -0.0003  -0.00000  0.00000    -1.51 s      0.61
  p    2.6630   0.6619   -0.0138  -0.0003   0.00009 -0.00003    -0.03 ns    -0.00
  d   17.3219   2.6044   -0.4195  -0.0062   0.01982 -0.00024    -0.03 cor    0.60
  f    0.3788   0.0666    0.0038   0.0004  -0.00015  0.00001   -0.01
 sum  20.5295   3.8965   -0.4291  -0.0065   0.01976 -0.00026    -1.58 v+c   -0.98
 E_band         2.21884738 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0005  -0.0006  -0.00000  0.00000    -3.26 s      3.09
  p    2.4768   0.7278   -0.0075  -0.0009   0.00016 -0.00002    -0.01 ns    -0.02
  d   17.7974   3.5920   -0.2216  -0.0313   0.00739  0.00045     0.23 cor    3.07
  f    0.3654   0.0633    0.0037   0.0004  -0.00016  0.00001   -0.01
 sum  20.8003   4.9896   -0.2249  -0.0324   0.00739  0.00044    -3.05 v+c    0.02
 E_band         2.86842818 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0006  -0.0009  -0.00000  0.00000    -5.10 s      6.25
  p    2.4098   0.7692   -0.0046  -0.0013   0.00018 -0.00002    -0.00 ns    -0.03
  d   16.2527   4.5988    0.1581  -0.0619  -0.01387  0.00054     0.46 cor    6.22
  f    0.3523   0.0605    0.0036   0.0003  -0.00016  0.00001   -0.01
 sum  19.1749   6.0683    0.1576  -0.0637  -0.01384  0.00053    -4.64 v+c    1.58
 E_band         3.50214594 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0039   0.0002  -0.00000 -0.00000     0.80 s      0.02
  p    1.4925   1.5392    0.0097  -0.0002  -0.00017  0.00001     0.00 ns    -0.00
  d    1.9194   0.3695   -0.0080  -0.0010   0.00069 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0013  -0.0003   0.00006 -0.00000    0.00
 sum   3.9901   3.0118    0.0043  -0.0013   0.00057  0.00000     0.81 v+c    0.84
 E_band         1.26498429 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0034  -0.0001  -0.00000  0.00000    -0.40 s      0.16
  p    2.0722   0.7246    0.0047  -0.0009  -0.00022  0.00001     0.02 ns    -0.00
  d   11.9347   2.5905    0.1514  -0.0015  -0.00686  0.00007     0.02 cor    0.16
  f    0.3699   0.0687   -0.0010  -0.0003   0.00006 -0.00000    0.00
 sum  14.5937   3.9358    0.1584  -0.0029  -0.00702  0.00007    -0.36 v+c   -0.20
 E_band         2.16200771 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0035   0.0001  -0.00000 -0.00000     0.60 s     -1.13
  p    1.9753   0.7830    0.0056  -0.0006  -0.00022  0.00001     0.01 ns     0.01
  d   16.7974   3.5852    0.2759   0.0115  -0.00874 -0.00032    -0.13 cor   -1.13
  f    0.3551   0.0657   -0.0011  -0.0003   0.00006 -0.00000    0.00
 sum  19.3469   5.0266    0.2840   0.0107  -0.00891 -0.00031     0.48 v+c   -0.64
 E_band         2.80464275 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0034   0.0014  -0.00000 -0.00000     8.06 s    -14.04
  p    1.9603   0.8148    0.0037   0.0014  -0.00018 -0.00001    -0.03 ns     0.06
  d   21.2544   4.6078    0.3341   0.1392   0.04678 -0.00195    -1.33 cor  -13.98
  f    0.3410   0.0627   -0.0009  -0.0003   0.00006 -0.00000    0.00
 sum  23.7806   6.1068    0.3403   0.1417   0.04665 -0.00196     6.71 v+c   -7.28
 E_band         3.45551578 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2918   9.0000             0.0100           -0.00031
 E_band         4.88407619 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968057356301575     
 <SCF>:   QEL    21.896533031157990     
 <SCF>:   QEL    22.989641578869378     
 <SCF>:   QEL    24.068267565124067     
 <SCF>:   QEL    13.011782689585781     
 <SCF>:   QEL    21.935765021092326     
 <SCF>:   QEL    23.026573738365400     
 <SCF>:   QEL    24.106815354564596     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96806  -0.03194   0.00000    1  -0.00714   0.00500
       2   721  22  21.89653  -0.10347  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827   0.00000    1  -0.00714   0.00500
       5   721  13  13.01178   0.01178  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93577  -0.06423  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02657   0.02657  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10682   0.10682  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211394

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  1.3333D-05     B =  1.4705D-05
     rms-error for type  2:  V =  2.1982D-05     B =  3.2355D-05
     rms-error for type  3:  V =  1.3232D-05     B =  1.0226D-04
     rms-error for type  4:  V =  2.3429D-05     B =  8.2545D-05
     rms-error for type  5:  V =  1.8109D-05     B =  1.1613D-05
     rms-error for type  6:  V =  2.3066D-05     B =  1.1004D-05
     rms-error for type  7:  V =  3.8666D-06     B =  3.8454D-05
     rms-error for type  8:  V =  2.7724D-05     B =  1.9451D-04
     iter.  71     average:  V =  2.7724D-05     B =  1.9451D-04

     execution time for last iteration        13.690 sec


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


 *******************************************************************************
  71 ERR 0.277E-04 0.195E-03 EF  0.69921 -0.00000 D  30.292 M   0.0100  -0.0003
     ETOT      -3090.30211394    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388227     2     2    core     -
          Al     1  13   2  s  1/2      -6.751611     2     4    core     -
          Al     1  13   2  p  1/2      -3.994697
          Al     1  13   2  p  3/2      -3.962373     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622604     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133228     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689076
          Ti     2  22   2  p  3/2     -31.266075     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370506     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686587
          Ti     2  22   3  p  3/2      -1.638485     6    18    core     -

          V      3  23   1  s  1/2    -392.031547     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111248
          V      3  23   2  p  3/2     -35.590955     6    10    core     -
          V      3  23   3  s  1/2      -3.933649     2    12    core     -
          V      3  23   3  p  1/2      -2.077467
          V      3  23   3  p  3/2      -2.016035     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204758     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050078     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738302
          Cr     4  24   2  p  3/2     -40.104709     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489601     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459300
          Cr     4  24   3  p  3/2      -2.382591     6    18    core     -

          Al     5  13   1  s  1/2    -109.410851     2     2    core     -
          Al     5  13   2  s  1/2      -6.768310     2     4    core     -
          Al     5  13   2  p  1/2      -4.011594
          Al     5  13   2  p  3/2      -3.979241     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647166     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159805     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391059     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705553
          Ti     6  22   3  p  3/2      -1.657293     6    18    core     -

          V      7  23   1  s  1/2    -392.054679     2     2    core     -
          V      7  23   2  s  1/2     -43.010601     2     4    core     -
          V      7  23   2  p  1/2     -36.134883
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953404     2    12    core     -
          V      7  23   3  p  1/2      -2.096138
          V      7  23   3  p  3/2      -2.034579     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219538     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063946     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752241
          Cr     8  24   2  p  3/2     -40.118642     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501953     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471061
          Cr     8  24   3  p  3/2      -2.394276     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823339      -345271.660    -0.997
   1   1s1/2  1/2  -1   2    -109.38822057       345271.669     0.997
                                                      0.009    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161845       -23337.713    -1.000
   1   2s1/2  1/2  -1   3      -6.75160425        23337.708     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238121        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237564        -1181.853    -0.333
   1   2p1/2 -1/2   1   5      -3.99469382        -6004.925     0.333
   1   2p3/2  1/2  -2   3      -3.96237007         1180.831     0.334
   1   2p1/2  1/2   1   3      -3.99469939         6005.946    -0.333
   1   2p3/2  3/2  -2   3      -3.96236450         3544.025     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    -355.62260523     -1761355.453    -0.992
   2   1s1/2  1/2  -1   2    -355.62260189      1761355.467     0.992
                                                      0.014    -0.000

   2   2s1/2 -1/2  -1   8     -38.13329511      -154129.485    -0.999
   2   2s1/2  1/2  -1   3     -38.13316062       154130.204     0.999
                                                      0.719    -0.000

   2   2p3/2 -3/2  -2  10     -31.26612903       -25846.383    -0.998
   2   2p3/2 -1/2  -2   3     -31.26609324        -8617.314    -0.333
   2   2p1/2 -1/2   1   5     -31.68905814       -45066.290     0.332
   2   2p3/2  1/2  -2   3     -31.26605746         8613.650     0.333
   2   2p1/2  1/2   1   3     -31.68909324        45069.829    -0.332
   2   2p3/2  3/2  -2   2     -31.26602168        25846.505     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37070041       -21222.730    -1.000
   2   3s1/2  1/2  -1   3      -3.37031134        21222.593     1.000
                                                     -0.137     0.000

   2   3p3/2 -3/2  -2  14      -1.63867613        -2966.712    -1.000
   2   3p3/2 -1/2  -2   4      -1.63854784         -995.604    -0.326
   2   3p1/2 -1/2   1   5      -1.68652415        -5180.953     0.326
   2   3p3/2  1/2  -2   3      -1.63842023          982.345     0.340
   2   3p1/2  1/2   1   3      -1.68665200         5194.246    -0.340
   2   3p3/2  3/2  -2   3      -1.63829330         2966.675     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.592
                                      (S)             0.596
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000271

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03155000     -2023733.283    -0.991
   3   1s1/2  1/2  -1   2    -392.03154406      2023733.392     0.991
                                                      0.108    -0.000

   3   2s1/2 -1/2  -1   7     -42.98727845      -180155.870    -0.998
   3   2s1/2  1/2  -1   3     -42.98650060       180160.142     0.998
                                                      4.271    -0.000

   3   2p3/2 -3/2  -2   9     -35.59126194       -30275.750    -0.998
   3   2p3/2 -1/2  -2   3     -35.59105744       -10102.019    -0.332
   3   2p1/2 -1/2   1   5     -36.11114800       -53003.886     0.331
   3   2p3/2  1/2  -2   3     -35.59085309        10082.090     0.334
   3   2p1/2  1/2   1   3     -36.11134811        53023.083    -0.333
   3   2p3/2  3/2  -2   3     -35.59064890        30276.473     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93465996       -25389.325    -1.000
   3   3s1/2  1/2  -1   3      -3.93263836        25387.991     1.000
                                                     -1.334     0.000

   3   3p3/2 -3/2  -2  14      -2.01702412        -3599.535    -1.000
   3   3p3/2 -1/2  -2   4      -2.01635039        -1233.908    -0.304
   3   3p1/2 -1/2   1   5      -2.07715103        -6288.107     0.304
   3   3p3/2  1/2  -2   4      -2.01569131         1168.735     0.361
   3   3p1/2  1/2   1   4      -2.07781209         6353.586    -0.361
   3   3p3/2  3/2  -2   3      -2.01504596         3599.221     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.029
                                      (S)             3.045
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000591

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20476599     -2312159.402    -0.990
   4   1s1/2  1/2  -1   2    -430.20475064      2312159.714     0.990
                                                      0.312    -0.000

   4   2s1/2 -1/2  -1   7     -48.05100104      -209104.029    -0.998
   4   2s1/2  1/2  -1   3     -48.04915474       209114.280     0.998
                                                     10.251    -0.000

   4   2p3/2 -3/2  -2   9     -40.10543368       -35185.669    -0.998
   4   2p3/2 -1/2  -2   3     -40.10495014       -11751.400    -0.331
   4   2p1/2 -1/2   1   5     -40.73806683       -61861.422     0.330
   4   2p3/2  1/2  -2   3     -40.10446733        11706.440     0.335
   4   2p1/2  1/2   1   3     -40.73853902        61904.626    -0.334
   4   2p3/2  3/2  -2   3     -40.10398523        35187.399     0.998
                                                     -0.026    -0.000

   4   3s1/2 -1/2  -1  11      -4.49177061       -29942.264    -1.000
   4   3s1/2  1/2  -1   3      -4.48743055        29937.848     1.000
                                                     -4.416     0.000

   4   3p3/2 -3/2  -2  14      -2.38470075        -4284.959    -1.000
   4   3p3/2 -1/2  -2   4      -2.38324136        -1499.886    -0.283
   4   3p1/2 -1/2   1   5      -2.45864593        -7490.182     0.283
   4   3p3/2  1/2  -2   4      -2.38183660         1367.082     0.381
   4   3p1/2  1/2   1   4      -2.46005705         7623.980    -0.381
   4   3p3/2  3/2  -2   3      -2.38048077         4283.964     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.119
                                      (S)             6.147
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000504

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084875      -345275.145    -0.997
   5   1s1/2  1/2  -1   2    -109.41085307       345275.156     0.997
                                                      0.011    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830885       -23350.198    -1.000
   5   2s1/2  1/2  -1   2      -6.76831126        23350.211     1.000
                                                      0.013    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923994        -3547.013    -1.000
   5   2p3/2 -1/2  -2   4      -3.97924070        -1182.268    -0.333
   5   2p1/2 -1/2   1   6      -4.01159455        -6010.521     0.333
   5   2p3/2  1/2  -2   3      -3.97924147         1182.409     0.333
   5   2p1/2  1/2   1   3      -4.01159377         6010.378    -0.333
   5   2p3/2  3/2  -2   2      -3.97924223         3547.016     1.000
                                                     -0.000     0.000

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


          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    -355.64716912     -1761353.800    -0.992
   6   1s1/2  1/2  -1   2    -355.64716189      1761353.832     0.992
                                                      0.032    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981508      -154128.748    -0.999
   6   2s1/2  1/2  -1   2     -38.15979539       154128.820     0.999
                                                      0.072    -0.000

   6   2p3/2 -3/2  -2  10     -31.29245089       -25845.903    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244470        -8615.621    -0.333
   6   2p1/2 -1/2   1   5     -31.71542818       -45066.793     0.332
   6   2p3/2  1/2  -2   3     -31.29243850         8614.985     0.333
   6   2p1/2  1/2   1   3     -31.71543432        45067.417    -0.332
   6   2p3/2  3/2  -2   2     -31.29243231        25845.915     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39109175       -21256.156    -1.000
   6   3s1/2  1/2  -1   3      -3.39102642        21256.208     1.000
                                                      0.052    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732762        -2974.423    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730422         -992.692    -0.332
   6   3p1/2 -1/2   1   5      -1.70554157        -5199.668     0.332
   6   3p3/2  1/2  -2   3      -1.65728085          990.269     0.335
   6   3p1/2  1/2   1   3      -1.70556483         5202.069    -0.334
   6   3p3/2  3/2  -2   3      -1.65725750         2974.445     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000140

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05468173     -2023733.622    -0.991
   7   1s1/2  1/2  -1   2    -392.05467722      2023733.604     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.01045091      -180158.945    -0.998
   7   2s1/2  1/2  -1   3     -43.01075188       180157.260     0.998
                                                     -1.685     0.000

   7   2p3/2 -3/2  -2   9     -35.61447635       -30276.127    -0.998
   7   2p3/2 -1/2  -2   3     -35.61455450       -10088.186    -0.333
   7   2p1/2 -1/2   1   5     -36.13492148       -53016.928     0.332
   7   2p3/2  1/2  -2   3     -35.61463266        10095.808     0.332
   7   2p1/2  1/2   1   3     -36.13484500        53009.596    -0.331
   7   2p3/2  3/2  -2   3     -35.61471085        30275.841     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95301762       -25413.645    -1.000
   7   3s1/2  1/2  -1   3      -3.95379054        25414.229     1.000
                                                      0.584    -0.000

   7   3p3/2 -3/2  -2  14      -2.03420318        -3605.468    -1.000
   7   3p3/2 -1/2  -2   4      -2.03445176        -1189.690    -0.344
   7   3p1/2 -1/2   1   5      -2.09626578        -6345.082     0.344
   7   3p3/2  1/2  -2   3      -2.03470235         1214.444     0.322
   7   3p1/2  1/2   1   3      -2.09601429         6320.185    -0.322
   7   3p3/2  3/2  -2   3      -2.03495501         3605.613     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.113
                                      (S)            -1.119
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000150

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21952768     -2312162.592    -0.990
   8   1s1/2  1/2  -1   2    -430.21954775      2312161.913     0.990
                                                     -0.679     0.000

   8   2s1/2 -1/2  -1   7     -48.06185800      -209122.022    -0.998
   8   2s1/2  1/2  -1   3     -48.06603363       209098.772     0.998
                                                    -23.251     0.000

   8   2p3/2 -3/2  -2   9     -40.11700662       -35188.812    -0.998
   8   2p3/2 -1/2  -2   4     -40.11809320       -11678.573    -0.337
   8   2p1/2 -1/2   1   5     -40.75277804       -61932.037     0.336
   8   2p3/2  1/2  -2   3     -40.11918344        11780.096     0.328
   8   2p1/2  1/2   1   3     -40.75171194        61834.500    -0.327
   8   2p3/2  3/2  -2   3     -40.12027735        35184.885     0.998
                                                      0.059     0.000

   8   3s1/2 -1/2  -1  11      -4.49705798       -29947.945    -1.000
   8   3s1/2  1/2  -1   3      -4.50684853        29958.071     1.000
                                                     10.126    -0.000

   8   3p3/2 -3/2  -2  14      -2.38951866        -4286.786    -1.000
   8   3p3/2 -1/2  -2   4      -2.39243820        -1305.767    -0.436
   8   3p1/2 -1/2   1   5      -2.47290539        -7692.959     0.436
   8   3p3/2  1/2  -2   4      -2.39558793         1606.610     0.217
   8   3p1/2  1/2   1   4      -2.46974107         7389.827    -0.216
   8   3p3/2  3/2  -2   3      -2.39903263         4289.076     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -13.744
                                      (S)           -13.804
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000921


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324693206
                  INT       -0.0324693206     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001046557
                  INT       -0.0001046557     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000026155
                  INT        0.0000026155     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241193560
                  INT       -0.0241193560     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003266811
                  INT       -0.0003266811     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000619642
                  INT       -0.0000619642     RAT   1.0000000000
 IT   3  charge   DNS        0.0010670221
                  INT        0.0010670221     RAT   1.0000000000
 IT   3  spin     DNS       -0.0021291589
                  INT       -0.0021291589     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000414940
                  INT        0.0000414940     RAT   1.0000000000
 IT   4  charge   DNS        0.0151934551
                  INT        0.0151934551     RAT   1.0000000000
 IT   4  spin     DNS       -0.0023427510
                  INT       -0.0023427510     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000066400
                  INT       -0.0000066400     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329310558
                  INT       -0.0329310558     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001207750
                  INT       -0.0001207750     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000193
                  INT       -0.0000000193     RAT   0.9999999990
 IT   6  charge   DNS       -0.0499932018
                  INT       -0.0499932018     RAT   1.0000000000
 IT   6  spin     DNS       -0.0005337501
                  INT       -0.0005337501     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000116006
                  INT        0.0000116006     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435889446
                  INT       -0.0435889446     RAT   1.0000000000
 IT   7  spin     DNS        0.0000333188
                  INT        0.0000333188     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000445503
                  INT       -0.0000445503     RAT   1.0000000000
 IT   8  charge   DNS       -0.0276459102
                  INT       -0.0276459102     RAT   1.0000000000
 IT   8  spin     DNS        0.0035752851
                  INT        0.0035752851     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002198961
                  INT       -0.0002198961     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000039918
 <SCF>:     TOTDOSEF    30.2915774784  TOTDOSEFX   30.2915774784

 <CHRDNS>:  TOTNOS       9.0000039918  DQ           0.0000039918
 <CHRDNS>:  TOTDOS      30.2915774784  TOTDOSX     30.2915774784


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000399 els.
 E_F CORRECTION     -0.00000013
 NEW FERMI ENERGY    0.69921273


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0008  -0.0004  -0.00000  0.00000    -1.08 s      0.00
  p    1.5612   1.5347    0.0089  -0.0006   0.00033 -0.00001    -0.00 ns     0.00
  d    1.4775   0.3218    0.0179   0.0005  -0.00089 -0.00001    -0.01 cor    0.00
  f    0.3699   0.0596    0.0039   0.0004  -0.00020  0.00001   -0.01
 sum   3.5368   2.9681    0.0315  -0.0000  -0.00077 -0.00001    -1.09 v+c   -1.09
 E_band         1.28634970 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1657   0.5636    0.0003  -0.0003  -0.00000  0.00000    -1.49 s      0.60
  p    2.6630   0.6619   -0.0135  -0.0003   0.00009 -0.00003    -0.03 ns    -0.00
  d   17.3216   2.6044   -0.4125  -0.0061   0.01949 -0.00023    -0.03 cor    0.59
  f    0.3788   0.0666    0.0037   0.0004  -0.00015  0.00001   -0.00
 sum  20.5292   3.8965   -0.4220  -0.0064   0.01943 -0.00025    -1.55 v+c   -0.96
 E_band         2.21884826 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1607   0.6065    0.0005  -0.0006  -0.00000  0.00000    -3.21 s      3.05
  p    2.4768   0.7278   -0.0074  -0.0009   0.00016 -0.00002    -0.01 ns    -0.02
  d   17.7970   3.5920   -0.2177  -0.0308   0.00725  0.00044     0.23 cor    3.03
  f    0.3654   0.0633    0.0037   0.0004  -0.00016  0.00001   -0.00
 sum  20.7999   4.9896   -0.2210  -0.0319   0.00725  0.00043    -3.00 v+c    0.03
 E_band         2.86842753 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0006  -0.0009  -0.00000  0.00000    -5.02 s      6.15
  p    2.4098   0.7692   -0.0045  -0.0013   0.00018 -0.00002    -0.00 ns    -0.03
  d   16.2525   4.5988    0.1556  -0.0609  -0.01365  0.00053     0.45 cor    6.12
  f    0.3523   0.0605    0.0035   0.0003  -0.00015  0.00001   -0.00
 sum  19.1747   6.0683    0.1551  -0.0627  -0.01363  0.00053    -4.57 v+c    1.55
 E_band         3.50214721 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0038   0.0002  -0.00000 -0.00000     0.78 s      0.02
  p    1.4925   1.5392    0.0096  -0.0002  -0.00017  0.00001     0.00 ns    -0.00
  d    1.9194   0.3695   -0.0079  -0.0010   0.00068 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum   3.9900   3.0118    0.0043  -0.0013   0.00056  0.00000     0.80 v+c    0.83
 E_band         1.26498363 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.5520    0.0034  -0.0001  -0.00000  0.00000    -0.39 s      0.16
  p    2.0722   0.7246    0.0046  -0.0009  -0.00021  0.00001     0.02 ns    -0.00
  d   11.9345   2.5905    0.1490  -0.0015  -0.00675  0.00007     0.02 cor    0.16
  f    0.3699   0.0687   -0.0010  -0.0003   0.00006 -0.00000    0.00
 sum  14.5934   3.9358    0.1559  -0.0028  -0.00691  0.00007    -0.35 v+c   -0.19
 E_band         2.16200625 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0034   0.0001  -0.00000 -0.00000     0.59 s     -1.12
  p    1.9753   0.7830    0.0056  -0.0006  -0.00022  0.00001     0.01 ns     0.01
  d   16.7971   3.5852    0.2715   0.0114  -0.00860 -0.00031    -0.13 cor   -1.11
  f    0.3551   0.0657   -0.0010  -0.0003   0.00005 -0.00000    0.00
 sum  19.3466   5.0266    0.2794   0.0106  -0.00876 -0.00031     0.48 v+c   -0.63
 E_band         2.80464063 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0034   0.0013  -0.00000 -0.00000     7.93 s    -13.80
  p    1.9602   0.8148    0.0037   0.0013  -0.00018 -0.00001    -0.03 ns     0.06
  d   21.2553   4.6078    0.3287   0.1369   0.04598 -0.00191    -1.31 cor  -13.74
  f    0.3410   0.0627   -0.0009  -0.0002   0.00005 -0.00000    0.00
 sum  23.7814   6.1068    0.3348   0.1393   0.04585 -0.00193     6.59 v+c   -7.15
 E_band         3.45552408 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2916   9.0000             0.0098           -0.00030
 E_band         4.88407682 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968057272833589     
 <SCF>:   QEL    21.896533627134250     
 <SCF>:   QEL    22.989641532225427     
 <SCF>:   QEL    24.068267890162588     
 <SCF>:   QEL    13.011781566074687     
 <SCF>:   QEL    21.935763753311150     
 <SCF>:   QEL    23.026572639065694     
 <SCF>:   QEL    24.106818885108868     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96806  -0.03194   0.00000    1  -0.00714   0.00500
       2   721  22  21.89653  -0.10347  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01178   0.01178   0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424   0.00000    2   0.00714  -0.00500
       7   721  23  23.02657   0.02657   0.00000    2   0.00714  -0.00500
       8   721  24  24.10682   0.10682  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211396

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750886
 *******************************************************************************

     rms-error for type  1:  V =  1.1051D-05     B =  1.5194D-05
     rms-error for type  2:  V =  2.3588D-05     B =  3.3166D-05
     rms-error for type  3:  V =  1.2735D-05     B =  1.0604D-04
     rms-error for type  4:  V =  2.6179D-05     B =  8.2135D-05
     rms-error for type  5:  V =  1.5779D-05     B =  1.1492D-05
     rms-error for type  6:  V =  1.4467D-05     B =  1.0307D-05
     rms-error for type  7:  V =  8.2851D-06     B =  3.9146D-05
     rms-error for type  8:  V =  1.0001D-05     B =  1.8904D-04
     iter.  72     average:  V =  2.6179D-05     B =  1.8904D-04

     execution time for last iteration        13.705 sec


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


 *******************************************************************************
  72 ERR 0.262E-04 0.189E-03 EF  0.69921 -0.00000 D  30.292 M   0.0098  -0.0003
     ETOT      -3090.30211396    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388226     2     2    core     -
          Al     1  13   2  s  1/2      -6.751612     2     4    core     -
          Al     1  13   2  p  1/2      -3.994697
          Al     1  13   2  p  3/2      -3.962373     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622593     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133222     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689070
          Ti     2  22   2  p  3/2     -31.266069     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370504     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686586
          Ti     2  22   3  p  3/2      -1.638483     6    18    core     -

          V      3  23   1  s  1/2    -392.031538     2     2    core     -
          V      3  23   2  s  1/2     -42.986886     2     4    core     -
          V      3  23   2  p  1/2     -36.111244
          V      3  23   2  p  3/2     -35.590951     6    10    core     -
          V      3  23   3  s  1/2      -3.933649     2    12    core     -
          V      3  23   3  p  1/2      -2.077467
          V      3  23   3  p  3/2      -2.016035     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204744     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050073     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738296
          Cr     4  24   2  p  3/2     -40.104703     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489601     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459300
          Cr     4  24   3  p  3/2      -2.382591     6    18    core     -

          Al     5  13   1  s  1/2    -109.410850     2     2    core     -
          Al     5  13   2  s  1/2      -6.768310     2     4    core     -
          Al     5  13   2  p  1/2      -4.011594
          Al     5  13   2  p  3/2      -3.979241     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647160     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159803     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715429
          Ti     6  22   2  p  3/2     -31.292439     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391059     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705553
          Ti     6  22   3  p  3/2      -1.657293     6    18    core     -

          V      7  23   1  s  1/2    -392.054674     2     2    core     -
          V      7  23   2  s  1/2     -43.010600     2     4    core     -
          V      7  23   2  p  1/2     -36.134881
          V      7  23   2  p  3/2     -35.614591     6    10    core     -
          V      7  23   3  s  1/2      -3.953405     2    12    core     -
          V      7  23   3  p  1/2      -2.096139
          V      7  23   3  p  3/2      -2.034580     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219531     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063948     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752243
          Cr     8  24   2  p  3/2     -40.118643     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501958     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471065
          Cr     8  24   3  p  3/2      -2.394280     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823259      -345271.659    -0.997
   1   1s1/2  1/2  -1   2    -109.38822021       345271.668     0.997
                                                      0.009    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161869       -23337.712    -1.000
   1   2s1/2  1/2  -1   3      -6.75160498        23337.707     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238134        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237596        -1181.835    -0.333
   1   2p1/2 -1/2   1   5      -3.99469433        -6004.942     0.333
   1   2p3/2  1/2  -2   3      -3.96237058         1180.849     0.334
   1   2p1/2  1/2   1   3      -3.99469971         6005.928    -0.333
   1   2p3/2  3/2  -2   3      -3.96236521         3544.025     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    -355.62259411     -1761355.446    -0.992
   2   1s1/2  1/2  -1   2    -355.62259090      1761355.459     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.13328759      -154129.485    -0.999
   2   2s1/2  1/2  -1   3     -38.13315739       154130.182     0.999
                                                      0.697    -0.000

   2   2p3/2 -3/2  -2  10     -31.26612131       -25846.382    -0.998
   2   2p3/2 -1/2  -2   3     -31.26608666        -8617.254    -0.333
   2   2p1/2 -1/2   1   5     -31.68905264       -45066.342     0.332
   2   2p3/2  1/2  -2   3     -31.26605202         8613.708     0.333
   2   2p1/2  1/2   1   3     -31.68908662        45069.768    -0.332
   2   2p3/2  3/2  -2   2     -31.26601738        25846.500     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37069278       -21222.723    -1.000
   2   3s1/2  1/2  -1   3      -3.37031612        21222.590     1.000
                                                     -0.133     0.000

   2   3p3/2 -3/2  -2  14      -1.63866868        -2966.710    -1.000
   2   3p3/2 -1/2  -2   4      -1.63854451         -995.387    -0.326
   2   3p1/2 -1/2   1   5      -1.68652480        -5181.169     0.326
   2   3p3/2  1/2  -2   3      -1.63842097          982.552     0.340
   2   3p1/2  1/2   1   3      -1.68664856         5194.037    -0.340
   2   3p3/2  3/2  -2   3      -1.63829807         2966.674     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:  0.00000262

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03154068     -2023733.277    -0.991
   3   1s1/2  1/2  -1   2    -392.03153496      2023733.382     0.991
                                                      0.105    -0.000

   3   2s1/2 -1/2  -1   7     -42.98726360      -180155.921    -0.998
   3   2s1/2  1/2  -1   3     -42.98650817       180160.069     0.998
                                                      4.148    -0.000

   3   2p3/2 -3/2  -2   9     -35.59124882       -30275.758    -0.998
   3   2p3/2 -1/2  -2   3     -35.59105022       -10101.730    -0.332
   3   2p1/2 -1/2   1   5     -36.11114656       -53004.159     0.331
   3   2p3/2  1/2  -2   3     -35.59085177        10082.375     0.334
   3   2p1/2  1/2   1   3     -36.11134089        53022.802    -0.333
   3   2p3/2  3/2  -2   3     -35.59065347        30276.460     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93463092       -25389.303    -1.000
   3   3s1/2  1/2  -1   3      -3.93266760        25388.007     1.000
                                                     -1.296     0.000

   3   3p3/2 -3/2  -2  14      -2.01699571        -3599.530    -1.000
   3   3p3/2 -1/2  -2   4      -2.01634182        -1232.880    -0.305
   3   3p1/2 -1/2   1   5      -2.07715986        -6289.137     0.305
   3   3p3/2  1/2  -2   4      -2.01570173         1169.589     0.361
   3   3p1/2  1/2   1   4      -2.07780187         6352.727    -0.360
   3   3p3/2  3/2  -2   3      -2.01507461         3599.225     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.941
                                      (S)             2.957
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000574

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20475138     -2312159.394    -0.990
   4   1s1/2  1/2  -1   2    -430.20473653      2312159.695     0.990
                                                      0.302    -0.000

   4   2s1/2 -1/2  -1   7     -48.05096687      -209104.171    -0.998
   4   2s1/2  1/2  -1   3     -48.04917843       209114.100     0.998
                                                      9.929    -0.000

   4   2p3/2 -3/2  -2   9     -40.10540468       -35185.692    -0.998
   4   2p3/2 -1/2  -2   3     -40.10493632       -11750.690    -0.331
   4   2p1/2 -1/2   1   5     -40.73806780       -61862.096     0.330
   4   2p3/2  1/2  -2   3     -40.10446864        11707.139     0.335
   4   2p1/2  1/2   1   3     -40.73852519        61903.946    -0.334
   4   2p3/2  3/2  -2   3     -40.10400163        35187.368     0.998
                                                     -0.025    -0.000

   4   3s1/2 -1/2  -1  11      -4.49170296       -29942.190    -1.000
   4   3s1/2  1/2  -1   3      -4.48749894        29937.913     1.000
                                                     -4.278     0.000

   4   3p3/2 -3/2  -2  14      -2.38463495        -4284.943    -1.000
   4   3p3/2 -1/2  -2   4      -2.38322294        -1497.471    -0.285
   4   3p1/2 -1/2   1   5      -2.45866513        -7492.612     0.284
   4   3p3/2  1/2  -2   4      -2.38186211         1368.840     0.379
   4   3p1/2  1/2   1   4      -2.46003213         7622.205    -0.379
   4   3p3/2  3/2  -2   3      -2.38054727         4283.979     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      5.927
                                      (S)             5.954
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000488

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084833      -345275.145    -0.997
   5   1s1/2  1/2  -1   2    -109.41085253       345275.156     0.997
                                                      0.011    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830839       -23350.198    -1.000
   5   2s1/2  1/2  -1   2      -6.76831076        23350.211     1.000
                                                      0.013    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923948        -3547.013    -1.000
   5   2p3/2 -1/2  -2   4      -3.97924023        -1182.269    -0.333
   5   2p1/2 -1/2   1   6      -4.01159406        -6010.520     0.333
   5   2p3/2  1/2  -2   3      -3.97924099         1182.407     0.333
   5   2p1/2  1/2   1   3      -4.01159330         6010.379    -0.333
   5   2p3/2  3/2  -2   2      -3.97924174         3547.016     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    -355.64716348     -1761353.796    -0.992
   6   1s1/2  1/2  -1   2    -355.64715647      1761353.827     0.992
                                                      0.031    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981267      -154128.744    -0.999
   6   2s1/2  1/2  -1   2     -38.15979405       154128.812     0.999
                                                      0.068    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244815       -25845.902    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244227        -8615.604    -0.333
   6   2p1/2 -1/2   1   5     -31.71542603       -45066.805     0.332
   6   2p3/2  1/2  -2   3     -31.29243638         8615.001     0.333
   6   2p1/2  1/2   1   3     -31.71543187        45067.399    -0.332
   6   2p3/2  3/2  -2   2     -31.29243050        25845.913     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39109014       -21256.155    -1.000
   6   3s1/2  1/2  -1   3      -3.39102818        21256.205     1.000
                                                      0.050    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732596        -2974.423    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730374         -992.631    -0.332
   6   3p1/2 -1/2   1   5      -1.70554225        -5199.728     0.332
   6   3p3/2  1/2  -2   3      -1.65728154          990.329     0.334
   6   3p1/2  1/2   1   3      -1.70556434         5202.008    -0.334
   6   3p3/2  3/2  -2   3      -1.65725935         2974.444     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:  0.00000134

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05467585     -2023733.616    -0.991
   7   1s1/2  1/2  -1   2    -392.05467148      2023733.599     0.991
                                                     -0.017     0.000

   7   2s1/2 -1/2  -1   7     -43.01045328      -180158.915    -0.998
   7   2s1/2  1/2  -1   3     -43.01074597       180157.276     0.998
                                                     -1.639     0.000

   7   2p3/2 -3/2  -2   9     -35.61447735       -30276.121    -0.998
   7   2p3/2 -1/2  -2   3     -35.61455335       -10088.290    -0.333
   7   2p1/2 -1/2   1   5     -36.13491817       -53016.824     0.332
   7   2p3/2  1/2  -2   3     -35.61462937        10095.703     0.332
   7   2p1/2  1/2   1   3     -36.13484379        53009.694    -0.331
   7   2p3/2  3/2  -2   3     -35.61470541        30275.843     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95302875       -25413.651    -1.000
   7   3s1/2  1/2  -1   3      -3.95378045        25414.219     1.000
                                                      0.568    -0.000

   7   3p3/2 -3/2  -2  14      -2.03421403        -3605.470    -1.000
   7   3p3/2 -1/2  -2   4      -2.03445584        -1190.018    -0.344
   7   3p1/2 -1/2   1   5      -2.09626275        -6344.751     0.344
   7   3p3/2  1/2  -2   3      -2.03469956         1214.093     0.323
   7   3p1/2  1/2   1   3      -2.09601816         6320.537    -0.322
   7   3p3/2  3/2  -2   3      -2.03494524         3605.611     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.082
                                      (S)            -1.088
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000146

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21952116     -2312162.567    -0.990
   8   1s1/2  1/2  -1   2    -430.21954057      2312161.911     0.990
                                                     -0.656     0.000

   8   2s1/2 -1/2  -1   7     -48.06192989      -209121.618    -0.998
   8   2s1/2  1/2  -1   3     -48.06596652       209099.141     0.998
                                                    -22.477     0.000

   8   2p3/2 -3/2  -2   9     -40.11706241       -35188.742    -0.998
   8   2p3/2 -1/2  -2   4     -40.11811295       -11680.236    -0.337
   8   2p1/2 -1/2   1   5     -40.75276133       -61930.431     0.336
   8   2p3/2  1/2  -2   3     -40.11916689        11778.380     0.328
   8   2p1/2  1/2   1   3     -40.75173072        61836.141    -0.327
   8   2p3/2  3/2  -2   3     -40.12022427        35184.946     0.998
                                                      0.057     0.000

   8   3s1/2 -1/2  -1  11      -4.49722558       -29948.123    -1.000
   8   3s1/2  1/2  -1   3      -4.50669018        29957.912     1.000
                                                      9.789    -0.000

   8   3p3/2 -3/2  -2  14      -2.38968128        -4286.826    -1.000
   8   3p3/2 -1/2  -2   4      -2.39251137        -1309.087    -0.433
   8   3p1/2 -1/2   1   5      -2.47284052        -7689.606     0.433
   8   3p3/2  1/2  -2   4      -2.39555759         1599.799     0.221
   8   3p1/2  1/2   1   4      -2.46978019         7396.680    -0.220
   8   3p3/2  3/2  -2   3      -2.39887851         4289.040     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -13.286
                                      (S)           -13.344
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000891


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324698311
                  INT       -0.0324698311     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001011765
                  INT       -0.0001011765     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000025304
                  INT        0.0000025304     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241144872
                  INT       -0.0241144872     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003158277
                  INT       -0.0003158277     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000599077
                  INT       -0.0000599077     RAT   1.0000000000
 IT   3  charge   DNS        0.0010683546
                  INT        0.0010683546     RAT   1.0000000000
 IT   3  spin     DNS       -0.0020611726
                  INT       -0.0020611726     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000402459
                  INT        0.0000402459     RAT   1.0000000000
 IT   4  charge   DNS        0.0151953320
                  INT        0.0151953320     RAT   1.0000000000
 IT   4  spin     DNS       -0.0022667225
                  INT       -0.0022667225     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000064284
                  INT       -0.0000064284     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329310247
                  INT       -0.0329310247     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001168181
                  INT       -0.0001168181     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000180
                  INT       -0.0000000180     RAT   0.9999999960
 IT   6  charge   DNS       -0.0499933065
                  INT       -0.0499933065     RAT   1.0000000000
 IT   6  spin     DNS       -0.0005161769
                  INT       -0.0005161769     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000112671
                  INT        0.0000112671     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435908043
                  INT       -0.0435908043     RAT   1.0000000000
 IT   7  spin     DNS        0.0000337120
                  INT        0.0000337120     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000431283
                  INT       -0.0000431283     RAT   1.0000000000
 IT   8  charge   DNS       -0.0276544483
                  INT       -0.0276544483     RAT   1.0000000000
 IT   8  spin     DNS        0.0034587430
                  INT        0.0034587430     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002127273
                  INT       -0.0002127273     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000092915
 <SCF>:     TOTDOSEF    30.2912540755  TOTDOSEFX   30.2912540755

 <CHRDNS>:  TOTNOS       9.0000092915  DQ           0.0000092915
 <CHRDNS>:  TOTDOS      30.2912540755  TOTDOSX     30.2912540755


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000929 els.
 E_F CORRECTION     -0.00000031
 NEW FERMI ENERGY    0.69921242


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0008  -0.0003  -0.00000  0.00000    -1.04 s      0.00
  p    1.5611   1.5347    0.0086  -0.0006   0.00031 -0.00001    -0.00 ns     0.00
  d    1.4775   0.3218    0.0173   0.0005  -0.00086 -0.00001    -0.00 cor    0.00
  f    0.3699   0.0596    0.0038   0.0004  -0.00020  0.00001   -0.01
 sum   3.5368   2.9681    0.0305  -0.0000  -0.00075 -0.00001    -1.05 v+c   -1.05
 E_band         1.28634807 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1657   0.5636    0.0003  -0.0003  -0.00000  0.00000    -1.43 s      0.58
  p    2.6629   0.6619   -0.0130  -0.0003   0.00009 -0.00002    -0.03 ns    -0.00
  d   17.3211   2.6044   -0.3991  -0.0059   0.01886 -0.00023    -0.03 cor    0.57
  f    0.3788   0.0666    0.0036   0.0004  -0.00014  0.00001   -0.00
 sum  20.5286   3.8965   -0.4083  -0.0062   0.01880 -0.00024    -1.50 v+c   -0.93
 E_band         2.21884995 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0005  -0.0006  -0.00000  0.00000    -3.11 s      2.96
  p    2.4767   0.7278   -0.0071  -0.0008   0.00015 -0.00002    -0.01 ns    -0.02
  d   17.7964   3.5920   -0.2104  -0.0298   0.00698  0.00043     0.22 cor    2.94
  f    0.3654   0.0633    0.0035   0.0003  -0.00015  0.00001   -0.00
 sum  20.7991   4.9896   -0.2135  -0.0309   0.00698  0.00042    -2.91 v+c    0.03
 E_band         2.86842626 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0005  -0.0008  -0.00000  0.00000    -4.85 s      5.95
  p    2.4097   0.7692   -0.0043  -0.0013   0.00017 -0.00002    -0.00 ns    -0.03
  d   16.2523   4.5988    0.1507  -0.0589  -0.01323  0.00052     0.44 cor    5.93
  f    0.3523   0.0605    0.0034   0.0003  -0.00015  0.00001   -0.00
 sum  19.1744   6.0683    0.1503  -0.0607  -0.01321  0.00051    -4.42 v+c    1.51
 E_band         3.50214976 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0037   0.0002  -0.00000 -0.00000     0.76 s      0.02
  p    1.4924   1.5392    0.0093  -0.0002  -0.00017  0.00001     0.00 ns    -0.00
  d    1.9194   0.3695   -0.0076  -0.0010   0.00066 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0012  -0.0003   0.00006 -0.00000    0.00
 sum   3.9899   3.0118    0.0042  -0.0012   0.00055  0.00000     0.78 v+c    0.80
 E_band         1.26498231 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0033  -0.0001  -0.00000  0.00000    -0.37 s      0.15
  p    2.0721   0.7246    0.0045  -0.0008  -0.00021  0.00001     0.02 ns    -0.00
  d   11.9341   2.5905    0.1443  -0.0015  -0.00654  0.00007     0.02 cor    0.15
  f    0.3699   0.0687   -0.0010  -0.0003   0.00005 -0.00000    0.00
 sum  14.5930   3.9358    0.1511  -0.0027  -0.00669  0.00007    -0.33 v+c   -0.19
 E_band         2.16200348 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2192   0.5927    0.0033   0.0001  -0.00000 -0.00000     0.58 s     -1.09
  p    1.9752   0.7830    0.0054  -0.0005  -0.00021  0.00001     0.01 ns     0.01
  d   16.7966   3.5852    0.2630   0.0111  -0.00832 -0.00030    -0.12 cor   -1.08
  f    0.3551   0.0657   -0.0010  -0.0003   0.00005 -0.00000    0.00
 sum  19.3461   5.0266    0.2707   0.0103  -0.00848 -0.00030     0.47 v+c   -0.61
 E_band         2.80463652 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0033   0.0013  -0.00000 -0.00000     7.66 s    -13.34
  p    1.9602   0.8148    0.0036   0.0013  -0.00017 -0.00001    -0.03 ns     0.06
  d   21.2568   4.6078    0.3182   0.1323   0.04445 -0.00185    -1.27 cor  -13.29
  f    0.3410   0.0627   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum  23.7829   6.1068    0.3242   0.1347   0.04432 -0.00186     6.37 v+c   -6.91
 E_band         3.45553818 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2913   9.0000             0.0095           -0.00029
 E_band         4.88407757 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968056833420944     
 <SCF>:   QEL    21.896535065236510     
 <SCF>:   QEL    22.989641765806386     
 <SCF>:   QEL    24.068269514304976     
 <SCF>:   QEL    13.011779740336173     
 <SCF>:   QEL    21.935761614061214     
 <SCF>:   QEL    23.026570810651243     
 <SCF>:   QEL    24.106823625551222     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96806  -0.03194   0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827   0.00000    1  -0.00714   0.00500
       5   721  13  13.01178   0.01178  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02657   0.02657  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10682   0.10682   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211398

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750887
 *******************************************************************************

     rms-error for type  1:  V =  1.1580D-05     B =  1.5485D-05
     rms-error for type  2:  V =  2.6254D-05     B =  3.3354D-05
     rms-error for type  3:  V =  1.1907D-05     B =  1.1138D-04
     rms-error for type  4:  V =  2.1761D-05     B =  8.2159D-05
     rms-error for type  5:  V =  2.1578D-05     B =  1.1611D-05
     rms-error for type  6:  V =  5.7505D-06     B =  9.9325D-06
     rms-error for type  7:  V =  1.2025D-05     B =  3.9876D-05
     rms-error for type  8:  V =  1.6086D-05     B =  1.7821D-04
     iter.  73     average:  V =  2.6254D-05     B =  1.7821D-04

     execution time for last iteration        13.620 sec


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


 *******************************************************************************
  73 ERR 0.263E-04 0.178E-03 EF  0.69921 -0.00000 D  30.291 M   0.0095  -0.0003
     ETOT      -3090.30211398    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388225     2     2    core     -
          Al     1  13   2  s  1/2      -6.751613     2     4    core     -
          Al     1  13   2  p  1/2      -3.994698
          Al     1  13   2  p  3/2      -3.962374     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622573     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689060
          Ti     2  22   2  p  3/2     -31.266060     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370503     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686585
          Ti     2  22   3  p  3/2      -1.638482     6    18    core     -

          V      3  23   1  s  1/2    -392.031520     2     2    core     -
          V      3  23   2  s  1/2     -42.986879     2     4    core     -
          V      3  23   2  p  1/2     -36.111235
          V      3  23   2  p  3/2     -35.590943     6    10    core     -
          V      3  23   3  s  1/2      -3.933650     2    12    core     -
          V      3  23   3  p  1/2      -2.077468
          V      3  23   3  p  3/2      -2.016036     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204713     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050061     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738282
          Cr     4  24   2  p  3/2     -40.104690     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489602     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459301
          Cr     4  24   3  p  3/2      -2.382592     6    18    core     -

          Al     5  13   1  s  1/2    -109.410851     2     2    core     -
          Al     5  13   2  s  1/2      -6.768309     2     4    core     -
          Al     5  13   2  p  1/2      -4.011594
          Al     5  13   2  p  3/2      -3.979241     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159800     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715425
          Ti     6  22   2  p  3/2     -31.292436     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391060     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705554
          Ti     6  22   3  p  3/2      -1.657293     6    18    core     -

          V      7  23   1  s  1/2    -392.054661     2     2    core     -
          V      7  23   2  s  1/2     -43.010596     2     4    core     -
          V      7  23   2  p  1/2     -36.134876
          V      7  23   2  p  3/2     -35.614587     6    10    core     -
          V      7  23   3  s  1/2      -3.953406     2    12    core     -
          V      7  23   3  p  1/2      -2.096139
          V      7  23   3  p  3/2      -2.034581     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219511     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063947     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752239
          Cr     8  24   2  p  3/2     -40.118640     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501964     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471070
          Cr     8  24   3  p  3/2      -2.394285     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823139      -345271.657    -0.997
   1   1s1/2  1/2  -1   2    -109.38821953       345271.666     0.997
                                                      0.008    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161933       -23337.710    -1.000
   1   2s1/2  1/2  -1   3      -6.75160620        23337.705     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238182        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237667        -1181.814    -0.333
   1   2p1/2 -1/2   1   5      -3.99469525        -6004.962     0.333
   1   2p3/2  1/2  -2   3      -3.96237151         1180.869     0.334
   1   2p1/2  1/2   1   3      -3.99470041         6005.907    -0.333
   1   2p3/2  3/2  -2   3      -3.96236636         3544.024     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    -355.62257460     -1761355.432    -0.992
   2   1s1/2  1/2  -1   2    -355.62257153      1761355.444     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.13327650      -154129.480    -0.999
   2   2s1/2  1/2  -1   3     -38.13315202       154130.146     0.999
                                                      0.666    -0.000

   2   2p3/2 -3/2  -2  10     -31.26610955       -25846.380    -0.998
   2   2p3/2 -1/2  -2   3     -31.26607642        -8617.174    -0.333
   2   2p1/2 -1/2   1   5     -31.68904382       -45066.409     0.332
   2   2p3/2  1/2  -2   3     -31.26604331         8613.784     0.333
   2   2p1/2  1/2   1   3     -31.68907631        45069.685    -0.332
   2   2p3/2  3/2  -2   2     -31.26601019        25846.493     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37068321       -21222.714    -1.000
   2   3s1/2  1/2  -1   3      -3.37032316        21222.587     1.000
                                                     -0.127     0.000

   2   3p3/2 -3/2  -2  14      -1.63865930        -2966.708    -1.000
   2   3p3/2 -1/2  -2   4      -1.63854064         -995.097    -0.327
   2   3p1/2 -1/2   1   5      -1.68652626        -5181.457     0.327
   2   3p3/2  1/2  -2   3      -1.63842256          982.828     0.340
   2   3p1/2  1/2   1   3      -1.68664456         5193.757    -0.340
   2   3p3/2  3/2  -2   3      -1.63830505         2966.674     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.547
                                      (S)             0.552
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000250

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152255     -2023733.264    -0.991
   3   1s1/2  1/2  -1   2    -392.03151710      2023733.365     0.991
                                                      0.101    -0.000

   3   2s1/2 -1/2  -1   7     -42.98724221      -180155.979    -0.998
   3   2s1/2  1/2  -1   3     -42.98651618       180159.966     0.998
                                                      3.987    -0.000

   3   2p3/2 -3/2  -2   9     -35.59122924       -30275.766    -0.998
   3   2p3/2 -1/2  -2   3     -35.59103838       -10101.350    -0.332
   3   2p1/2 -1/2   1   5     -36.11114224       -53004.515     0.331
   3   2p3/2  1/2  -2   3     -35.59084766        10082.749     0.334
   3   2p1/2  1/2   1   3     -36.11132901        53022.431    -0.333
   3   2p3/2  3/2  -2   3     -35.59065707        30276.441     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93459319       -25389.272    -1.000
   3   3s1/2  1/2  -1   3      -3.93270631        25388.026     1.000
                                                     -1.246     0.000

   3   3p3/2 -3/2  -2  14      -2.01695879        -3599.523    -1.000
   3   3p3/2 -1/2  -2   4      -2.01633088        -1231.537    -0.306
   3   3p1/2 -1/2   1   5      -2.07717179        -6290.484     0.306
   3   3p3/2  1/2  -2   4      -2.01571570         1170.712     0.360
   3   3p1/2  1/2   1   4      -2.07778883         6351.596    -0.359
   3   3p3/2  3/2  -2   3      -2.01511250         3599.230     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.826
                                      (S)             2.842
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000551

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20472057     -2312159.372    -0.990
   4   1s1/2  1/2  -1   2    -430.20470636      2312159.661     0.990
                                                      0.290    -0.000

   4   2s1/2 -1/2  -1   7     -48.05091954      -209104.331    -0.998
   4   2s1/2  1/2  -1   3     -48.04920340       209113.860     0.998
                                                      9.528    -0.000

   4   2p3/2 -3/2  -2   9     -40.10536289       -35185.716    -0.998
   4   2p3/2 -1/2  -2   3     -40.10491350       -11749.800    -0.331
   4   2p1/2 -1/2   1   5     -40.73806339       -61862.932     0.330
   4   2p3/2  1/2  -2   3     -40.10446473        11708.011     0.335
   4   2p1/2  1/2   1   3     -40.73850228        61903.089    -0.333
   4   2p3/2  3/2  -2   3     -40.10401658        35187.325     0.998
                                                     -0.024    -0.000

   4   3s1/2 -1/2  -1  11      -4.49161868       -29942.094    -1.000
   4   3s1/2  1/2  -1   3      -4.48758447        29937.991     1.000
                                                     -4.103     0.000

   4   3p3/2 -3/2  -2  14      -2.38455302        -4284.922    -1.000
   4   3p3/2 -1/2  -2   4      -2.38319997        -1494.472    -0.287
   4   3p1/2 -1/2   1   5      -2.45868939        -7495.626     0.286
   4   3p3/2  1/2  -2   4      -2.38189396         1371.047     0.378
   4   3p1/2  1/2   1   4      -2.46000131         7619.975    -0.377
   4   3p3/2  3/2  -2   3      -2.38063040         4283.997     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      5.689
                                      (S)             5.715
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000468

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084858      -345275.145    -0.997
   5   1s1/2  1/2  -1   2    -109.41085263       345275.155     0.997
                                                      0.010    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830830       -23350.198    -1.000
   5   2s1/2  1/2  -1   2      -6.76831058        23350.210     1.000
                                                      0.012    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923943        -3547.013    -1.000
   5   2p3/2 -1/2  -2   4      -3.97924015        -1182.271    -0.333
   5   2p1/2 -1/2   1   6      -4.01159395        -6010.517     0.333
   5   2p3/2  1/2  -2   3      -3.97924088         1182.405     0.333
   5   2p1/2  1/2   1   3      -4.01159322         6010.382    -0.333
   5   2p3/2  3/2  -2   2      -3.97924160         3547.015     1.000
                                                     -0.000     0.000

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


          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    -355.64715247     -1761353.785    -0.992
   6   1s1/2  1/2  -1   2    -355.64714575      1761353.815     0.992
                                                      0.030    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980928      -154128.732    -0.999
   6   2s1/2  1/2  -1   2     -38.15979160       154128.796     0.999
                                                      0.064    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244395       -25845.899    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243835        -8615.588    -0.333
   6   2p1/2 -1/2   1   5     -31.71542234       -45066.814     0.332
   6   2p3/2  1/2  -2   3     -31.29243276         8615.014     0.333
   6   2p1/2  1/2   1   3     -31.71542789        45067.378    -0.332
   6   2p3/2  3/2  -2   2     -31.29242716        25845.909     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108917       -21256.154    -1.000
   6   3s1/2  1/2  -1   3      -3.39103029        21256.202     1.000
                                                      0.048    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732489        -2974.423    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730375         -992.574    -0.332
   6   3p1/2 -1/2   1   5      -1.70554334        -5199.784     0.332
   6   3p3/2  1/2  -2   3      -1.65728264          990.385     0.334
   6   3p1/2  1/2   1   3      -1.70556435         5201.952    -0.334
   6   3p3/2  3/2  -2   3      -1.65726154         2974.443     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.141
                                      (S)             0.142
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000128

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466313     -2023733.603    -0.991
   7   1s1/2  1/2  -1   2    -392.05465895      2023733.586     0.991
                                                     -0.017     0.000

   7   2s1/2 -1/2  -1   7     -43.01045498      -180158.867    -0.998
   7   2s1/2  1/2  -1   3     -43.01073686       180157.289     0.998
                                                     -1.578     0.000

   7   2p3/2 -3/2  -2   9     -35.61447686       -30276.112    -0.998
   7   2p3/2 -1/2  -2   3     -35.61455005       -10088.425    -0.333
   7   2p1/2 -1/2   1   5     -36.13491202       -53016.686     0.332
   7   2p3/2  1/2  -2   3     -35.61462327        10095.565     0.332
   7   2p1/2  1/2   1   3     -36.13484039        53009.819    -0.331
   7   2p3/2  3/2  -2   3     -35.61469650        30275.844     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95304356       -25413.658    -1.000
   7   3s1/2  1/2  -1   3      -3.95376750        25414.205     1.000
                                                      0.547    -0.000

   7   3p3/2 -3/2  -2  14      -2.03422846        -3605.472    -1.000
   7   3p3/2 -1/2  -2   4      -2.03446141        -1190.447    -0.343
   7   3p1/2 -1/2   1   5      -2.09625901        -6344.318     0.343
   7   3p3/2  1/2  -2   3      -2.03469613         1213.633     0.323
   7   3p1/2  1/2   1   3      -2.09602345         6320.998    -0.323
   7   3p3/2  3/2  -2   3      -2.03493267         3605.608     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.042
                                      (S)            -1.048
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000141

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21950152     -2312162.524    -0.990
   8   1s1/2  1/2  -1   2    -430.21952012      2312161.896     0.990
                                                     -0.629     0.000

   8   2s1/2 -1/2  -1   7     -48.06201444      -209121.105    -0.998
   8   2s1/2  1/2  -1   3     -48.06588008       209099.581     0.998
                                                    -21.524     0.000

   8   2p3/2 -3/2  -2   9     -40.11712627       -35188.653    -0.998
   8   2p3/2 -1/2  -2   4     -40.11813245       -11682.282    -0.337
   8   2p1/2 -1/2   1   5     -40.75273594       -61928.449     0.336
   8   2p3/2  1/2  -2   3     -40.11914175        11776.269     0.328
   8   2p1/2  1/2   1   3     -40.75174898        61838.153    -0.327
   8   2p3/2  3/2  -2   3     -40.12015421        35185.018     0.998
                                                      0.055     0.000

   8   3s1/2 -1/2  -1  11      -4.49743180       -29948.340    -1.000
   8   3s1/2  1/2  -1   3      -4.50649528        29957.716     1.000
                                                      9.376    -0.000

   8   3p3/2 -3/2  -2  14      -2.38988138        -4286.875    -1.000
   8   3p3/2 -1/2  -2   4      -2.39260067        -1313.244    -0.429
   8   3p1/2 -1/2   1   5      -2.47276131        -7685.407     0.429
   8   3p3/2  1/2  -2   4      -2.39551931         1591.503     0.226
   8   3p1/2  1/2   1   4      -2.46982916         7405.028    -0.225
   8   3p3/2  3/2  -2   3      -2.39868876         4288.996     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -12.722
                                      (S)           -12.777
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000854


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324704518
                  INT       -0.0324704518     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000968593
                  INT       -0.0000968593     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000024251
                  INT        0.0000024251     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241085286
                  INT       -0.0241085286     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003023448
                  INT       -0.0003023448     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000573860
                  INT       -0.0000573860     RAT   1.0000000000
 IT   3  charge   DNS        0.0010699969
                  INT        0.0010699969     RAT   1.0000000000
 IT   3  spin     DNS       -0.0019762128
                  INT       -0.0019762128     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000386473
                  INT        0.0000386473     RAT   1.0000000000
 IT   4  charge   DNS        0.0151975340
                  INT        0.0151975340     RAT   1.0000000000
 IT   4  spin     DNS       -0.0021723320
                  INT       -0.0021723320     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000061858
                  INT       -0.0000061858     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329309916
                  INT       -0.0329309916     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001119091
                  INT       -0.0001119091     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000147
                  INT       -0.0000000147     RAT   1.0000000004
 IT   6  charge   DNS       -0.0499934445
                  INT       -0.0499934445     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004943791
                  INT       -0.0004943791     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000108392
                  INT        0.0000108392     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435930751
                  INT       -0.0435930751     RAT   1.0000000000
 IT   7  spin     DNS        0.0000338188
                  INT        0.0000338188     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000413622
                  INT       -0.0000413622     RAT   1.0000000000
 IT   8  charge   DNS       -0.0276648070
                  INT       -0.0276648070     RAT   1.0000000000
 IT   8  spin     DNS        0.0033145168
                  INT        0.0033145168     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002038731
                  INT       -0.0002038731     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000190116
 <SCF>:     TOTDOSEF    30.2908484454  TOTDOSEFX   30.2908484454

 <CHRDNS>:  TOTNOS       9.0000190116  DQ           0.0000190116
 <CHRDNS>:  TOTDOS      30.2908484454  TOTDOSX     30.2908484454


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001901 els.
 E_F CORRECTION     -0.00000063
 NEW FERMI ENERGY    0.69921180


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0007  -0.0003  -0.00000  0.00000    -1.00 s      0.00
  p    1.5610   1.5347    0.0083  -0.0006   0.00030 -0.00001    -0.00 ns     0.00
  d    1.4775   0.3218    0.0166   0.0005  -0.00083 -0.00001    -0.00 cor    0.00
  f    0.3699   0.0596    0.0036   0.0004  -0.00019  0.00001   -0.01
 sum   3.5367   2.9681    0.0292  -0.0000  -0.00071 -0.00001    -1.01 v+c   -1.00
 E_band         1.28634539 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1657   0.5636    0.0003  -0.0003  -0.00000  0.00000    -1.37 s      0.55
  p    2.6628   0.6619   -0.0125  -0.0003   0.00008 -0.00002    -0.03 ns    -0.00
  d   17.3205   2.6044   -0.3825  -0.0057   0.01807 -0.00022    -0.03 cor    0.55
  f    0.3788   0.0666    0.0035   0.0003  -0.00014  0.00001   -0.00
 sum  20.5278   3.8965   -0.3912  -0.0059   0.01802 -0.00023    -1.43 v+c   -0.89
 E_band         2.21885165 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0004  -0.0005  -0.00000  0.00000    -2.99 s      2.84
  p    2.4766   0.7278   -0.0068  -0.0008   0.00014 -0.00002    -0.01 ns    -0.02
  d   17.7956   3.5920   -0.2014  -0.0286   0.00666  0.00041     0.21 cor    2.83
  f    0.3654   0.0633    0.0034   0.0003  -0.00014  0.00001   -0.00
 sum  20.7982   4.9896   -0.2043  -0.0296   0.00666  0.00040    -2.79 v+c    0.04
 E_band         2.86842424 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0005  -0.0008  -0.00000  0.00000    -4.66 s      5.71
  p    2.4096   0.7692   -0.0041  -0.0012   0.00016 -0.00001    -0.00 ns    -0.03
  d   16.2519   4.5988    0.1447  -0.0565  -0.01271  0.00050     0.42 cor    5.69
  f    0.3523   0.0605    0.0033   0.0003  -0.00014  0.00001   -0.00
 sum  19.1739   6.0683    0.1444  -0.0582  -0.01269  0.00049    -4.24 v+c    1.45
 E_band         3.50215223 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   1.0404    0.0036   0.0002  -0.00000 -0.00000     0.73 s      0.02
  p    1.4924   1.5392    0.0089  -0.0002  -0.00016  0.00001     0.00 ns    -0.00
  d    1.9194   0.3695   -0.0073  -0.0009   0.00063 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0011  -0.0003   0.00006 -0.00000    0.00
 sum   3.9898   3.0118    0.0041  -0.0012   0.00053  0.00000     0.75 v+c    0.77
 E_band         1.26498014 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0031  -0.0001  -0.00000  0.00000    -0.36 s      0.14
  p    2.0721   0.7246    0.0043  -0.0008  -0.00020  0.00001     0.01 ns    -0.00
  d   11.9337   2.5905    0.1385  -0.0014  -0.00627  0.00006     0.02 cor    0.14
  f    0.3699   0.0687   -0.0009  -0.0003   0.00005 -0.00000    0.00
 sum  14.5925   3.9358    0.1450  -0.0026  -0.00642  0.00007    -0.32 v+c   -0.18
 E_band         2.16199984 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0032   0.0001  -0.00000 -0.00000     0.56 s     -1.05
  p    1.9751   0.7830    0.0052  -0.0005  -0.00020  0.00001     0.01 ns     0.01
  d   16.7961   3.5852    0.2523   0.0106  -0.00798 -0.00029    -0.12 cor   -1.04
  f    0.3551   0.0657   -0.0010  -0.0003   0.00005 -0.00000    0.00
 sum  19.3454   5.0266    0.2597   0.0099  -0.00813 -0.00029     0.45 v+c   -0.59
 E_band         2.80463076 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0031   0.0012  -0.00000 -0.00000     7.34 s    -12.78
  p    1.9601   0.8148    0.0035   0.0012  -0.00017 -0.00001    -0.03 ns     0.06
  d   21.2587   4.6078    0.3052   0.1267   0.04256 -0.00177    -1.21 cor  -12.72
  f    0.3410   0.0627   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum  23.7847   6.1068    0.3110   0.1290   0.04244 -0.00178     6.10 v+c   -6.62
 E_band         3.45555157 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2908   9.0000             0.0091           -0.00028
 E_band         4.88407662 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968056083295608     
 <SCF>:   QEL    21.896537567296907     
 <SCF>:   QEL    22.989642821892406     
 <SCF>:   QEL    24.068272588171745     
 <SCF>:   QEL    13.011778110636126     
 <SCF>:   QEL    21.935759856117826     
 <SCF>:   QEL    23.026569009151103     
 <SCF>:   QEL    24.106825302456294     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96806  -0.03194   0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06827   0.06827  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01178   0.01178   0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02657   0.02657  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10683   0.10683   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211402

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750887
 *******************************************************************************

     rms-error for type  1:  V =  1.7196D-05     B =  1.3994D-05
     rms-error for type  2:  V =  3.4471D-05     B =  2.9462D-05
     rms-error for type  3:  V =  1.1009D-05     B =  1.1299D-04
     rms-error for type  4:  V =  9.7578D-06     B =  8.5292D-05
     rms-error for type  5:  V =  2.1948D-05     B =  1.2627D-05
     rms-error for type  6:  V =  9.4838D-06     B =  9.8980D-06
     rms-error for type  7:  V =  8.0403D-06     B =  3.9770D-05
     rms-error for type  8:  V =  1.5535D-05     B =  1.6250D-04
     iter.  74     average:  V =  3.4471D-05     B =  1.6250D-04

     execution time for last iteration        13.698 sec


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


 *******************************************************************************
  74 ERR 0.345E-04 0.162E-03 EF  0.69921 -0.00000 D  30.291 M   0.0091  -0.0003
     ETOT      -3090.30211402    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388225     2     2    core     -
          Al     1  13   2  s  1/2      -6.751616     2     4    core     -
          Al     1  13   2  p  1/2      -3.994701
          Al     1  13   2  p  3/2      -3.962377     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622523     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133193     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689035
          Ti     2  22   2  p  3/2     -31.266035     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370499     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686581
          Ti     2  22   3  p  3/2      -1.638478     6    18    core     -

          V      3  23   1  s  1/2    -392.031475     2     2    core     -
          V      3  23   2  s  1/2     -42.986864     2     4    core     -
          V      3  23   2  p  1/2     -36.111216
          V      3  23   2  p  3/2     -35.590924     6    10    core     -
          V      3  23   3  s  1/2      -3.933652     2    12    core     -
          V      3  23   3  p  1/2      -2.077470
          V      3  23   3  p  3/2      -2.016038     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204639     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050036     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738250
          Cr     4  24   2  p  3/2     -40.104658     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489605     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459303
          Cr     4  24   3  p  3/2      -2.382594     6    18    core     -

          Al     5  13   1  s  1/2    -109.410852     2     2    core     -
          Al     5  13   2  s  1/2      -6.768310     2     4    core     -
          Al     5  13   2  p  1/2      -4.011594
          Al     5  13   2  p  3/2      -3.979241     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647123     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159794     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715416
          Ti     6  22   2  p  3/2     -31.292427     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391062     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705556
          Ti     6  22   3  p  3/2      -1.657295     6    18    core     -

          V      7  23   1  s  1/2    -392.054631     2     2    core     -
          V      7  23   2  s  1/2     -43.010588     2     4    core     -
          V      7  23   2  p  1/2     -36.134866
          V      7  23   2  p  3/2     -35.614577     6    10    core     -
          V      7  23   3  s  1/2      -3.953409     2    12    core     -
          V      7  23   3  p  1/2      -2.096143
          V      7  23   3  p  3/2      -2.034584     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219470     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063955     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752241
          Cr     8  24   2  p  3/2     -40.118643     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501984     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471089
          Cr     8  24   3  p  3/2      -2.394304     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38822954      -345271.654    -0.997
   1   1s1/2  1/2  -1   2    -109.38821949       345271.661     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162185       -23337.705    -1.000
   1   2s1/2  1/2  -1   3      -6.75161073        23337.701     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238386        -3544.022    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237950        -1181.741    -0.333
   1   2p1/2 -1/2   1   5      -3.99469887        -6005.033     0.333
   1   2p3/2  1/2  -2   3      -3.96237514         1180.941     0.334
   1   2p1/2  1/2   1   3      -3.99470323         6005.832    -0.333
   1   2p3/2  3/2  -2   3      -3.96237078         3544.023     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    -355.62252391     -1761355.395    -0.992
   2   1s1/2  1/2  -1   2    -355.62252134      1761355.406     0.992
                                                      0.011    -0.000

   2   2s1/2 -1/2  -1   8     -38.13324527      -154129.477    -0.999
   2   2s1/2  1/2  -1   3     -38.13313995       154130.041     0.999
                                                      0.564    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607705       -25846.376    -0.998
   2   2p3/2 -1/2  -2   3     -31.26604902        -8616.909    -0.333
   2   2p1/2 -1/2   1   5     -31.68902124       -45066.640     0.332
   2   2p3/2  1/2  -2   3     -31.26602101         8614.041     0.333
   2   2p1/2  1/2   1   3     -31.68904873        45069.411    -0.332
   2   2p3/2  3/2  -2   2     -31.26599299        25846.472     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37065144       -21222.690    -1.000
   2   3s1/2  1/2  -1   3      -3.37034690        21222.581     1.000
                                                     -0.109     0.000

   2   3p3/2 -3/2  -2  14      -1.63862811        -2966.703    -1.000
   2   3p3/2 -1/2  -2   4      -1.63852784         -994.130    -0.328
   2   3p1/2 -1/2   1   5      -1.68653132        -5182.420     0.328
   2   3p3/2  1/2  -2   3      -1.63842799          983.756     0.339
   2   3p1/2  1/2   1   3      -1.68663136         5192.822    -0.339
   2   3p3/2  3/2  -2   3      -1.63832854         2966.674     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.462
                                      (S)             0.466
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000211

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03147760     -2023733.231    -0.991
   3   1s1/2  1/2  -1   2    -392.03147305      2023733.318     0.991
                                                      0.087    -0.000

   3   2s1/2 -1/2  -1   7     -42.98717713      -180156.193    -0.998
   3   2s1/2  1/2  -1   3     -42.98655029       180159.637     0.998
                                                      3.444    -0.000

   3   2p3/2 -3/2  -2   9     -35.59117133       -30275.799    -0.998
   3   2p3/2 -1/2  -2   3     -35.59100658       -10100.070    -0.332
   3   2p1/2 -1/2   1   5     -36.11113592       -53005.720     0.331
   3   2p3/2  1/2  -2   3     -35.59084193        10084.013     0.334
   3   2p1/2  1/2   1   3     -36.11129715        53021.187    -0.333
   3   2p3/2  3/2  -2   3     -35.59067739        30276.382     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93446642       -25389.176    -1.000
   3   3s1/2  1/2  -1   3      -3.93283739        25388.097     1.000
                                                     -1.078     0.000

   3   3p3/2 -3/2  -2  14      -2.01683470        -3599.501    -1.000
   3   3p3/2 -1/2  -2   4      -2.01629410        -1227.037    -0.310
   3   3p1/2 -1/2   1   5      -2.07721285        -6294.999     0.310
   3   3p3/2  1/2  -2   4      -2.01576296         1174.531     0.356
   3   3p1/2  1/2   1   4      -2.07774559         6347.752    -0.356
   3   3p3/2  3/2  -2   3      -2.01524079         3599.248     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.439
                                      (S)             2.453
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000476

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20464468     -2312159.320    -0.990
   4   1s1/2  1/2  -1   2    -430.20463262      2312159.568     0.990
                                                      0.247    -0.000

   4   2s1/2 -1/2  -1   7     -48.05076989      -209104.919    -0.998
   4   2s1/2  1/2  -1   3     -48.04930174       209113.071     0.998
                                                      8.152    -0.000

   4   2p3/2 -3/2  -2   9     -40.10523426       -35185.809    -0.998
   4   2p3/2 -1/2  -2   3     -40.10484990       -11746.755    -0.331
   4   2p1/2 -1/2   1   5     -40.73806314       -61865.811     0.330
   4   2p3/2  1/2  -2   3     -40.10446599        11711.005     0.334
   4   2p1/2  1/2   1   3     -40.73843859        61900.164    -0.333
   4   2p3/2  3/2  -2   3     -40.10408254        35187.185     0.998
                                                     -0.021    -0.000

   4   3s1/2 -1/2  -1  11      -4.49133032       -29941.777    -1.000
   4   3s1/2  1/2  -1   3      -4.48787874        29938.270     1.000
                                                     -3.507     0.000

   4   3p3/2 -3/2  -2  14      -2.38427256        -4284.851    -1.000
   4   3p3/2 -1/2  -2   4      -2.38312059        -1484.311    -0.293
   4   3p1/2 -1/2   1   5      -2.45877464        -7505.847     0.293
   4   3p3/2  1/2  -2   4      -2.38200282         1378.740     0.371
   4   3p1/2  1/2   1   4      -2.45989747         7612.208    -0.371
   4   3p3/2  3/2  -2   3      -2.38091636         4284.061     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.870
                                      (S)             4.892
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000401

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085063      -345275.146    -0.997
   5   1s1/2  1/2  -1   2    -109.41085413       345275.155     0.997
                                                      0.009    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830906       -23350.199    -1.000
   5   2s1/2  1/2  -1   2      -6.76831108        23350.209     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924026        -3547.013    -1.000
   5   2p3/2 -1/2  -2   4      -3.97924091        -1182.279    -0.333
   5   2p1/2 -1/2   1   6      -4.01159463        -6010.510     0.333
   5   2p3/2  1/2  -2   3      -3.97924155         1182.397     0.333
   5   2p1/2  1/2   1   3      -4.01159398         6010.389    -0.333
   5   2p3/2  3/2  -2   2      -3.97924220         3547.015     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64712576     -1761353.760    -0.992
   6   1s1/2  1/2  -1   2    -355.64712001      1761353.786     0.992
                                                      0.026    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980109      -154128.706    -0.999
   6   2s1/2  1/2  -1   2     -38.15978711       154128.754     0.999
                                                      0.048    -0.000

   6   2p3/2 -3/2  -2  10     -31.29243381       -25845.892    -0.998
   6   2p3/2 -1/2  -2   3     -31.29242933        -8615.529    -0.333
   6   2p1/2 -1/2   1   5     -31.71541427       -45066.856     0.332
   6   2p3/2  1/2  -2   3     -31.29242484         8615.069     0.333
   6   2p1/2  1/2   1   3     -31.71541872        45067.309    -0.332
   6   2p3/2  3/2  -2   2     -31.29242036        25845.900     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108555       -21256.153    -1.000
   6   3s1/2  1/2  -1   3      -3.39103857        21256.195     1.000
                                                      0.042    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732090        -2974.424    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730395         -992.357    -0.332
   6   3p1/2 -1/2   1   5      -1.70554768        -5199.998     0.332
   6   3p3/2  1/2  -2   3      -1.65728702          990.601     0.334
   6   3p1/2  1/2   1   3      -1.70556453         5201.736    -0.334
   6   3p3/2  3/2  -2   3      -1.65727009         2974.441     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.115
                                      (S)             0.116
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000107

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05463275     -2023733.570    -0.991
   7   1s1/2  1/2  -1   2    -392.05462920      2023733.556     0.991
                                                     -0.015     0.000

   7   2s1/2 -1/2  -1   7     -43.01046556      -180158.723    -0.998
   7   2s1/2  1/2  -1   3     -43.01071099       180157.350     0.998
                                                     -1.374     0.000

   7   2p3/2 -3/2  -2   9     -35.61448090       -30276.085    -0.998
   7   2p3/2 -1/2  -2   3     -35.61454464       -10088.883    -0.333
   7   2p1/2 -1/2   1   5     -36.13489706       -53016.226     0.332
   7   2p3/2  1/2  -2   3     -35.61460840        10095.100     0.332
   7   2p1/2  1/2   1   3     -36.13483468        53010.245    -0.331
   7   2p3/2  3/2  -2   3     -35.61467218        30275.852     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95309402       -25413.686    -1.000
   7   3s1/2  1/2  -1   3      -3.95372441        25414.162     1.000
                                                      0.476    -0.000

   7   3p3/2 -3/2  -2  14      -2.03427759        -3605.479    -1.000
   7   3p3/2 -1/2  -2   4      -2.03448066        -1191.897    -0.342
   7   3p1/2 -1/2   1   5      -2.09624700        -6342.856     0.342
   7   3p3/2  1/2  -2   3      -2.03468507         1212.088     0.324
   7   3p1/2  1/2   1   3      -2.09604186         6322.549    -0.324
   7   3p3/2  3/2  -2   3      -2.03489085         3605.597     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.908
                                      (S)            -0.913
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000123

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21946160     -2312162.402    -0.990
   8   1s1/2  1/2  -1   2    -430.21947743      2312161.869     0.990
                                                     -0.533     0.000

   8   2s1/2 -1/2  -1   7     -48.06231701      -209119.372    -0.998
   8   2s1/2  1/2  -1   3     -48.06559324       209101.130     0.998
                                                    -18.242     0.000

   8   2p3/2 -3/2  -2   9     -40.11735948       -35188.354    -0.998
   8   2p3/2 -1/2  -2   4     -40.11821265       -11689.347    -0.336
   8   2p1/2 -1/2   1   5     -40.75266175       -61921.620     0.335
   8   2p3/2  1/2  -2   3     -40.11906807        11769.003     0.329
   8   2p1/2  1/2   1   3     -40.75182526        61845.091    -0.328
   8   2p3/2  3/2  -2   3     -40.11992575        35185.273     0.998
                                                      0.047     0.000

   8   3s1/2 -1/2  -1  11      -4.49814364       -29949.096    -1.000
   8   3s1/2  1/2  -1   3      -4.50582464        29957.046     1.000
                                                      7.950    -0.000

   8   3p3/2 -3/2  -2  14      -2.39057205        -4287.046    -1.000
   8   3p3/2 -1/2  -2   4      -2.39290351        -1328.180    -0.415
   8   3p1/2 -1/2   1   5      -2.47249540        -7670.329     0.415
   8   3p3/2  1/2  -2   4      -2.39538099         1563.641     0.243
   8   3p1/2  1/2   1   4      -2.47000647         7433.070    -0.242
   8   3p3/2  3/2  -2   3      -2.39803587         4288.844     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -10.778
                                      (S)           -10.825
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000725


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324725732
                  INT       -0.0324725732     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000820000
                  INT       -0.0000820000     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000020609
                  INT        0.0000020609     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240896114
                  INT       -0.0240896114     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002559839
                  INT       -0.0002559839     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000486573
                  INT       -0.0000486573     RAT   1.0000000000
 IT   3  charge   DNS        0.0010747776
                  INT        0.0010747776     RAT   1.0000000000
 IT   3  spin     DNS       -0.0016847989
                  INT       -0.0016847989     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000332239
                  INT        0.0000332239     RAT   1.0000000000
 IT   4  charge   DNS        0.0152033422
                  INT        0.0152033422     RAT   1.0000000000
 IT   4  spin     DNS       -0.0018478457
                  INT       -0.0018478457     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000053140
                  INT       -0.0000053140     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329309953
                  INT       -0.0329309953     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000950165
                  INT       -0.0000950165     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000065
                  INT       -0.0000000065     RAT   0.9999999940
 IT   6  charge   DNS       -0.0499943131
                  INT       -0.0499943131     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004193693
                  INT       -0.0004193693     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000093830
                  INT        0.0000093830     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436006842
                  INT       -0.0436006842     RAT   1.0000000000
 IT   7  spin     DNS        0.0000347904
                  INT        0.0000347904     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000352896
                  INT       -0.0000352896     RAT   1.0000000000
 IT   8  charge   DNS       -0.0276966869
                  INT       -0.0276966869     RAT   1.0000000000
 IT   8  spin     DNS        0.0028182393
                  INT        0.0028182393     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001732657
                  INT       -0.0001732657     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000742629
 <SCF>:     TOTDOSEF    30.2894088090  TOTDOSEFX   30.2894088090

 <CHRDNS>:  TOTNOS       9.0000742629  DQ           0.0000742629
 <CHRDNS>:  TOTDOS      30.2894088090  TOTDOSX     30.2894088090


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00007426 els.
 E_F CORRECTION     -0.00000245
 NEW FERMI ENERGY    0.69920934


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0006  -0.0003  -0.00000  0.00000    -0.85 s      0.00
  p    1.5608   1.5347    0.0071  -0.0005   0.00026 -0.00001    -0.00 ns     0.00
  d    1.4774   0.3218    0.0142   0.0004  -0.00070 -0.00001    -0.00 cor    0.00
  f    0.3699   0.0596    0.0031   0.0003  -0.00016  0.00000   -0.00
 sum   3.5364   2.9681    0.0250  -0.0000  -0.00060 -0.00001    -0.86 v+c   -0.85
 E_band         1.28633535 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1657   0.5636    0.0002  -0.0002  -0.00000  0.00000    -1.16 s      0.47
  p    2.6624   0.6619   -0.0104  -0.0003   0.00007 -0.00002    -0.02 ns    -0.00
  d   17.3183   2.6044   -0.3255  -0.0048   0.01538 -0.00018    -0.02 cor    0.46
  f    0.3788   0.0666    0.0030   0.0003  -0.00012  0.00001   -0.00
 sum  20.5252   3.8965   -0.3327  -0.0050   0.01533 -0.00020    -1.21 v+c   -0.75
 E_band         2.21884470 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0004  -0.0005  -0.00000  0.00000    -2.55 s      2.45
  p    2.4763   0.7278   -0.0056  -0.0007   0.00012 -0.00002    -0.01 ns    -0.01
  d   17.7929   3.5920   -0.1704  -0.0246   0.00555  0.00036     0.18 cor    2.44
  f    0.3654   0.0633    0.0029   0.0003  -0.00012  0.00001   -0.00
 sum  20.7951   4.9896   -0.1727  -0.0254   0.00555  0.00035    -2.39 v+c    0.05
 E_band         2.86840927 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0005  -0.0007  -0.00000  0.00000    -3.97 s      4.89
  p    2.4093   0.7692   -0.0033  -0.0010   0.00014 -0.00001    -0.00 ns    -0.02
  d   16.2506   4.5988    0.1241  -0.0483  -0.01093  0.00042     0.36 cor    4.87
  f    0.3523   0.0605    0.0028   0.0003  -0.00012  0.00001   -0.00
 sum  19.1722   6.0683    0.1240  -0.0497  -0.01092  0.00042    -3.62 v+c    1.25
 E_band         3.50215139 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0030   0.0002  -0.00000 -0.00000     0.63 s      0.02
  p    1.4922   1.5392    0.0077  -0.0001  -0.00014  0.00001     0.00 ns    -0.00
  d    1.9192   0.3695   -0.0062  -0.0008   0.00055 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0010  -0.0002   0.00005 -0.00000    0.00
 sum   3.9895   3.0118    0.0036  -0.0010   0.00046  0.00000     0.64 v+c    0.66
 E_band         1.26497168 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0027  -0.0001  -0.00000  0.00000    -0.29 s      0.12
  p    2.0718   0.7246    0.0039  -0.0007  -0.00017  0.00001     0.01 ns    -0.00
  d   11.9324   2.5905    0.1185  -0.0011  -0.00535  0.00005     0.02 cor    0.12
  f    0.3699   0.0687   -0.0008  -0.0003   0.00005 -0.00000    0.00
 sum  14.5909   3.9358    0.1243  -0.0022  -0.00548  0.00006    -0.26 v+c   -0.15
 E_band         2.16198480 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0027   0.0001  -0.00000 -0.00000     0.49 s     -0.91
  p    1.9749   0.7830    0.0046  -0.0004  -0.00017  0.00000     0.01 ns     0.00
  d   16.7943   3.5852    0.2157   0.0092  -0.00681 -0.00025    -0.10 cor   -0.91
  f    0.3550   0.0657   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum  19.3433   5.0266    0.2222   0.0086  -0.00694 -0.00025     0.40 v+c   -0.50
 E_band         2.80461111 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0027   0.0011  -0.00000 -0.00000     6.22 s    -10.83
  p    1.9598   0.8148    0.0031   0.0010  -0.00014 -0.00001    -0.02 ns     0.05
  d   21.2648   4.6079    0.2603   0.1075   0.03606 -0.00150    -1.03 cor  -10.78
  f    0.3410   0.0627   -0.0007  -0.0002   0.00005 -0.00000    0.00
 sum  23.7905   6.1069    0.2654   0.1094   0.03596 -0.00151     5.18 v+c   -5.60
 E_band         3.45561463 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2894   9.0000             0.0076           -0.00023
 E_band         4.88407050 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968052429103349     
 <SCF>:   QEL    21.896527318023821     
 <SCF>:   QEL    22.989635065388750     
 <SCF>:   QEL    24.068271320181250     
 <SCF>:   QEL    13.011771704243992     
 <SCF>:   QEL    21.935750511148747     
 <SCF>:   QEL    23.026563433570225     
 <SCF>:   QEL    24.106870150233107     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195   0.00000    1  -0.00714   0.00501
       2   721  22  21.89653  -0.10347  -0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00501
       4   721  24  24.06827   0.06827   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10687   0.10687  -0.00000    2   0.00714  -0.00501

     total energy       -3090.30211415

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750887
 *******************************************************************************

     rms-error for type  1:  V =  4.3129D-05     B =  1.1401D-05
     rms-error for type  2:  V =  7.8371D-05     B =  2.1700D-05
     rms-error for type  3:  V =  4.1073D-05     B =  1.2457D-04
     rms-error for type  4:  V =  1.1837D-05     B =  9.2468D-05
     rms-error for type  5:  V =  1.1129D-04     B =  1.5043D-05
     rms-error for type  6:  V =  1.0844D-04     B =  1.0880D-05
     rms-error for type  7:  V =  5.8488D-05     B =  4.0804D-05
     rms-error for type  8:  V =  3.1522D-04     B =  1.1323D-04
     iter.  75     average:  V =  3.1522D-04     B =  1.2457D-04

     execution time for last iteration        13.613 sec


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


 *******************************************************************************
  75 ERR 0.315E-03 0.125E-03 EF  0.69921 -0.00000 D  30.289 M   0.0076  -0.0002
     ETOT      -3090.30211415    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388225     2     2    core     -
          Al     1  13   2  s  1/2      -6.751617     2     4    core     -
          Al     1  13   2  p  1/2      -3.994702
          Al     1  13   2  p  3/2      -3.962378     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622519     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133192     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689034
          Ti     2  22   2  p  3/2     -31.266034     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370499     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686581
          Ti     2  22   3  p  3/2      -1.638478     6    18    core     -

          V      3  23   1  s  1/2    -392.031472     2     2    core     -
          V      3  23   2  s  1/2     -42.986863     2     4    core     -
          V      3  23   2  p  1/2     -36.111216
          V      3  23   2  p  3/2     -35.590924     6    10    core     -
          V      3  23   3  s  1/2      -3.933653     2    12    core     -
          V      3  23   3  p  1/2      -2.077471
          V      3  23   3  p  3/2      -2.016038     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204633     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050034     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738249
          Cr     4  24   2  p  3/2     -40.104657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489605     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459304
          Cr     4  24   3  p  3/2      -2.382595     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768311     2     4    core     -
          Al     5  13   2  p  1/2      -4.011595
          Al     5  13   2  p  3/2      -3.979242     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647121     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159794     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715417
          Ti     6  22   2  p  3/2     -31.292427     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391063     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705557
          Ti     6  22   3  p  3/2      -1.657296     6    18    core     -

          V      7  23   1  s  1/2    -392.054629     2     2    core     -
          V      7  23   2  s  1/2     -43.010588     2     4    core     -
          V      7  23   2  p  1/2     -36.134866
          V      7  23   2  p  3/2     -35.614576     6    10    core     -
          V      7  23   3  s  1/2      -3.953410     2    12    core     -
          V      7  23   3  p  1/2      -2.096144
          V      7  23   3  p  3/2      -2.034585     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219467     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063957     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752243
          Cr     8  24   2  p  3/2     -40.118644     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501986     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471091
          Cr     8  24   3  p  3/2      -2.394306     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823001      -345271.655    -0.997
   1   1s1/2  1/2  -1   2    -109.38822014       345271.661     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162241       -23337.704    -1.000
   1   2s1/2  1/2  -1   3      -6.75161150        23337.701     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238439        -3544.022    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238010        -1181.734    -0.333
   1   2p1/2 -1/2   1   5      -3.99469955        -6005.040     0.333
   1   2p3/2  1/2  -2   3      -3.96237582         1180.948     0.334
   1   2p1/2  1/2   1   3      -3.99470383         6005.825    -0.333
   1   2p3/2  3/2  -2   3      -3.96237154         3544.023     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    -355.62252056     -1761355.392    -0.992
   2   1s1/2  1/2  -1   2    -355.62251804      1761355.403     0.992
                                                      0.011    -0.000

   2   2s1/2 -1/2  -1   8     -38.13324327      -154129.479    -0.999
   2   2s1/2  1/2  -1   3     -38.13314002       154130.031     0.999
                                                      0.553    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607500       -25846.376    -0.998
   2   2p3/2 -1/2  -2   3     -31.26604753        -8616.881    -0.333
   2   2p1/2 -1/2   1   5     -31.68902027       -45066.665     0.332
   2   2p3/2  1/2  -2   3     -31.26602006         8614.069     0.333
   2   2p1/2  1/2   1   3     -31.68904722        45069.382    -0.332
   2   2p3/2  3/2  -2   2     -31.26599259        25846.470     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37064851       -21222.689    -1.000
   2   3s1/2  1/2  -1   3      -3.37034996        21222.582     1.000
                                                     -0.107     0.000

   2   3p3/2 -3/2  -2  14      -1.63862520        -2966.703    -1.000
   2   3p3/2 -1/2  -2   4      -1.63852691         -994.027    -0.328
   2   3p1/2 -1/2   1   5      -1.68653232        -5182.524     0.328
   2   3p3/2  1/2  -2   3      -1.63842902          983.856     0.339
   2   3p1/2  1/2   1   3      -1.68663040         5192.721    -0.338
   2   3p3/2  3/2  -2   3      -1.63833153         2966.674     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.453
                                      (S)             0.456
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000206

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03147461     -2023733.229    -0.991
   3   1s1/2  1/2  -1   2    -392.03147015      2023733.314     0.991
                                                      0.085    -0.000

   3   2s1/2 -1/2  -1   7     -42.98717136      -180156.218    -0.998
   3   2s1/2  1/2  -1   3     -42.98655514       180159.603     0.998
                                                      3.385    -0.000

   3   2p3/2 -3/2  -2   9     -35.59116640       -30275.803    -0.998
   3   2p3/2 -1/2  -2   3     -35.59100445       -10099.933    -0.332
   3   2p1/2 -1/2   1   5     -36.11113652       -53005.850     0.331
   3   2p3/2  1/2  -2   3     -35.59084259        10084.148     0.334
   3   2p1/2  1/2   1   3     -36.11129502        53021.055    -0.333
   3   2p3/2  3/2  -2   3     -35.59068083        30276.376     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93445324       -25389.167    -1.000
   3   3s1/2  1/2  -1   3      -3.93285179        25388.107     1.000
                                                     -1.060     0.000

   3   3p3/2 -3/2  -2  14      -2.01682176        -3599.499    -1.000
   3   3p3/2 -1/2  -2   4      -2.01629048        -1226.559    -0.310
   3   3p1/2 -1/2   1   5      -2.07721761        -6295.479     0.310
   3   3p3/2  1/2  -2   4      -2.01576833         1174.943     0.356
   3   3p1/2  1/2   1   4      -2.07774134         6347.339    -0.355
   3   3p3/2  3/2  -2   3      -2.01525485         3599.250     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.398
                                      (S)             2.411
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000467

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20463894     -2312159.316    -0.990
   4   1s1/2  1/2  -1   2    -430.20462711      2312159.559     0.990
                                                      0.243    -0.000

   4   2s1/2 -1/2  -1   7     -48.05075570      -209104.982    -0.998
   4   2s1/2  1/2  -1   3     -48.04931332       209112.991     0.998
                                                      8.009    -0.000

   4   2p3/2 -3/2  -2   9     -40.10522236       -35185.819    -0.998
   4   2p3/2 -1/2  -2   3     -40.10484475       -11746.439    -0.331
   4   2p1/2 -1/2   1   5     -40.73806458       -61866.111     0.330
   4   2p3/2  1/2  -2   3     -40.10446758        11711.317     0.334
   4   2p1/2  1/2   1   3     -40.73843345        61899.861    -0.333
   4   2p3/2  3/2  -2   3     -40.10409085        35187.171     0.998
                                                     -0.020    -0.000

   4   3s1/2 -1/2  -1  11      -4.49130073       -29941.746    -1.000
   4   3s1/2  1/2  -1   3      -4.48790964        29938.301     1.000
                                                     -3.445     0.000

   4   3p3/2 -3/2  -2  14      -2.38424377        -4284.844    -1.000
   4   3p3/2 -1/2  -2   4      -2.38311256        -1483.268    -0.294
   4   3p1/2 -1/2   1   5      -2.45878392        -7506.897     0.294
   4   3p3/2  1/2  -2   4      -2.38201433         1379.549     0.371
   4   3p1/2  1/2   1   4      -2.45988711         7611.392    -0.370
   4   3p3/2  3/2  -2   3      -2.38094635         4284.068     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.785
                                      (S)             4.807
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000394

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085179      -345275.147    -0.997
   5   1s1/2  1/2  -1   2    -109.41085524       345275.155     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830983       -23350.199    -1.000
   5   2s1/2  1/2  -1   2      -6.76831181        23350.209     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924104        -3547.013    -1.000
   5   2p3/2 -1/2  -2   4      -3.97924167        -1182.280    -0.333
   5   2p1/2 -1/2   1   6      -4.01159538        -6010.509     0.333
   5   2p3/2  1/2  -2   3      -3.97924230         1182.396     0.333
   5   2p1/2  1/2   1   3      -4.01159474         6010.391    -0.333
   5   2p3/2  3/2  -2   2      -3.97924294         3547.015     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64712423     -1761353.758    -0.992
   6   1s1/2  1/2  -1   2    -355.64711859      1761353.783     0.992
                                                      0.025    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980114      -154128.704    -0.999
   6   2s1/2  1/2  -1   2     -38.15978745       154128.751     0.999
                                                      0.047    -0.000

   6   2p3/2 -3/2  -2  10     -31.29243370       -25845.892    -0.998
   6   2p3/2 -1/2  -2   3     -31.29242930        -8615.524    -0.333
   6   2p1/2 -1/2   1   5     -31.71541432       -45066.859     0.332
   6   2p3/2  1/2  -2   3     -31.29242491         8615.073     0.333
   6   2p1/2  1/2   1   3     -31.71541868        45067.303    -0.332
   6   2p3/2  3/2  -2   2     -31.29242051        25845.899     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108570       -21256.154    -1.000
   6   3s1/2  1/2  -1   3      -3.39103970        21256.195     1.000
                                                      0.041    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732099        -2974.424    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730439         -992.339    -0.332
   6   3p1/2 -1/2   1   5      -1.70554847        -5200.016     0.332
   6   3p3/2  1/2  -2   3      -1.65728780          990.619     0.334
   6   3p1/2  1/2   1   3      -1.70556497         5201.718    -0.334
   6   3p3/2  3/2  -2   3      -1.65727122         2974.441     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.113
                                      (S)             0.114
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000105

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05463070     -2023733.567    -0.991
   7   1s1/2  1/2  -1   2    -392.05462722      2023733.553     0.991
                                                     -0.015     0.000

   7   2s1/2 -1/2  -1   7     -43.01046745      -180158.709    -0.998
   7   2s1/2  1/2  -1   3     -43.01070901       180157.357     0.998
                                                     -1.352     0.000

   7   2p3/2 -3/2  -2   9     -35.61448215       -30276.082    -0.998
   7   2p3/2 -1/2  -2   3     -35.61454489       -10088.931    -0.333
   7   2p1/2 -1/2   1   5     -36.13489629       -53016.177     0.332
   7   2p3/2  1/2  -2   3     -35.61460764        10095.050     0.332
   7   2p1/2  1/2   1   3     -36.13483489        53010.291    -0.331
   7   2p3/2  3/2  -2   3     -35.61467041        30275.853     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95309968       -25413.689    -1.000
   7   3s1/2  1/2  -1   3      -3.95372012        25414.158     1.000
                                                      0.468    -0.000

   7   3p3/2 -3/2  -2  14      -2.03428309        -3605.480    -1.000
   7   3p3/2 -1/2  -2   4      -2.03448297        -1192.052    -0.342
   7   3p1/2 -1/2   1   5      -2.09624600        -6342.701     0.342
   7   3p3/2  1/2  -2   3      -2.03468416         1211.925     0.324
   7   3p1/2  1/2   1   3      -2.09604410         6322.714    -0.324
   7   3p3/2  3/2  -2   3      -2.03488668         3605.597     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.894
                                      (S)            -0.898
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000121

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21945932     -2312162.390    -0.990
   8   1s1/2  1/2  -1   2    -430.21947486      2312161.867     0.990
                                                     -0.523     0.000

   8   2s1/2 -1/2  -1   7     -48.06234917      -209119.196    -0.998
   8   2s1/2  1/2  -1   3     -48.06556486       209101.291     0.998
                                                    -17.905     0.000

   8   2p3/2 -3/2  -2   9     -40.11738461       -35188.324    -0.998
   8   2p3/2 -1/2  -2   4     -40.11822206       -11690.073    -0.336
   8   2p1/2 -1/2   1   5     -40.75265532       -61920.918     0.335
   8   2p3/2  1/2  -2   3     -40.11906167        11768.258     0.329
   8   2p1/2  1/2   1   3     -40.75183429        61845.803    -0.328
   8   2p3/2  3/2  -2   3     -40.11990347        35185.300     0.998
                                                      0.046     0.000

   8   3s1/2 -1/2  -1  11      -4.49821693       -29949.175    -1.000
   8   3s1/2  1/2  -1   3      -4.50575592        29956.978     1.000
                                                      7.804    -0.000

   8   3p3/2 -3/2  -2  14      -2.39064314        -4287.064    -1.000
   8   3p3/2 -1/2  -2   4      -2.39293423        -1329.769    -0.414
   8   3p1/2 -1/2   1   5      -2.47246876        -7668.727     0.414
   8   3p3/2  1/2  -2   4      -2.39536627         1560.843     0.244
   8   3p1/2  1/2   1   4      -2.47002548         7435.888    -0.244
   8   3p3/2  3/2  -2   3      -2.39796894         4288.829     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -10.578
                                      (S)           -10.624
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000711


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324722764
                  INT       -0.0324722764     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000804703
                  INT       -0.0000804703     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000020231
                  INT        0.0000020231     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240905897
                  INT       -0.0240905897     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002510054
                  INT       -0.0002510054     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000477707
                  INT       -0.0000477707     RAT   1.0000000000
 IT   3  charge   DNS        0.0010744516
                  INT        0.0010744516     RAT   1.0000000000
 IT   3  spin     DNS       -0.0016544764
                  INT       -0.0016544764     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000326502
                  INT        0.0000326502     RAT   1.0000000000
 IT   4  charge   DNS        0.0152052406
                  INT        0.0152052406     RAT   1.0000000000
 IT   4  spin     DNS       -0.0018143418
                  INT       -0.0018143418     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000052260
                  INT       -0.0000052260     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329307701
                  INT       -0.0329307701     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000932628
                  INT       -0.0000932628     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000056
                  INT       -0.0000000056     RAT   0.9999999928
 IT   6  charge   DNS       -0.0499938424
                  INT       -0.0499938424     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004116318
                  INT       -0.0004116318     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000092327
                  INT        0.0000092327     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436001653
                  INT       -0.0436001653     RAT   1.0000000000
 IT   7  spin     DNS        0.0000347724
                  INT        0.0000347724     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000346552
                  INT       -0.0000346552     RAT   1.0000000000
 IT   8  charge   DNS       -0.0276979756
                  INT       -0.0276979756     RAT   1.0000000000
 IT   8  spin     DNS        0.0027669995
                  INT        0.0027669995     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001700985
                  INT       -0.0001700985     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000132437
 <SCF>:     TOTDOSEF    30.2900667686  TOTDOSEFX   30.2900667686

 <CHRDNS>:  TOTNOS       9.0000132437  DQ           0.0000132437
 <CHRDNS>:  TOTDOS      30.2900667686  TOTDOSX     30.2900667686


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001324 els.
 E_F CORRECTION     -0.00000044
 NEW FERMI ENERGY    0.69920891


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0006  -0.0003  -0.00000  0.00000    -0.83 s      0.00
  p    1.5609   1.5347    0.0070  -0.0005   0.00025 -0.00001    -0.00 ns     0.00
  d    1.4774   0.3218    0.0139   0.0004  -0.00069 -0.00001    -0.00 cor    0.00
  f    0.3699   0.0596    0.0030   0.0003  -0.00016  0.00000   -0.00
 sum   3.5364   2.9681    0.0245  -0.0000  -0.00059 -0.00001    -0.84 v+c   -0.84
 E_band         1.28633395 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1657   0.5636    0.0002  -0.0002  -0.00000  0.00000    -1.13 s      0.46
  p    2.6625   0.6619   -0.0102  -0.0002   0.00007 -0.00002    -0.02 ns    -0.00
  d   17.3185   2.6044   -0.3196  -0.0047   0.01510 -0.00018    -0.02 cor    0.45
  f    0.3788   0.0666    0.0029   0.0003  -0.00011  0.00001   -0.00
 sum  20.5256   3.8965   -0.3267  -0.0049   0.01505 -0.00019    -1.18 v+c   -0.73
 E_band         2.21884254 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0004  -0.0005  -0.00000  0.00000    -2.51 s      2.41
  p    2.4764   0.7278   -0.0054  -0.0007   0.00012 -0.00002    -0.01 ns    -0.01
  d   17.7934   3.5920   -0.1672  -0.0241   0.00544  0.00035     0.18 cor    2.40
  f    0.3654   0.0633    0.0029   0.0003  -0.00012  0.00001   -0.00
 sum  20.7957   4.9896   -0.1695  -0.0250   0.00543  0.00034    -2.34 v+c    0.05
 E_band         2.86840678 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0004  -0.0007  -0.00000  0.00000    -3.90 s      4.81
  p    2.4094   0.7692   -0.0033  -0.0010   0.00013 -0.00001    -0.00 ns    -0.02
  d   16.2512   4.5988    0.1219  -0.0474  -0.01075  0.00042     0.35 cor    4.79
  f    0.3523   0.0605    0.0028   0.0003  -0.00012  0.00001   -0.00
 sum  19.1729   6.0683    0.1219  -0.0488  -0.01073  0.00041    -3.55 v+c    1.23
 E_band         3.50215056 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0030   0.0002  -0.00000 -0.00000     0.62 s      0.02
  p    1.4923   1.5392    0.0075  -0.0001  -0.00013  0.00001     0.00 ns    -0.00
  d    1.9192   0.3695   -0.0061  -0.0008   0.00054 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0009  -0.0002   0.00005 -0.00000    0.00
 sum   3.9895   3.0118    0.0035  -0.0010   0.00045  0.00000     0.63 v+c    0.65
 E_band         1.26497053 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0026  -0.0001  -0.00000  0.00000    -0.29 s      0.11
  p    2.0719   0.7246    0.0038  -0.0007  -0.00017  0.00001     0.01 ns    -0.00
  d   11.9325   2.5905    0.1164  -0.0011  -0.00526  0.00005     0.02 cor    0.11
  f    0.3699   0.0687   -0.0008  -0.0003   0.00005 -0.00000    0.00
 sum  14.5911   3.9358    0.1221  -0.0021  -0.00538  0.00006    -0.26 v+c   -0.14
 E_band         2.16198330 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0027   0.0001  -0.00000 -0.00000     0.49 s     -0.90
  p    1.9750   0.7830    0.0045  -0.0004  -0.00017  0.00000     0.01 ns     0.00
  d   16.7943   3.5852    0.2119   0.0091  -0.00669 -0.00025    -0.10 cor   -0.89
  f    0.3550   0.0657   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum  19.3435   5.0266    0.2182   0.0085  -0.00681 -0.00024     0.40 v+c   -0.50
 E_band         2.80460901 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0026   0.0010  -0.00000 -0.00000     6.11 s    -10.62
  p    1.9599   0.8148    0.0031   0.0010  -0.00014 -0.00001    -0.02 ns     0.05
  d   21.2654   4.6079    0.2556   0.1055   0.03539 -0.00148    -1.01 cor  -10.58
  f    0.3410   0.0627   -0.0007  -0.0002   0.00005 -0.00000    0.00
 sum  23.7912   6.1069    0.2607   0.1074   0.03530 -0.00149     5.08 v+c   -5.50
 E_band         3.45561919 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2901   9.0000             0.0075           -0.00023
 E_band         4.88406871 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968051907834205     
 <SCF>:   QEL    21.896525010373679     
 <SCF>:   QEL    22.989633823712463     
 <SCF>:   QEL    24.068271269853607     
 <SCF>:   QEL    13.011771701245634     
 <SCF>:   QEL    21.935750431748325     
 <SCF>:   QEL    23.026563646831413     
 <SCF>:   QEL    24.106873116430322     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195   0.00000    1  -0.00715   0.00501
       2   721  22  21.89653  -0.10347   0.00000    1  -0.00715   0.00501
       3   721  23  22.98963  -0.01037   0.00000    1  -0.00715   0.00501
       4   721  24  24.06827   0.06827   0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00715  -0.00501
       8   721  24  24.10687   0.10687  -0.00000    2   0.00715  -0.00501

     total energy       -3090.30211412

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750887
 *******************************************************************************

     rms-error for type  1:  V =  4.9730D-05     B =  1.0817D-05
     rms-error for type  2:  V =  9.9734D-05     B =  2.0094D-05
     rms-error for type  3:  V =  4.7781D-05     B =  1.2457D-04
     rms-error for type  4:  V =  9.6579D-06     B =  9.4019D-05
     rms-error for type  5:  V =  1.1293D-04     B =  1.5468D-05
     rms-error for type  6:  V =  1.1091D-04     B =  1.0769D-05
     rms-error for type  7:  V =  5.6481D-05     B =  4.0760D-05
     rms-error for type  8:  V =  3.2582D-04     B =  1.0783D-04
     iter.  76     average:  V =  3.2582D-04     B =  1.2457D-04

     execution time for last iteration        13.683 sec


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


 *******************************************************************************
  76 ERR 0.326E-03 0.125E-03 EF  0.69921 -0.00000 D  30.290 M   0.0075  -0.0002
     ETOT      -3090.30211412    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388224     2     2    core     -
          Al     1  13   2  s  1/2      -6.751614     2     4    core     -
          Al     1  13   2  p  1/2      -3.994699
          Al     1  13   2  p  3/2      -3.962375     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622557     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133206     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689051
          Ti     2  22   2  p  3/2     -31.266051     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686582
          Ti     2  22   3  p  3/2      -1.638479     6    18    core     -

          V      3  23   1  s  1/2    -392.031503     2     2    core     -
          V      3  23   2  s  1/2     -42.986872     2     4    core     -
          V      3  23   2  p  1/2     -36.111227
          V      3  23   2  p  3/2     -35.590935     6    10    core     -
          V      3  23   3  s  1/2      -3.933650     2    12    core     -
          V      3  23   3  p  1/2      -2.077468
          V      3  23   3  p  3/2      -2.016036     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204682     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050049     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738267
          Cr     4  24   2  p  3/2     -40.104675     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489602     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459301
          Cr     4  24   3  p  3/2      -2.382593     6    18    core     -

          Al     5  13   1  s  1/2    -109.410847     2     2    core     -
          Al     5  13   2  s  1/2      -6.768308     2     4    core     -
          Al     5  13   2  p  1/2      -4.011592
          Al     5  13   2  p  3/2      -3.979239     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647138     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159797     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715421
          Ti     6  22   2  p  3/2     -31.292431     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391060     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705554
          Ti     6  22   3  p  3/2      -1.657294     6    18    core     -

          V      7  23   1  s  1/2    -392.054646     2     2    core     -
          V      7  23   2  s  1/2     -43.010590     2     4    core     -
          V      7  23   2  p  1/2     -36.134870
          V      7  23   2  p  3/2     -35.614580     6    10    core     -
          V      7  23   3  s  1/2      -3.953407     2    12    core     -
          V      7  23   3  p  1/2      -2.096141
          V      7  23   3  p  3/2      -2.034582     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219499     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063955     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752245
          Cr     8  24   2  p  3/2     -40.118646     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501976     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471082
          Cr     8  24   3  p  3/2      -2.394297     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38822948      -345271.654    -0.997
   1   1s1/2  1/2  -1   2    -109.38821873       345271.662     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75161990       -23337.709    -1.000
   1   2s1/2  1/2  -1   3      -6.75160800        23337.704     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238221        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237754        -1181.769    -0.333
   1   2p1/2 -1/2   1   5      -3.99469661        -6005.006     0.333
   1   2p3/2  1/2  -2   3      -3.96237287         1180.914     0.334
   1   2p1/2  1/2   1   3      -3.99470128         6005.861    -0.333
   1   2p3/2  3/2  -2   3      -3.96236821         3544.024     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    -355.62255789     -1761355.421    -0.992
   2   1s1/2  1/2  -1   2    -355.62255513      1761355.432     0.992
                                                      0.012    -0.000

   2   2s1/2 -1/2  -1   8     -38.13326336      -154129.491    -0.999
   2   2s1/2  1/2  -1   3     -38.13314920       154130.102     0.999
                                                      0.611    -0.000

   2   2p3/2 -3/2  -2  10     -31.26609649       -25846.381    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606612        -8617.032    -0.333
   2   2p1/2 -1/2   1   5     -31.68903618       -45066.539     0.332
   2   2p3/2  1/2  -2   3     -31.26603576         8613.924     0.333
   2   2p1/2  1/2   1   3     -31.68906597        45069.542    -0.332
   2   2p3/2  3/2  -2   2     -31.26600540        25846.484     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37066500       -21222.707    -1.000
   2   3s1/2  1/2  -1   3      -3.37033479        21222.590     1.000
                                                     -0.117     0.000

   2   3p3/2 -3/2  -2  14      -1.63864131        -2966.707    -1.000
   2   3p3/2 -1/2  -2   4      -1.63853253         -994.578    -0.327
   2   3p1/2 -1/2   1   5      -1.68652776        -5181.977     0.327
   2   3p3/2  1/2  -2   3      -1.63842424          983.326     0.339
   2   3p1/2  1/2   1   3      -1.68663625         5193.257    -0.339
   2   3p3/2  3/2  -2   3      -1.63831644         2966.675     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.502
                                      (S)             0.506
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000229

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03150507     -2023733.254    -0.991
   3   1s1/2  1/2  -1   2    -392.03150014      2023733.347     0.991
                                                      0.093    -0.000

   3   2s1/2 -1/2  -1   7     -42.98720818      -180156.105    -0.998
   3   2s1/2  1/2  -1   3     -42.98653631       180159.796     0.998
                                                      3.691    -0.000

   3   2p3/2 -3/2  -2   9     -35.59119975       -30275.787    -0.998
   3   2p3/2 -1/2  -2   3     -35.59102315       -10100.651    -0.332
   3   2p1/2 -1/2   1   5     -36.11114097       -53005.177     0.331
   3   2p3/2  1/2  -2   3     -35.59084667        10083.440     0.334
   3   2p1/2  1/2   1   3     -36.11131379        53021.756    -0.333
   3   2p3/2  3/2  -2   3     -35.59067030        30276.411     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93452304       -25389.221    -1.000
   3   3s1/2  1/2  -1   3      -3.93277695        25388.066     1.000
                                                     -1.155     0.000

   3   3p3/2 -3/2  -2  14      -2.01689014        -3599.512    -1.000
   3   3p3/2 -1/2  -2   4      -2.01630997        -1229.073    -0.308
   3   3p1/2 -1/2   1   5      -2.07719327        -6292.956     0.308
   3   3p3/2  1/2  -2   4      -2.01574067         1172.792     0.358
   3   3p1/2  1/2   1   4      -2.07776427         6349.503    -0.357
   3   3p3/2  3/2  -2   3      -2.01518167         3599.240     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.615
                                      (S)             2.629
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000510

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20468828     -2312159.357    -0.990
   4   1s1/2  1/2  -1   2    -430.20467528      2312159.623     0.990
                                                      0.266    -0.000

   4   2s1/2 -1/2  -1   7     -48.05083629      -209104.681    -0.998
   4   2s1/2  1/2  -1   3     -48.04926121       209113.426     0.998
                                                      8.745    -0.000

   4   2p3/2 -3/2  -2   9     -40.10529257       -35185.773    -0.998
   4   2p3/2 -1/2  -2   3     -40.10488016       -11748.069    -0.331
   4   2p1/2 -1/2   1   5     -40.73806615       -61864.577     0.330
   4   2p3/2  1/2  -2   3     -40.10446829        11709.715     0.334
   4   2p1/2  1/2   1   3     -40.73846897        61901.432    -0.333
   4   2p3/2  3/2  -2   3     -40.10405693        35187.249     0.998
                                                     -0.022    -0.000

   4   3s1/2 -1/2  -1  11      -4.49145366       -29941.915    -1.000
   4   3s1/2  1/2  -1   3      -4.48775123        29938.147     1.000
                                                     -3.768     0.000

   4   3p3/2 -3/2  -2  14      -2.38439257        -4284.882    -1.000
   4   3p3/2 -1/2  -2   4      -2.38315431        -1488.659    -0.290
   4   3p1/2 -1/2   1   5      -2.45873702        -7501.472     0.290
   4   3p3/2  1/2  -2   4      -2.38195551         1375.407     0.374
   4   3p1/2  1/2   1   4      -2.45994125         7615.573    -0.374
   4   3p3/2  3/2  -2   3      -2.38079262         4284.032     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      5.220
                                      (S)             5.243
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000430

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084554      -345275.143    -0.997
   5   1s1/2  1/2  -1   2    -109.41084935       345275.152     0.997
                                                      0.009    -0.000

   5   2s1/2 -1/2  -1  12      -6.76830648       -23350.198    -1.000
   5   2s1/2  1/2  -1   2      -6.76830869        23350.209     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97923762        -3547.013    -1.000
   5   2p3/2 -1/2  -2   4      -3.97923833        -1182.273    -0.333
   5   2p1/2 -1/2   1   6      -4.01159212        -6010.516     0.333
   5   2p3/2  1/2  -2   3      -3.97923904         1182.403     0.333
   5   2p1/2  1/2   1   3      -4.01159140         6010.383    -0.333
   5   2p3/2  3/2  -2   2      -3.97923975         3547.015     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.020
                                      (S)             0.020
  *********************************************************


          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    -355.64714088     -1761353.776    -0.992
   6   1s1/2  1/2  -1   2    -355.64713469      1761353.803     0.992
                                                      0.028    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980440      -154128.724    -0.999
   6   2s1/2  1/2  -1   2     -38.15978938       154128.776     0.999
                                                      0.052    -0.000

   6   2p3/2 -3/2  -2  10     -31.29243840       -25845.897    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243358        -8615.548    -0.333
   6   2p1/2 -1/2   1   5     -31.71541828       -45066.847     0.332
   6   2p3/2  1/2  -2   3     -31.29242876         8615.053     0.333
   6   2p1/2  1/2   1   3     -31.71542306        45067.334    -0.332
   6   2p3/2  3/2  -2   2     -31.29242394        25845.905     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108541       -21256.153    -1.000
   6   3s1/2  1/2  -1   3      -3.39103494        21256.199     1.000
                                                      0.045    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732098        -2974.424    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730276         -992.423    -0.332
   6   3p1/2 -1/2   1   5      -1.70554524        -5199.934     0.332
   6   3p3/2  1/2  -2   3      -1.65728456          990.536     0.334
   6   3p1/2  1/2   1   3      -1.70556334         5201.801    -0.334
   6   3p3/2  3/2  -2   3      -1.65726638         2974.442     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.124
                                      (S)             0.125
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000115

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05464818     -2023733.589    -0.991
   7   1s1/2  1/2  -1   2    -392.05464435      2023733.573     0.991
                                                     -0.016     0.000

   7   2s1/2 -1/2  -1   7     -43.01045928      -180158.794    -0.998
   7   2s1/2  1/2  -1   3     -43.01072168       180157.325     0.998
                                                     -1.469     0.000

   7   2p3/2 -3/2  -2   9     -35.61447793       -30276.099    -0.998
   7   2p3/2 -1/2  -2   3     -35.61454608       -10088.670    -0.333
   7   2p1/2 -1/2   1   5     -36.13490296       -53016.442     0.332
   7   2p3/2  1/2  -2   3     -35.61461424        10095.316     0.332
   7   2p1/2  1/2   1   3     -36.13483627        53010.048    -0.331
   7   2p3/2  3/2  -2   3     -35.61468242        30275.849     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95306976       -25413.670    -1.000
   7   3s1/2  1/2  -1   3      -3.95374374        25414.178     1.000
                                                      0.509    -0.000

   7   3p3/2 -3/2  -2  14      -2.03425406        -3605.475    -1.000
   7   3p3/2 -1/2  -2   4      -2.03447106        -1191.220    -0.343
   7   3p1/2 -1/2   1   5      -2.09625195        -6343.537     0.342
   7   3p3/2  1/2  -2   3      -2.03468960         1212.807     0.324
   7   3p1/2  1/2   1   3      -2.09603263         6321.826    -0.324
   7   3p3/2  3/2  -2   3      -2.03490972         3605.601     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.971
                                      (S)            -0.976
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000131

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21949066     -2312162.467    -0.990
   8   1s1/2  1/2  -1   2    -430.21950765      2312161.894     0.990
                                                     -0.573     0.000

   8   2s1/2 -1/2  -1   7     -48.06219234      -209120.121    -0.998
   8   2s1/2  1/2  -1   3     -48.06571866       209100.487     0.998
                                                    -19.635     0.000

   8   2p3/2 -3/2  -2   9     -40.11726514       -35188.485    -0.998
   8   2p3/2 -1/2  -2   4     -40.11818325       -11686.349    -0.336
   8   2p1/2 -1/2   1   5     -40.75269789       -61924.526     0.335
   8   2p3/2  1/2  -2   3     -40.11910396        11772.085     0.329
   8   2p1/2  1/2   1   3     -40.75179756        61842.155    -0.328
   8   2p3/2  3/2  -2   3     -40.12002729        35185.168     0.998
                                                      0.050     0.000

   8   3s1/2 -1/2  -1  11      -4.49784210       -29948.780    -1.000
   8   3s1/2  1/2  -1   3      -4.50611002        29957.331     1.000
                                                      8.551    -0.000

   8   3p3/2 -3/2  -2  14      -2.39027944        -4286.975    -1.000
   8   3p3/2 -1/2  -2   4      -2.39277672        -1321.722    -0.421
   8   3p1/2 -1/2   1   5      -2.47260785        -7676.848     0.421
   8   3p3/2  1/2  -2   4      -2.39544180         1575.334     0.235
   8   3p1/2  1/2   1   4      -2.46993046         7421.303    -0.235
   8   3p3/2  3/2  -2   3      -2.39831377         4288.909     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -11.606
                                      (S)           -11.657
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000780


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324709585
                  INT       -0.0324709585     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000883977
                  INT       -0.0000883977     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000022166
                  INT        0.0000022166     RAT   1.0000000000
 IT   2  charge   DNS       -0.0241025302
                  INT       -0.0241025302     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002754951
                  INT       -0.0002754951     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000523747
                  INT       -0.0000523747     RAT   1.0000000000
 IT   3  charge   DNS        0.0010711515
                  INT        0.0010711515     RAT   1.0000000000
 IT   3  spin     DNS       -0.0018105434
                  INT       -0.0018105434     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000356203
                  INT        0.0000356203     RAT   1.0000000000
 IT   4  charge   DNS        0.0152027794
                  INT        0.0152027794     RAT   1.0000000000
 IT   4  spin     DNS       -0.0019871232
                  INT       -0.0019871232     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000056487
                  INT       -0.0000056487     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329306715
                  INT       -0.0329306715     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001022510
                  INT       -0.0001022510     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000133
                  INT       -0.0000000133     RAT   1.0000000022
 IT   6  charge   DNS       -0.0499933030
                  INT       -0.0499933030     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004516054
                  INT       -0.0004516054     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000100354
                  INT        0.0000100354     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435956728
                  INT       -0.0435956728     RAT   1.0000000000
 IT   7  spin     DNS        0.0000350041
                  INT        0.0000350041     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000379006
                  INT       -0.0000379006     RAT   1.0000000000
 IT   8  charge   DNS       -0.0276803230
                  INT       -0.0276803230     RAT   1.0000000000
 IT   8  spin     DNS        0.0030300551
                  INT        0.0030300551     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001862967
                  INT       -0.0001862967     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999421950
 <SCF>:     TOTDOSEF    30.2912669614  TOTDOSEFX   30.2912669614

 <CHRDNS>:  TOTNOS       8.9999421950  DQ          -0.0000578050
 <CHRDNS>:  TOTDOS      30.2912669614  TOTDOSX     30.2912669614


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00005781 els.
 E_F CORRECTION      0.00000191
 NEW FERMI ENERGY    0.69921082


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0007  -0.0003  -0.00000  0.00000    -0.91 s      0.00
  p    1.5610   1.5347    0.0076  -0.0005   0.00028 -0.00001    -0.00 ns     0.00
  d    1.4774   0.3218    0.0152   0.0005  -0.00075 -0.00001    -0.00 cor    0.00
  f    0.3699   0.0596    0.0033   0.0003  -0.00017  0.00000   -0.00
 sum   3.5366   2.9681    0.0268  -0.0000  -0.00065 -0.00001    -0.92 v+c   -0.92
 E_band         1.28634086 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1657   0.5636    0.0003  -0.0002  -0.00000  0.00000    -1.25 s      0.51
  p    2.6628   0.6619   -0.0113  -0.0003   0.00007 -0.00002    -0.02 ns    -0.00
  d   17.3198   2.6044   -0.3500  -0.0052   0.01653 -0.00020    -0.03 cor    0.50
  f    0.3788   0.0666    0.0032   0.0003  -0.00012  0.00001   -0.00
 sum  20.5272   3.8965   -0.3578  -0.0054   0.01648 -0.00021    -1.31 v+c   -0.80
 E_band         2.21883694 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0004  -0.0005  -0.00000  0.00000    -2.75 s      2.63
  p    2.4766   0.7278   -0.0061  -0.0007   0.00013 -0.00002    -0.01 ns    -0.01
  d   17.7952   3.5920   -0.1836  -0.0264   0.00600  0.00038     0.20 cor    2.61
  f    0.3654   0.0633    0.0031   0.0003  -0.00013  0.00001   -0.00
 sum  20.7978   4.9896   -0.1861  -0.0273   0.00600  0.00037    -2.57 v+c    0.05
 E_band         2.86841061 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0005  -0.0007  -0.00000  0.00000    -4.26 s      5.24
  p    2.4096   0.7692   -0.0037  -0.0011   0.00015 -0.00001    -0.00 ns    -0.02
  d   16.2522   4.5988    0.1328  -0.0518  -0.01171  0.00046     0.39 cor    5.22
  f    0.3523   0.0605    0.0030   0.0003  -0.00013  0.00001   -0.00
 sum  19.1742   6.0683    0.1326  -0.0534  -0.01169  0.00045    -3.88 v+c    1.34
 E_band         3.50215327 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0033   0.0002  -0.00000 -0.00000     0.67 s      0.02
  p    1.4924   1.5392    0.0082  -0.0002  -0.00015  0.00001     0.00 ns    -0.00
  d    1.9193   0.3695   -0.0067  -0.0008   0.00058 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0010  -0.0003   0.00005 -0.00000    0.00
 sum   3.9898   3.0118    0.0038  -0.0011   0.00049  0.00000     0.69 v+c    0.71
 E_band         1.26497586 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0029  -0.0001  -0.00000  0.00000    -0.32 s      0.12
  p    2.0721   0.7246    0.0041  -0.0007  -0.00018  0.00001     0.01 ns    -0.00
  d   11.9333   2.5905    0.1272  -0.0012  -0.00575  0.00006     0.02 cor    0.12
  f    0.3699   0.0687   -0.0008  -0.0003   0.00005 -0.00000    0.00
 sum  14.5921   3.9357    0.1333  -0.0023  -0.00588  0.00006    -0.28 v+c   -0.16
 E_band         2.16198981 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0029   0.0001  -0.00000 -0.00000     0.52 s     -0.98
  p    1.9751   0.7830    0.0049  -0.0005  -0.00019  0.00001     0.01 ns     0.01
  d   16.7954   3.5852    0.2316   0.0099  -0.00731 -0.00027    -0.11 cor   -0.97
  f    0.3551   0.0657   -0.0009  -0.0003   0.00005 -0.00000    0.00
 sum  19.3447   5.0266    0.2385   0.0092  -0.00745 -0.00027     0.43 v+c   -0.54
 E_band         2.80462168 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0029   0.0011  -0.00000 -0.00000     6.70 s    -11.66
  p    1.9601   0.8148    0.0033   0.0011  -0.00015 -0.00001    -0.02 ns     0.05
  d   21.2625   4.6079    0.2796   0.1157   0.03882 -0.00162    -1.11 cor  -11.61
  f    0.3410   0.0627   -0.0007  -0.0002   0.00005 -0.00000    0.00
 sum  23.7885   6.1069    0.2851   0.1177   0.03872 -0.00163     5.57 v+c   -6.03
 E_band         3.45560551 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2913   9.0000             0.0082           -0.00025
 E_band         4.88407618 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968054393824380     
 <SCF>:   QEL    21.896510591105748     
 <SCF>:   QEL    22.989627024076405     
 <SCF>:   QEL    24.068272269572645     
 <SCF>:   QEL    13.011772060481887     
 <SCF>:   QEL    21.935749500064713     
 <SCF>:   QEL    23.026567095484140     
 <SCF>:   QEL    24.106876719954119     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195  -0.00000    1  -0.00715   0.00501
       2   721  22  21.89651  -0.10349  -0.00000    1  -0.00715   0.00501
       3   721  23  22.98963  -0.01037  -0.00000    1  -0.00715   0.00501
       4   721  24  24.06827   0.06827   0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00715  -0.00501
       7   721  23  23.02657   0.02657   0.00000    2   0.00715  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00715  -0.00501

     total energy       -3090.30211402

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750887
 *******************************************************************************

     rms-error for type  1:  V =  6.2231D-05     B =  1.5552D-05
     rms-error for type  2:  V =  2.5730D-04     B =  3.2238D-05
     rms-error for type  3:  V =  1.1980D-04     B =  1.2802D-04
     rms-error for type  4:  V =  5.1038D-05     B =  8.2166D-05
     rms-error for type  5:  V =  1.4779D-04     B =  1.2807D-05
     rms-error for type  6:  V =  1.6940D-04     B =  1.2135D-05
     rms-error for type  7:  V =  5.9187D-05     B =  4.3221D-05
     rms-error for type  8:  V =  4.5011D-04     B =  1.3957D-04
     iter.  77     average:  V =  4.5011D-04     B =  1.3957D-04

     execution time for last iteration        13.682 sec


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


 *******************************************************************************
  77 ERR 0.450E-03 0.140E-03 EF  0.69921  0.00000 D  30.291 M   0.0082  -0.0003
     ETOT      -3090.30211402    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388230     2     2    core     -
          Al     1  13   2  s  1/2      -6.751620     2     4    core     -
          Al     1  13   2  p  1/2      -3.994705
          Al     1  13   2  p  3/2      -3.962381     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622544     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133204     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689048
          Ti     2  22   2  p  3/2     -31.266048     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686581
          Ti     2  22   3  p  3/2      -1.638478     6    18    core     -

          V      3  23   1  s  1/2    -392.031493     2     2    core     -
          V      3  23   2  s  1/2     -42.986875     2     4    core     -
          V      3  23   2  p  1/2     -36.111229
          V      3  23   2  p  3/2     -35.590936     6    10    core     -
          V      3  23   3  s  1/2      -3.933656     2    12    core     -
          V      3  23   3  p  1/2      -2.077474
          V      3  23   3  p  3/2      -2.016042     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204659     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050048     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738264
          Cr     4  24   2  p  3/2     -40.104672     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489610     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459308
          Cr     4  24   3  p  3/2      -2.382599     6    18    core     -

          Al     5  13   1  s  1/2    -109.410856     2     2    core     -
          Al     5  13   2  s  1/2      -6.768314     2     4    core     -
          Al     5  13   2  p  1/2      -4.011598
          Al     5  13   2  p  3/2      -3.979245     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647134     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159801     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715424
          Ti     6  22   2  p  3/2     -31.292435     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391066     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705560
          Ti     6  22   3  p  3/2      -1.657300     6    18    core     -

          V      7  23   1  s  1/2    -392.054639     2     2    core     -
          V      7  23   2  s  1/2     -43.010594     2     4    core     -
          V      7  23   2  p  1/2     -36.134872
          V      7  23   2  p  3/2     -35.614582     6    10    core     -
          V      7  23   3  s  1/2      -3.953414     2    12    core     -
          V      7  23   3  p  1/2      -2.096148
          V      7  23   3  p  3/2      -2.034589     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219511     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063993     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752280
          Cr     8  24   2  p  3/2     -40.118681     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502006     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471109
          Cr     8  24   3  p  3/2      -2.394324     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823384      -345271.656    -0.997
   1   1s1/2  1/2  -1   2    -109.38822574       345271.661     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162440       -23337.707    -1.000
   1   2s1/2  1/2  -1   3      -6.75161546        23337.704     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238635        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238285        -1181.663    -0.333
   1   2p1/2 -1/2   1   5      -3.99470308        -6005.113     0.333
   1   2p3/2  1/2  -2   3      -3.96237934         1181.020     0.333
   1   2p1/2  1/2   1   3      -3.99470658         6005.755    -0.333
   1   2p3/2  3/2  -2   2      -3.96237584         3544.024     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    -355.62254537     -1761355.409    -0.992
   2   1s1/2  1/2  -1   2    -355.62254334      1761355.417     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13324758      -154129.548    -0.999
   2   2s1/2  1/2  -1   3     -38.13316077       154130.013     0.999
                                                      0.465    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608239       -25846.389    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605931        -8616.658    -0.333
   2   2p1/2 -1/2   1   5     -31.68903650       -45066.892     0.332
   2   2p3/2  1/2  -2   3     -31.26603622         8614.295     0.333
   2   2p1/2  1/2   1   3     -31.68905914        45069.175    -0.332
   2   2p3/2  3/2  -2   2     -31.26601314        25846.468     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37062538       -21222.701    -1.000
   2   3s1/2  1/2  -1   3      -3.37037435        21222.610     1.000
                                                     -0.090     0.000

   2   3p3/2 -3/2  -2  14      -1.63860193        -2966.705    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851935         -993.205    -0.329
   2   3p1/2 -1/2   1   5      -1.68654020        -5183.356     0.329
   2   3p3/2  1/2  -2   3      -1.63843705          984.654     0.338
   2   3p1/2  1/2   1   3      -1.68662266         5191.930    -0.338
   2   3p3/2  3/2  -2   3      -1.63835502         2966.680     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.381
                                      (S)             0.384
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000173

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03149491     -2023733.247    -0.991
   3   1s1/2  1/2  -1   2    -392.03149129      2023733.320     0.991
                                                      0.073    -0.000

   3   2s1/2 -1/2  -1   7     -42.98713902      -180156.478    -0.998
   3   2s1/2  1/2  -1   3     -42.98661093       180159.380     0.998
                                                      2.903    -0.000

   3   2p3/2 -3/2  -2   9     -35.59114441       -30275.848    -0.998
   3   2p3/2 -1/2  -2   3     -35.59100566       -10098.802    -0.332
   3   2p1/2 -1/2   1   5     -36.11116069       -53006.949     0.331
   3   2p3/2  1/2  -2   3     -35.59086697        10085.276     0.333
   3   2p1/2  1/2   1   3     -36.11129650        53019.976    -0.332
   3   2p3/2  3/2  -2   3     -35.59072836        30276.339     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93434258       -25389.107    -1.000
   3   3s1/2  1/2  -1   3      -3.93297024        25388.196     1.000
                                                     -0.911     0.000

   3   3p3/2 -3/2  -2  14      -2.01671320        -3599.485    -1.000
   3   3p3/2 -1/2  -2   4      -2.01625907        -1222.610    -0.314
   3   3p1/2 -1/2   1   5      -2.07725633        -6299.452     0.313
   3   3p3/2  1/2  -2   3      -2.01581162         1178.384     0.352
   3   3p1/2  1/2   1   3      -2.07770514         6343.886    -0.352
   3   3p3/2  3/2  -2   3      -2.01537056         3599.271     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.053
                                      (S)             2.065
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000400

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20466435     -2312159.354    -0.990
   4   1s1/2  1/2  -1   2    -430.20465444      2312159.559     0.990
                                                      0.205    -0.000

   4   2s1/2 -1/2  -1   7     -48.05065597      -209105.638    -0.998
   4   2s1/2  1/2  -1   3     -48.04944091       209112.385     0.998
                                                      6.747    -0.000

   4   2p3/2 -3/2  -2   9     -40.10514854       -35185.932    -0.998
   4   2p3/2 -1/2  -2   3     -40.10483051       -11743.660    -0.331
   4   2p1/2 -1/2   1   5     -40.73810899       -61868.794     0.330
   4   2p3/2  1/2  -2   3     -40.10451279        11714.073     0.334
   4   2p1/2  1/2   1   3     -40.73841972        61897.224    -0.333
   4   2p3/2  3/2  -2   3     -40.10419538        35187.071     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49103790       -29941.494    -1.000
   4   3s1/2  1/2  -1   3      -4.48818163        29938.589     1.000
                                                     -2.906     0.000

   4   3p3/2 -3/2  -2  14      -2.38398792        -4284.788    -1.000
   4   3p3/2 -1/2  -2   4      -2.38303948        -1474.133    -0.300
   4   3p1/2 -1/2   1   5      -2.45886596        -7516.101     0.300
   4   3p3/2  1/2  -2   4      -2.38211429         1386.795     0.365
   4   3p1/2  1/2   1   4      -2.45979534         7604.093    -0.365
   4   3p3/2  3/2  -2   3      -2.38121070         4284.132     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.028
                                      (S)             4.046
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000332

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085433      -345275.146    -0.997
   5   1s1/2  1/2  -1   2    -109.41085739       345275.153     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831324       -23350.200    -1.000
   5   2s1/2  1/2  -1   2      -6.76831509        23350.209     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924440        -3547.013    -1.000
   5   2p3/2 -1/2  -2   4      -3.97924501        -1182.282    -0.333
   5   2p1/2 -1/2   1   6      -4.01159869        -6010.506     0.333
   5   2p3/2  1/2  -2   3      -3.97924562         1182.394     0.333
   5   2p1/2  1/2   1   3      -4.01159808         6010.393    -0.333
   5   2p3/2  3/2  -2   2      -3.97924622         3547.015     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64713622     -1761353.768    -0.992
   6   1s1/2  1/2  -1   2    -355.64713144      1761353.789     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980599      -154128.723    -0.999
   6   2s1/2  1/2  -1   2     -38.15979642       154128.752     0.999
                                                      0.029    -0.000

   6   2p3/2 -3/2  -2  10     -31.29243941       -25845.896    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243621        -8615.463    -0.333
   6   2p1/2 -1/2   1   5     -31.71542247       -45066.923     0.332
   6   2p3/2  1/2  -2   3     -31.29243302         8615.136     0.333
   6   2p1/2  1/2   1   3     -31.71542565        45067.247    -0.332
   6   2p3/2  3/2  -2   2     -31.29242983        25845.900     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108290       -21256.161    -1.000
   6   3s1/2  1/2  -1   3      -3.39104995        21256.197     1.000
                                                      0.036    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731781        -2974.426    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730575         -992.104    -0.333
   6   3p1/2 -1/2   1   5      -1.70555435        -5200.252     0.332
   6   3p3/2  1/2  -2   3      -1.65729369          990.854     0.334
   6   3p1/2  1/2   1   3      -1.70556633         5201.487    -0.334
   6   3p3/2  3/2  -2   3      -1.65728163         2974.441     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000085

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05464066     -2023733.574    -0.991
   7   1s1/2  1/2  -1   2    -392.05463773      2023733.561     0.991
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -43.01048850      -180158.629    -0.998
   7   2s1/2  1/2  -1   3     -43.01069886       180157.452     0.998
                                                     -1.177     0.000

   7   2p3/2 -3/2  -2   9     -35.61450024       -30276.069    -0.998
   7   2p3/2 -1/2  -2   3     -35.61455489       -10089.326    -0.333
   7   2p1/2 -1/2   1   5     -36.13489832       -53015.802     0.332
   7   2p3/2  1/2  -2   3     -35.61460955        10094.656     0.332
   7   2p1/2  1/2   1   3     -36.13484484        53010.674    -0.331
   7   2p3/2  3/2  -2   2     -35.61466423        30275.869     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95314384       -25413.720    -1.000
   7   3s1/2  1/2  -1   3      -3.95368429        25414.127     1.000
                                                      0.407    -0.000

   7   3p3/2 -3/2  -2  14      -2.03432615        -3605.488    -1.000
   7   3p3/2 -1/2  -2   4      -2.03450044        -1193.297    -0.341
   7   3p1/2 -1/2   1   5      -2.09623688        -6341.448     0.341
   7   3p3/2  1/2  -2   3      -2.03467572         1210.611     0.326
   7   3p1/2  1/2   1   3      -2.09606097         6324.035    -0.325
   7   3p3/2  3/2  -2   3      -2.03485201         3605.589     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.779
                                      (S)            -0.783
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000106

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21950497     -2312162.358    -0.990
   8   1s1/2  1/2  -1   2    -430.21951790      2312161.923     0.990
                                                     -0.434     0.000

   8   2s1/2 -1/2  -1   7     -48.06265708      -209117.703    -0.998
   8   2s1/2  1/2  -1   3     -48.06532936       209102.824     0.998
                                                    -14.879     0.000

   8   2p3/2 -3/2  -2   9     -40.11763464       -35188.073    -0.998
   8   2p3/2 -1/2  -2   4     -40.11833088       -11696.610    -0.336
   8   2p1/2 -1/2   1   5     -40.75262257       -61914.650     0.334
   8   2p3/2  1/2  -2   3     -40.11902861        11761.583     0.330
   8   2p1/2  1/2   1   3     -40.75194028        61852.229    -0.329
   8   2p3/2  3/2  -2   3     -40.11972784        35185.560     0.998
                                                      0.038     0.000

   8   3s1/2 -1/2  -1  11      -4.49887316       -29949.898    -1.000
   8   3s1/2  1/2  -1   3      -4.50513829        29956.381     1.000
                                                      6.482    -0.000

   8   3p3/2 -3/2  -2  14      -2.39127975        -4287.227    -1.000
   8   3p3/2 -1/2  -2   4      -2.39320431        -1344.474    -0.401
   8   3p1/2 -1/2   1   5      -2.47223343        -7653.900     0.401
   8   3p3/2  1/2  -2   4      -2.39522797         1536.287     0.260
   8   3p1/2  1/2   1   4      -2.47020043         7460.621    -0.260
   8   3p3/2  3/2  -2   3      -2.39736779         4288.694     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.793
                                      (S)            -8.831
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000592


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324744389
                  INT       -0.0324744389     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000669294
                  INT       -0.0000669294     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000016878
                  INT        0.0000016878     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240734412
                  INT       -0.0240734412     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002084533
                  INT       -0.0002084533     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000396992
                  INT       -0.0000396992     RAT   1.0000000000
 IT   3  charge   DNS        0.0010786330
                  INT        0.0010786330     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013881825
                  INT       -0.0013881825     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000277606
                  INT        0.0000277606     RAT   1.0000000000
 IT   4  charge   DNS        0.0152077488
                  INT        0.0152077488     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015169909
                  INT       -0.0015169909     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000043525
                  INT       -0.0000043525     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329310416
                  INT       -0.0329310416     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000777971
                  INT       -0.0000777971     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000044
                  INT       -0.0000000044     RAT   1.0000000021
 IT   6  charge   DNS       -0.0499952652
                  INT       -0.0499952652     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003430809
                  INT       -0.0003430809     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000079129
                  INT        0.0000079129     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436073235
                  INT       -0.0436073235     RAT   1.0000000000
 IT   7  spin     DNS        0.0000364024
                  INT        0.0000364024     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000291259
                  INT       -0.0000291259     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277237718
                  INT       -0.0277237718     RAT   1.0000000000
 IT   8  spin     DNS        0.0023101784
                  INT        0.0023101784     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001418052
                  INT       -0.0001418052     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0001334595
 <SCF>:     TOTDOSEF    30.2881788764  TOTDOSEFX   30.2881788764

 <CHRDNS>:  TOTNOS       9.0001334595  DQ           0.0001334595
 <CHRDNS>:  TOTDOS      30.2881788764  TOTDOSX     30.2881788764


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00013346 els.
 E_F CORRECTION     -0.00000441
 NEW FERMI ENERGY    0.69920641


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.69 s      0.00
  p    1.5606   1.5347    0.0059  -0.0004   0.00021 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0117   0.0003  -0.00057 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0026   0.0003  -0.00013  0.00000   -0.00
 sum   3.5361   2.9680    0.0206  -0.0000  -0.00049 -0.00001    -0.70 v+c   -0.70
 E_band         1.28632341 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.94 s      0.38
  p    2.6621   0.6619   -0.0084  -0.0002   0.00005 -0.00002    -0.02 ns    -0.00
  d   17.3164   2.6044   -0.2673  -0.0039   0.01262 -0.00015    -0.02 cor    0.38
  f    0.3788   0.0666    0.0025   0.0002  -0.00009  0.00001   -0.00
 sum  20.5230   3.8965   -0.2730  -0.0041   0.01258 -0.00016    -0.98 v+c   -0.60
 E_band         2.21882915 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0004  -0.00000  0.00000    -2.12 s      2.06
  p    2.4759   0.7278   -0.0044  -0.0006   0.00010 -0.00001    -0.01 ns    -0.01
  d   17.7904   3.5920   -0.1387  -0.0205   0.00439  0.00030     0.15 cor    2.05
  f    0.3654   0.0633    0.0024   0.0002  -0.00010  0.00001   -0.00
 sum  20.7923   4.9896   -0.1403  -0.0212   0.00438  0.00029    -1.98 v+c    0.07
 E_band         2.86838824 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0004  -0.0006  -0.00000  0.00000    -3.27 s      4.05
  p    2.4090   0.7692   -0.0025  -0.0008   0.00011 -0.00001    -0.00 ns    -0.02
  d   16.2494   4.5988    0.1026  -0.0399  -0.00911  0.00035     0.30 cor    4.03
  f    0.3523   0.0605    0.0023   0.0002  -0.00010  0.00001   -0.00
 sum  19.1707   6.0683    0.1028  -0.0410  -0.00910  0.00035    -2.97 v+c    1.05
 E_band         3.50214254 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0025   0.0002  -0.00000 -0.00000     0.52 s      0.02
  p    1.4920   1.5392    0.0064  -0.0001  -0.00011  0.00000     0.00 ns    -0.00
  d    1.9191   0.3695   -0.0050  -0.0006   0.00046 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum   3.9891   3.0118    0.0031  -0.0008   0.00039  0.00000     0.54 v+c    0.55
 E_band         1.26496317 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0022  -0.0001  -0.00000  0.00000    -0.23 s      0.09
  p    2.0716   0.7246    0.0034  -0.0006  -0.00014  0.00001     0.01 ns    -0.00
  d   11.9313   2.5905    0.0982  -0.0009  -0.00442  0.00005     0.01 cor    0.09
  f    0.3698   0.0687   -0.0006  -0.0002   0.00004 -0.00000    0.00
 sum  14.5896   3.9357    0.1031  -0.0017  -0.00452  0.00005    -0.20 v+c   -0.12
 E_band         2.16197150 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0022   0.0001  -0.00000 -0.00000     0.43 s     -0.78
  p    1.9746   0.7830    0.0039  -0.0004  -0.00014  0.00000     0.01 ns     0.00
  d   16.7929   3.5852    0.1785   0.0078  -0.00560 -0.00021    -0.09 cor   -0.78
  f    0.3550   0.0657   -0.0006  -0.0002   0.00004 -0.00000    0.00
 sum  19.3416   5.0266    0.1840   0.0073  -0.00570 -0.00021     0.36 v+c   -0.42
 E_band         2.80459479 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0022   0.0009  -0.00000 -0.00000     5.08 s     -8.83
  p    1.9596   0.8148    0.0027   0.0008  -0.00012 -0.00001    -0.02 ns     0.04
  d   21.2701   4.6080    0.2145   0.0878   0.02941 -0.00123    -0.84 cor   -8.79
  f    0.3409   0.0627   -0.0005  -0.0002   0.00004 -0.00000    0.00
 sum  23.7955   6.1069    0.2189   0.0894   0.02933 -0.00124     4.23 v+c   -4.56
 E_band         3.45567490 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2882   9.0000             0.0061           -0.00019
 E_band         4.88406034 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968044810841530     
 <SCF>:   QEL    21.896505170241522     
 <SCF>:   QEL    22.989619618273139     
 <SCF>:   QEL    24.068263227130590     
 <SCF>:   QEL    13.011770217547078     
 <SCF>:   QEL    21.935745719209354     
 <SCF>:   QEL    23.026565311758763     
 <SCF>:   QEL    24.106923244451281     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00716   0.00501
       2   721  22  21.89651  -0.10349   0.00000    1  -0.00716   0.00501
       3   721  23  22.98962  -0.01038  -0.00000    1  -0.00716   0.00501
       4   721  24  24.06826   0.06826  -0.00000    1  -0.00716   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00716  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00716  -0.00501
       7   721  23  23.02657   0.02657  -0.00000    2   0.00716  -0.00501
       8   721  24  24.10692   0.10692  -0.00000    2   0.00716  -0.00501

     total energy       -3090.30211423

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750887
 *******************************************************************************

     rms-error for type  1:  V =  1.0204D-04     B =  1.4086D-05
     rms-error for type  2:  V =  2.8572D-04     B =  2.5583D-05
     rms-error for type  3:  V =  1.2050D-04     B =  1.4517D-04
     rms-error for type  4:  V =  2.8144D-05     B =  8.4277D-05
     rms-error for type  5:  V =  1.8969D-04     B =  1.4129D-05
     rms-error for type  6:  V =  2.3475D-04     B =  1.7110D-05
     rms-error for type  7:  V =  8.2365D-05     B =  4.7581D-05
     rms-error for type  8:  V =  6.9465D-04     B =  7.7140D-05
     iter.  78     average:  V =  6.9465D-04     B =  1.4517D-04

     execution time for last iteration        13.690 sec


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


 *******************************************************************************
  78 ERR 0.695E-03 0.145E-03 EF  0.69921 -0.00000 D  30.288 M   0.0061  -0.0002
     ETOT      -3090.30211423    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388225     2     2    core     -
          Al     1  13   2  s  1/2      -6.751618     2     4    core     -
          Al     1  13   2  p  1/2      -3.994703
          Al     1  13   2  p  3/2      -3.962379     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622485     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133175     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689015
          Ti     2  22   2  p  3/2     -31.266015     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638477     6    18    core     -

          V      3  23   1  s  1/2    -392.031452     2     2    core     -
          V      3  23   2  s  1/2     -42.986856     2     4    core     -
          V      3  23   2  p  1/2     -36.111207
          V      3  23   2  p  3/2     -35.590915     6    10    core     -
          V      3  23   3  s  1/2      -3.933653     2    12    core     -
          V      3  23   3  p  1/2      -2.077471
          V      3  23   3  p  3/2      -2.016039     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204608     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050028     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738240
          Cr     4  24   2  p  3/2     -40.104648     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489606     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459304
          Cr     4  24   3  p  3/2      -2.382596     6    18    core     -

          Al     5  13   1  s  1/2    -109.410859     2     2    core     -
          Al     5  13   2  s  1/2      -6.768313     2     4    core     -
          Al     5  13   2  p  1/2      -4.011597
          Al     5  13   2  p  3/2      -3.979244     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647112     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159792     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715413
          Ti     6  22   2  p  3/2     -31.292424     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391063     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705557
          Ti     6  22   3  p  3/2      -1.657296     6    18    core     -

          V      7  23   1  s  1/2    -392.054624     2     2    core     -
          V      7  23   2  s  1/2     -43.010590     2     4    core     -
          V      7  23   2  p  1/2     -36.134866
          V      7  23   2  p  3/2     -35.614577     6    10    core     -
          V      7  23   3  s  1/2      -3.953411     2    12    core     -
          V      7  23   3  p  1/2      -2.096145
          V      7  23   3  p  3/2      -2.034586     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219449     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063953     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752237
          Cr     8  24   2  p  3/2     -40.118639     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501988     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471093
          Cr     8  24   3  p  3/2      -2.394307     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823012      -345271.657    -0.997
   1   1s1/2  1/2  -1   2    -109.38821995       345271.664     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162377       -23337.701    -1.000
   1   2s1/2  1/2  -1   3      -6.75161253        23337.697     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238551        -3544.022    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238110        -1181.746    -0.333
   1   2p1/2 -1/2   1   5      -3.99470041        -6005.027     0.333
   1   2p3/2  1/2  -2   3      -3.96237669         1180.936     0.334
   1   2p1/2  1/2   1   3      -3.99470482         6005.836    -0.333
   1   2p3/2  3/2  -2   3      -3.96237228         3544.023     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    -355.62248614     -1761355.369    -0.992
   2   1s1/2  1/2  -1   2    -355.62248359      1761355.380     0.992
                                                      0.011    -0.000

   2   2s1/2 -1/2  -1   8     -38.13322826      -154129.436    -0.999
   2   2s1/2  1/2  -1   3     -38.13312223       154130.004     0.999
                                                      0.568    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605766       -25846.367    -0.998
   2   2p3/2 -1/2  -2   3     -31.26602945        -8616.915    -0.333
   2   2p1/2 -1/2   1   5     -31.68900132       -45066.615     0.332
   2   2p3/2  1/2  -2   3     -31.26600125         8614.029     0.333
   2   2p1/2  1/2   1   3     -31.68902899        45069.404    -0.332
   2   2p3/2  3/2  -2   2     -31.26597305        25846.463     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37065053       -21222.668    -1.000
   2   3s1/2  1/2  -1   3      -3.37034396        21222.558     1.000
                                                     -0.110     0.000

   2   3p3/2 -3/2  -2  14      -1.63862764        -2966.699    -1.000
   2   3p3/2 -1/2  -2   4      -1.63852671         -994.164    -0.328
   2   3p1/2 -1/2   1   5      -1.68652946        -5182.377     0.327
   2   3p3/2  1/2  -2   3      -1.63842619          983.720     0.339
   2   3p1/2  1/2   1   3      -1.68663017         5192.848    -0.339
   2   3p3/2  3/2  -2   3      -1.63832609         2966.669     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.465
                                      (S)             0.469
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000212

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03145390     -2023733.209    -0.991
   3   1s1/2  1/2  -1   2    -392.03144934      2023733.296     0.991
                                                      0.088    -0.000

   3   2s1/2 -1/2  -1   7     -42.98717244      -180156.148    -0.998
   3   2s1/2  1/2  -1   3     -42.98653986       180159.623     0.998
                                                      3.475    -0.000

   3   2p3/2 -3/2  -2   9     -35.59116421       -30275.789    -0.998
   3   2p3/2 -1/2  -2   3     -35.59099796       -10100.141    -0.332
   3   2p1/2 -1/2   1   5     -36.11112568       -53005.637     0.331
   3   2p3/2  1/2  -2   3     -35.59083181        10083.937     0.334
   3   2p1/2  1/2   1   3     -36.11128838        53021.245    -0.333
   3   2p3/2  3/2  -2   3     -35.59066576        30276.377     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93447466       -25389.174    -1.000
   3   3s1/2  1/2  -1   3      -3.93283073        25388.086     1.000
                                                     -1.088     0.000

   3   3p3/2 -3/2  -2  14      -2.01684274        -3599.502    -1.000
   3   3p3/2 -1/2  -2   4      -2.01629712        -1227.295    -0.310
   3   3p1/2 -1/2   1   5      -2.07721132        -6294.737     0.309
   3   3p3/2  1/2  -2   4      -2.01576113         1174.309     0.356
   3   3p1/2  1/2   1   4      -2.07774893         6347.973    -0.356
   3   3p3/2  3/2  -2   3      -2.01523427         3599.245     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.461
                                      (S)             2.475
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000480

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20461440     -2312159.284    -0.990
   4   1s1/2  1/2  -1   2    -430.20460226      2312159.533     0.990
                                                      0.249    -0.000

   4   2s1/2 -1/2  -1   7     -48.05076711      -209104.852    -0.998
   4   2s1/2  1/2  -1   3     -48.04928941       209113.056     0.998
                                                      8.204    -0.000

   4   2p3/2 -3/2  -2   9     -40.10522799       -35185.795    -0.998
   4   2p3/2 -1/2  -2   3     -40.10484112       -11746.869    -0.331
   4   2p1/2 -1/2   1   5     -40.73805170       -61865.681     0.330
   4   2p3/2  1/2  -2   3     -40.10445472        11710.886     0.334
   4   2p1/2  1/2   1   3     -40.73842960        61900.258    -0.333
   4   2p3/2  3/2  -2   3     -40.10406877        35187.180     0.998
                                                     -0.021    -0.000

   4   3s1/2 -1/2  -1  11      -4.49134298       -29941.785    -1.000
   4   3s1/2  1/2  -1   3      -4.48786869        29938.258     1.000
                                                     -3.527     0.000

   4   3p3/2 -3/2  -2  14      -2.38428472        -4284.854    -1.000
   4   3p3/2 -1/2  -2   4      -2.38312492        -1484.705    -0.293
   4   3p1/2 -1/2   1   5      -2.45877244        -7505.451     0.293
   4   3p3/2  1/2  -2   4      -2.38199977         1378.435     0.372
   4   3p1/2  1/2   1   4      -2.45990267         7612.515    -0.371
   4   3p3/2  3/2  -2   3      -2.38090635         4284.058     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.904
                                      (S)             4.926
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000404

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085699      -345275.152    -0.997
   5   1s1/2  1/2  -1   2    -109.41086047       345275.161     0.997
                                                      0.009    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831188       -23350.199    -1.000
   5   2s1/2  1/2  -1   2      -6.76831386        23350.210     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924311        -3547.014    -1.000
   5   2p3/2 -1/2  -2   4      -3.97924374        -1182.281    -0.333
   5   2p1/2 -1/2   1   6      -4.01159745        -6010.509     0.333
   5   2p3/2  1/2  -2   3      -3.97924436         1182.396     0.333
   5   2p1/2  1/2   1   3      -4.01159681         6010.392    -0.333
   5   2p3/2  3/2  -2   2      -3.97924499         3547.016     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64711507     -1761353.749    -0.992
   6   1s1/2  1/2  -1   2    -355.64710928      1761353.775     0.992
                                                      0.026    -0.000

   6   2s1/2 -1/2  -1   8     -38.15979881      -154128.693    -0.999
   6   2s1/2  1/2  -1   2     -38.15978481       154128.741     0.999
                                                      0.048    -0.000

   6   2p3/2 -3/2  -2  10     -31.29243064       -25845.889    -0.998
   6   2p3/2 -1/2  -2   3     -31.29242614        -8615.528    -0.333
   6   2p1/2 -1/2   1   5     -31.71541101       -45066.849     0.332
   6   2p3/2  1/2  -2   3     -31.29242165         8615.067     0.333
   6   2p1/2  1/2   1   3     -31.71541548        45067.303    -0.332
   6   2p3/2  3/2  -2   2     -31.29241715        25845.896     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108656       -21256.150    -1.000
   6   3s1/2  1/2  -1   3      -3.39103950        21256.192     1.000
                                                      0.042    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732190        -2974.424    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730492         -992.359    -0.332
   6   3p1/2 -1/2   1   5      -1.70554860        -5199.995     0.332
   6   3p3/2  1/2  -2   3      -1.65728794          990.599     0.334
   6   3p1/2  1/2   1   3      -1.70556548         5201.737    -0.334
   6   3p3/2  3/2  -2   3      -1.65727098         2974.441     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.115
                                      (S)             0.116
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000108

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05462586     -2023733.559    -0.991
   7   1s1/2  1/2  -1   2    -392.05462229      2023733.544     0.991
                                                     -0.015     0.000

   7   2s1/2 -1/2  -1   7     -43.01046566      -180158.718    -0.998
   7   2s1/2  1/2  -1   3     -43.01071346       180157.331     0.998
                                                     -1.387     0.000

   7   2p3/2 -3/2  -2   9     -35.61448040       -30276.083    -0.998
   7   2p3/2 -1/2  -2   3     -35.61454476       -10088.851    -0.333
   7   2p1/2 -1/2   1   5     -36.13489773       -53016.249     0.332
   7   2p3/2  1/2  -2   3     -35.61460914        10095.129     0.332
   7   2p1/2  1/2   1   3     -36.13483474        53010.211    -0.331
   7   2p3/2  3/2  -2   3     -35.61467353        30275.847     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95309282       -25413.688    -1.000
   7   3s1/2  1/2  -1   3      -3.95372928        25414.169     1.000
                                                      0.481    -0.000

   7   3p3/2 -3/2  -2  14      -2.03427625        -3605.480    -1.000
   7   3p3/2 -1/2  -2   4      -2.03448125        -1191.803    -0.342
   7   3p1/2 -1/2   1   5      -2.09624964        -6342.953     0.342
   7   3p3/2  1/2  -2   3      -2.03468764         1212.189     0.324
   7   3p1/2  1/2   1   3      -2.09604252         6322.450    -0.324
   7   3p3/2  3/2  -2   3      -2.03489542         3605.599     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.917
                                      (S)            -0.921
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000124

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21944064     -2312162.372    -0.990
   8   1s1/2  1/2  -1   2    -430.21945655      2312161.836     0.990
                                                     -0.536     0.000

   8   2s1/2 -1/2  -1   7     -48.06230557      -209119.394    -0.998
   8   2s1/2  1/2  -1   3     -48.06560131       209101.043     0.998
                                                    -18.351     0.000

   8   2p3/2 -3/2  -2   9     -40.11734813       -35188.355    -0.998
   8   2p3/2 -1/2  -2   4     -40.11820637       -11689.110    -0.336
   8   2p1/2 -1/2   1   5     -40.75266038       -61921.831     0.335
   8   2p3/2  1/2  -2   3     -40.11906687        11769.240     0.329
   8   2p1/2  1/2   1   3     -40.75181892        61844.846    -0.328
   8   2p3/2  3/2  -2   3     -40.11992967        35185.256     0.998
                                                      0.047     0.000

   8   3s1/2 -1/2  -1  11      -4.49812452       -29949.073    -1.000
   8   3s1/2  1/2  -1   3      -4.50585100        29957.073     1.000
                                                      8.000    -0.000

   8   3p3/2 -3/2  -2  14      -2.39055334        -4287.041    -1.000
   8   3p3/2 -1/2  -2   4      -2.39289768        -1327.675    -0.416
   8   3p1/2 -1/2   1   5      -2.47250797        -7670.842     0.416
   8   3p3/2  1/2  -2   4      -2.39538968         1564.538     0.242
   8   3p1/2  1/2   1   4      -2.47000445         7432.169    -0.242
   8   3p3/2  3/2  -2   3      -2.39806127         4288.851     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -10.840
                                      (S)           -10.887
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000729


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324715648
                  INT       -0.0324715648     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000824710
                  INT       -0.0000824710     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000020723
                  INT        0.0000020723     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240960520
                  INT       -0.0240960520     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002571280
                  INT       -0.0002571280     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000489535
                  INT       -0.0000489535     RAT   1.0000000000
 IT   3  charge   DNS        0.0010723066
                  INT        0.0010723066     RAT   1.0000000000
 IT   3  spin     DNS       -0.0016960637
                  INT       -0.0016960637     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000334923
                  INT        0.0000334923     RAT   1.0000000000
 IT   4  charge   DNS        0.0152049337
                  INT        0.0152049337     RAT   1.0000000000
 IT   4  spin     DNS       -0.0018595473
                  INT       -0.0018595473     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000053362
                  INT       -0.0000053362     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305889
                  INT       -0.0329305889     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000955773
                  INT       -0.0000955773     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000082
                  INT       -0.0000000082     RAT   0.9999999955
 IT   6  charge   DNS       -0.0499935497
                  INT       -0.0499935497     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004219519
                  INT       -0.0004219519     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000094706
                  INT        0.0000094706     RAT   1.0000000000
 IT   7  charge   DNS       -0.0435982732
                  INT       -0.0435982732     RAT   1.0000000000
 IT   7  spin     DNS        0.0000357241
                  INT        0.0000357241     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000355120
                  INT       -0.0000355120     RAT   1.0000000000
 IT   8  charge   DNS       -0.0276906360
                  INT       -0.0276906360     RAT   1.0000000000
 IT   8  spin     DNS        0.0028358604
                  INT        0.0028358604     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001742739
                  INT       -0.0001742739     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999485153
 <SCF>:     TOTDOSEF    30.2911109693  TOTDOSEFX   30.2911109693

 <CHRDNS>:  TOTNOS       8.9999485153  DQ          -0.0000514847
 <CHRDNS>:  TOTDOS      30.2911109693  TOTDOSX     30.2911109693


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00005148 els.
 E_F CORRECTION      0.00000170
 NEW FERMI ENERGY    0.69920811


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0006  -0.0003  -0.00000  0.00000    -0.85 s      0.00
  p    1.5610   1.5347    0.0072  -0.0005   0.00026 -0.00001    -0.00 ns     0.00
  d    1.4774   0.3218    0.0143   0.0004  -0.00070 -0.00001    -0.00 cor    0.00
  f    0.3699   0.0596    0.0031   0.0003  -0.00016  0.00000   -0.00
 sum   3.5365   2.9681    0.0252  -0.0000  -0.00061 -0.00001    -0.86 v+c   -0.86
 E_band         1.28633237 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1657   0.5636    0.0003  -0.0002  -0.00000  0.00000    -1.16 s      0.47
  p    2.6627   0.6619   -0.0105  -0.0003   0.00007 -0.00002    -0.02 ns    -0.00
  d   17.3189   2.6044   -0.3276  -0.0048   0.01547 -0.00019    -0.02 cor    0.47
  f    0.3788   0.0666    0.0030   0.0003  -0.00012  0.00001   -0.00
 sum  20.5262   3.8965   -0.3348  -0.0050   0.01542 -0.00020    -1.21 v+c   -0.75
 E_band         2.21882767 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0004  -0.0005  -0.00000  0.00000    -2.57 s      2.47
  p    2.4765   0.7278   -0.0056  -0.0007   0.00012 -0.00002    -0.01 ns    -0.01
  d   17.7943   3.5920   -0.1713  -0.0248   0.00556  0.00036     0.18 cor    2.46
  f    0.3654   0.0633    0.0029   0.0003  -0.00012  0.00001   -0.00
 sum  20.7969   4.9896   -0.1736  -0.0256   0.00556  0.00035    -2.40 v+c    0.06
 E_band         2.86839588 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0005  -0.0007  -0.00000  0.00000    -4.00 s      4.93
  p    2.4096   0.7692   -0.0033  -0.0010   0.00014 -0.00001    -0.00 ns    -0.02
  d   16.2521   4.5988    0.1249  -0.0486  -0.01102  0.00043     0.36 cor    4.90
  f    0.3523   0.0605    0.0028   0.0003  -0.00012  0.00001   -0.00
 sum  19.1740   6.0683    0.1249  -0.0501  -0.01100  0.00042    -3.64 v+c    1.26
 E_band         3.50213495 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0031   0.0002  -0.00000 -0.00000     0.63 s      0.02
  p    1.4924   1.5392    0.0077  -0.0001  -0.00014  0.00001     0.00 ns    -0.00
  d    1.9193   0.3695   -0.0062  -0.0008   0.00055 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0010  -0.0002   0.00005 -0.00000    0.00
 sum   3.9897   3.0118    0.0036  -0.0010   0.00046  0.00000     0.65 v+c    0.67
 E_band         1.26496781 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0027  -0.0001  -0.00000  0.00000    -0.29 s      0.12
  p    2.0720   0.7246    0.0039  -0.0007  -0.00017  0.00001     0.01 ns    -0.00
  d   11.9329   2.5905    0.1193  -0.0011  -0.00539  0.00005     0.02 cor    0.12
  f    0.3699   0.0687   -0.0008  -0.0003   0.00005 -0.00000    0.00
 sum  14.5917   3.9357    0.1251  -0.0022  -0.00551  0.00006    -0.26 v+c   -0.15
 E_band         2.16197760 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0027   0.0001  -0.00000 -0.00000     0.50 s     -0.92
  p    1.9751   0.7830    0.0046  -0.0004  -0.00017  0.00000     0.01 ns     0.00
  d   16.7949   3.5852    0.2172   0.0093  -0.00685 -0.00025    -0.10 cor   -0.92
  f    0.3551   0.0657   -0.0008  -0.0002   0.00005 -0.00000    0.00
 sum  19.3442   5.0266    0.2237   0.0087  -0.00698 -0.00025     0.41 v+c   -0.51
 E_band         2.80460498 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0027   0.0011  -0.00000 -0.00000     6.26 s    -10.89
  p    1.9601   0.8148    0.0032   0.0011  -0.00014 -0.00001    -0.02 ns     0.05
  d   21.2650   4.6080    0.2620   0.1081   0.03627 -0.00151    -1.04 cor  -10.84
  f    0.3410   0.0627   -0.0007  -0.0002   0.00005 -0.00000    0.00
 sum  23.7910   6.1069    0.2672   0.1101   0.03618 -0.00152     5.20 v+c   -5.64
 E_band         3.45564488 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2911   9.0000             0.0076           -0.00024
 E_band         4.88406240 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968051887274727     
 <SCF>:   QEL    21.896507809053180     
 <SCF>:   QEL    22.989621532267304     
 <SCF>:   QEL    24.068251230884371     
 <SCF>:   QEL    13.011768807919808     
 <SCF>:   QEL    21.935744201761228     
 <SCF>:   QEL    23.026558567944299     
 <SCF>:   QEL    24.106932822025424     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195  -0.00000    1  -0.00716   0.00501
       2   721  22  21.89651  -0.10349   0.00000    1  -0.00716   0.00501
       3   721  23  22.98962  -0.01038   0.00000    1  -0.00716   0.00501
       4   721  24  24.06825   0.06825   0.00000    1  -0.00716   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00716  -0.00501
       6   721  22  21.93574  -0.06426   0.00000    2   0.00716  -0.00501
       7   721  23  23.02656   0.02656  -0.00000    2   0.00716  -0.00501
       8   721  24  24.10693   0.10693  -0.00000    2   0.00716  -0.00501

     total energy       -3090.30211409

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750887
 *******************************************************************************

     rms-error for type  1:  V =  1.4570D-04     B =  1.1189D-05
     rms-error for type  2:  V =  1.6577D-04     B =  2.0789D-05
     rms-error for type  3:  V =  8.5750D-05     B =  1.2930D-04
     rms-error for type  4:  V =  1.5637D-04     B =  9.9544D-05
     rms-error for type  5:  V =  2.5766D-04     B =  1.5962D-05
     rms-error for type  6:  V =  2.8225D-04     B =  1.1123D-05
     rms-error for type  7:  V =  2.3306D-04     B =  4.2440D-05
     rms-error for type  8:  V =  9.8184D-04     B =  1.0691D-04
     iter.  79     average:  V =  9.8184D-04     B =  1.2930D-04

     execution time for last iteration        13.702 sec


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


 *******************************************************************************
  79 ERR 0.982E-03 0.129E-03 EF  0.69921  0.00000 D  30.291 M   0.0076  -0.0002
     ETOT      -3090.30211409    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388225     2     2    core     -
          Al     1  13   2  s  1/2      -6.751620     2     4    core     -
          Al     1  13   2  p  1/2      -3.994705
          Al     1  13   2  p  3/2      -3.962381     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622495     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133187     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689027
          Ti     2  22   2  p  3/2     -31.266027     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370502     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686583
          Ti     2  22   3  p  3/2      -1.638480     6    18    core     -

          V      3  23   1  s  1/2    -392.031436     2     2    core     -
          V      3  23   2  s  1/2     -42.986851     2     4    core     -
          V      3  23   2  p  1/2     -36.111200
          V      3  23   2  p  3/2     -35.590909     6    10    core     -
          V      3  23   3  s  1/2      -3.933656     2    12    core     -
          V      3  23   3  p  1/2      -2.077474
          V      3  23   3  p  3/2      -2.016041     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204559     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050007     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738215
          Cr     4  24   2  p  3/2     -40.104624     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489608     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459306
          Cr     4  24   3  p  3/2      -2.382597     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768312     2     4    core     -
          Al     5  13   2  p  1/2      -4.011596
          Al     5  13   2  p  3/2      -3.979243     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647096     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159790     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715410
          Ti     6  22   2  p  3/2     -31.292420     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391066     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705560
          Ti     6  22   3  p  3/2      -1.657299     6    18    core     -

          V      7  23   1  s  1/2    -392.054593     2     2    core     -
          V      7  23   2  s  1/2     -43.010577     2     4    core     -
          V      7  23   2  p  1/2     -36.134851
          V      7  23   2  p  3/2     -35.614562     6    10    core     -
          V      7  23   3  s  1/2      -3.953412     2    12    core     -
          V      7  23   3  p  1/2      -2.096146
          V      7  23   3  p  3/2      -2.034587     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219404     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063945     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752225
          Cr     8  24   2  p  3/2     -40.118627     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501996     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471099
          Cr     8  24   3  p  3/2      -2.394314     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38822933      -345271.650    -0.997
   1   1s1/2  1/2  -1   2    -109.38822128       345271.656     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162444       -23337.702    -1.000
   1   2s1/2  1/2  -1   3      -6.75161552        23337.699     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238616        -3544.022    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238265        -1181.663    -0.333
   1   2p1/2 -1/2   1   5      -3.99470286        -6005.110     0.333
   1   2p3/2  1/2  -2   3      -3.96237914         1181.019     0.333
   1   2p1/2  1/2   1   3      -3.99470637         6005.754    -0.333
   1   2p3/2  3/2  -2   2      -3.96237563         3544.023     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    -355.62249582     -1761355.367    -0.992
   2   1s1/2  1/2  -1   2    -355.62249369      1761355.376     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13322628      -154129.510    -0.999
   2   2s1/2  1/2  -1   3     -38.13314732       154129.931     0.999
                                                      0.421    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605834       -25846.379    -0.998
   2   2p3/2 -1/2  -2   3     -31.26603730        -8616.548    -0.333
   2   2p1/2 -1/2   1   5     -31.68901626       -45066.969     0.332
   2   2p3/2  1/2  -2   3     -31.26601627         8614.395     0.333
   2   2p1/2  1/2   1   3     -31.68903690        45069.050    -0.332
   2   2p3/2  3/2  -2   2     -31.26599524        25846.450     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37061562       -21222.683    -1.000
   2   3s1/2  1/2  -1   3      -3.37038778        21222.599     1.000
                                                     -0.084     0.000

   2   3p3/2 -3/2  -2  14      -1.63859236        -2966.701    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851746         -992.802    -0.329
   2   3p1/2 -1/2   1   5      -1.68654581        -5183.755     0.329
   2   3p3/2  1/2  -2   3      -1.63844280          985.044     0.337
   2   3p1/2  1/2   1   3      -1.68662062         5191.533    -0.337
   2   3p3/2  3/2  -2   3      -1.63836836         2966.679     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.344
                                      (S)             0.346
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000156

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03143761     -2023733.205    -0.991
   3   1s1/2  1/2  -1   2    -392.03143403      2023733.273     0.991
                                                      0.068    -0.000

   3   2s1/2 -1/2  -1   7     -42.98709543      -180156.519    -0.998
   3   2s1/2  1/2  -1   3     -42.98660671       180159.203     0.998
                                                      2.685    -0.000

   3   2p3/2 -3/2  -2   9     -35.59110116       -30275.851    -0.998
   3   2p3/2 -1/2  -2   3     -35.59097272       -10098.293    -0.332
   3   2p1/2 -1/2   1   5     -36.11113764       -53007.407     0.331
   3   2p3/2  1/2  -2   3     -35.59084434        10085.773     0.333
   3   2p1/2  1/2   1   3     -36.11126335        53019.466    -0.332
   3   2p3/2  3/2  -2   3     -35.59071603        30276.305     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93429076       -25389.047    -1.000
   3   3s1/2  1/2  -1   3      -3.93302063        25388.207     1.000
                                                     -0.840     0.000

   3   3p3/2 -3/2  -2  14      -2.01666274        -3599.472    -1.000
   3   3p3/2 -1/2  -2   4      -2.01624285        -1220.862    -0.315
   3   3p1/2 -1/2   1   5      -2.07727149        -6301.198     0.315
   3   3p3/2  1/2  -2   3      -2.01582867         1179.928     0.351
   3   3p1/2  1/2   1   3      -2.07768691         6342.325    -0.351
   3   3p3/2  3/2  -2   3      -2.01541998         3599.274     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.902
                                      (S)             1.913
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000371

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20456356     -2312159.273    -0.990
   4   1s1/2  1/2  -1   2    -430.20455424      2312159.468     0.990
                                                      0.195    -0.000

   4   2s1/2 -1/2  -1   7     -48.05058928      -209105.656    -0.998
   4   2s1/2  1/2  -1   3     -48.04942559       209112.118     0.998
                                                      6.462    -0.000

   4   2p3/2 -3/2  -2   9     -40.10508038       -35185.927    -0.998
   4   2p3/2 -1/2  -2   3     -40.10477583       -11743.021    -0.331
   4   2p1/2 -1/2   1   5     -40.73806699       -61869.349     0.330
   4   2p3/2  1/2  -2   3     -40.10447156        11714.687     0.334
   4   2p1/2  1/2   1   3     -40.73836456        61896.575    -0.333
   4   2p3/2  3/2  -2   3     -40.10416758        35187.018     0.998
                                                     -0.016    -0.000

   4   3s1/2 -1/2  -1  11      -4.49097645       -29941.383    -1.000
   4   3s1/2  1/2  -1   3      -4.48823896        29938.617     1.000
                                                     -2.766     0.000

   4   3p3/2 -3/2  -2  14      -2.38392866        -4284.764    -1.000
   4   3p3/2 -1/2  -2   4      -2.38302037        -1472.134    -0.302
   4   3p1/2 -1/2   1   5      -2.45888139        -7518.099     0.302
   4   3p3/2  1/2  -2   4      -2.38213340         1388.414     0.364
   4   3p1/2  1/2   1   4      -2.45977234         7602.441    -0.363
   4   3p3/2  3/2  -2   3      -2.38126633         4284.140     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.874
                                      (S)             3.892
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000320

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085359      -345275.145    -0.997
   5   1s1/2  1/2  -1   2    -109.41085624       345275.151     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831123       -23350.199    -1.000
   5   2s1/2  1/2  -1   2      -6.76831269        23350.208     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924261        -3547.013    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924306        -1182.297    -0.333
   5   2p1/2 -1/2   1   6      -4.01159659        -6010.492     0.333
   5   2p3/2  1/2  -2   3      -3.97924351         1182.379     0.333
   5   2p1/2  1/2   1   3      -4.01159613         6010.408    -0.333
   5   2p3/2  3/2  -2   2      -3.97924396         3547.015     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64709819     -1761353.732    -0.992
   6   1s1/2  1/2  -1   2    -355.64709375      1761353.752     0.992
                                                      0.020    -0.000

   6   2s1/2 -1/2  -1   8     -38.15979596      -154128.670    -0.999
   6   2s1/2  1/2  -1   2     -38.15978360       154128.716     0.999
                                                      0.046    -0.000

   6   2p3/2 -3/2  -2  10     -31.29242616       -25845.883    -0.998
   6   2p3/2 -1/2  -2   3     -31.29242228        -8615.494    -0.333
   6   2p1/2 -1/2   1   5     -31.71540766       -45066.871     0.332
   6   2p3/2  1/2  -2   3     -31.29241841         8615.097     0.333
   6   2p1/2  1/2   1   3     -31.71541151        45067.261    -0.332
   6   2p3/2  3/2  -2   2     -31.29241453        25845.890     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108632       -21256.158    -1.000
   6   3s1/2  1/2  -1   3      -3.39104530        21256.190     1.000
                                                      0.031    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732102        -2974.426    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730635         -992.239    -0.332
   6   3p1/2 -1/2   1   5      -1.70555235        -5200.115     0.332
   6   3p3/2  1/2  -2   3      -1.65729170          990.719     0.334
   6   3p1/2  1/2   1   3      -1.70556693         5201.621    -0.334
   6   3p3/2  3/2  -2   3      -1.65727705         2974.439     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.097
                                      (S)             0.098
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000087

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05459441     -2023733.532    -0.991
   7   1s1/2  1/2  -1   2    -392.05459168      2023733.520     0.991
                                                     -0.011     0.000

   7   2s1/2 -1/2  -1   7     -43.01048134      -180158.520    -0.998
   7   2s1/2  1/2  -1   3     -43.01067246       180157.451     0.998
                                                     -1.069     0.000

   7   2p3/2 -3/2  -2   9     -35.61448767       -30276.047    -0.998
   7   2p3/2 -1/2  -2   3     -35.61453731       -10089.566    -0.333
   7   2p1/2 -1/2   1   5     -36.13487553       -53015.544     0.332
   7   2p3/2  1/2  -2   3     -35.61458696        10094.407     0.332
   7   2p1/2  1/2   1   3     -36.13482695        53010.887    -0.332
   7   2p3/2  3/2  -2   2     -35.61463663        30275.866     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95316700       -25413.727    -1.000
   7   3s1/2  1/2  -1   3      -3.95365774        25414.098     1.000
                                                      0.371    -0.000

   7   3p3/2 -3/2  -2  14      -2.03434872        -3605.490    -1.000
   7   3p3/2 -1/2  -2   4      -2.03450703        -1194.076    -0.340
   7   3p1/2 -1/2   1   5      -2.09622689        -6340.660     0.340
   7   3p3/2  1/2  -2   3      -2.03466615         1209.793     0.326
   7   3p1/2  1/2   1   3      -2.09606720         6324.852    -0.326
   7   3p3/2  3/2  -2   3      -2.03482610         3605.582     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.706
                                      (S)            -0.710
  *********************************************************


          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    -430.21939805     -2312162.264    -0.990
   8   1s1/2  1/2  -1   2    -430.21941071      2312161.843     0.990
                                                     -0.421     0.000

   8   2s1/2 -1/2  -1   7     -48.06265557      -209117.323    -0.998
   8   2s1/2  1/2  -1   3     -48.06523523       209102.960     0.998
                                                    -14.363     0.000

   8   2p3/2 -3/2  -2   9     -40.11761618       -35188.001    -0.998
   8   2p3/2 -1/2  -2   3     -40.11828836       -11697.715    -0.335
   8   2p1/2 -1/2   1   5     -40.75255539       -61913.531     0.334
   8   2p3/2  1/2  -2   3     -40.11896193        11760.438     0.330
   8   2p1/2  1/2   1   3     -40.75189673        61853.271    -0.329
   8   2p3/2  3/2  -2   3     -40.11963691        35185.575     0.998
                                                      0.037     0.000

   8   3s1/2 -1/2  -1  11      -4.49897244       -29949.956    -1.000
   8   3s1/2  1/2  -1   3      -4.50501868        29956.230     1.000
                                                      6.274    -0.000

   8   3p3/2 -3/2  -2  14      -2.39137672        -4287.241    -1.000
   8   3p3/2 -1/2  -2   4      -2.39323732        -1347.087    -0.399
   8   3p1/2 -1/2   1   5      -2.47218082        -7651.243     0.398
   8   3p3/2  1/2  -2   4      -2.39519049         1532.150     0.263
   8   3p1/2  1/2   1   4      -2.47021862         7464.762    -0.262
   8   3p3/2  3/2  -2   3      -2.39725155         4288.660     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.473
                                      (S)            -8.510
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000571


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324737654
                  INT       -0.0324737654     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000640257
                  INT       -0.0000640257     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000016206
                  INT        0.0000016206     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240728536
                  INT       -0.0240728536     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002003631
                  INT       -0.0002003631     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000383460
                  INT       -0.0000383460     RAT   1.0000000000
 IT   3  charge   DNS        0.0010808295
                  INT        0.0010808295     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013246488
                  INT       -0.0013246488     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000261094
                  INT        0.0000261094     RAT   1.0000000000
 IT   4  charge   DNS        0.0152138723
                  INT        0.0152138723     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014541732
                  INT       -0.0014541732     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000044386
                  INT       -0.0000044386     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305023
                  INT       -0.0329305023     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000745504
                  INT       -0.0000745504     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000197
                  INT        0.0000000197     RAT   1.0000000013
 IT   6  charge   DNS       -0.0499931087
                  INT       -0.0499931087     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003282676
                  INT       -0.0003282676     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000074404
                  INT        0.0000074404     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436056955
                  INT       -0.0436056955     RAT   1.0000000000
 IT   7  spin     DNS        0.0000299568
                  INT        0.0000299568     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000277494
                  INT       -0.0000277494     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277304284
                  INT       -0.0277304284     RAT   1.0000000000
 IT   8  spin     DNS        0.0022223772
                  INT        0.0022223772     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001366239
                  INT       -0.0001366239     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000179254
 <SCF>:     TOTDOSEF    30.2889589731  TOTDOSEFX   30.2889589731

 <CHRDNS>:  TOTNOS       9.0000179254  DQ           0.0000179254
 <CHRDNS>:  TOTDOS      30.2889589731  TOTDOSX     30.2889589731


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001793 els.
 E_F CORRECTION     -0.00000059
 NEW FERMI ENERGY    0.69920752


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.67 s      0.00
  p    1.5607   1.5347    0.0056  -0.0004   0.00020 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0112   0.0003  -0.00055 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0024   0.0003  -0.00013  0.00000   -0.00
 sum   3.5361   2.9681    0.0197  -0.0000  -0.00047 -0.00001    -0.67 v+c   -0.67
 E_band         1.28632795 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.89 s      0.35
  p    2.6623   0.6619   -0.0081  -0.0002   0.00005 -0.00002    -0.02 ns    -0.00
  d   17.3172   2.6045   -0.2562  -0.0037   0.01211 -0.00015    -0.02 cor    0.34
  f    0.3788   0.0666    0.0023   0.0002  -0.00009  0.00001   -0.00
 sum  20.5240   3.8966   -0.2617  -0.0038   0.01207 -0.00016    -0.93 v+c   -0.59
 E_band         2.21888269 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0004  -0.00000  0.00000    -2.00 s      1.91
  p    2.4761   0.7278   -0.0043  -0.0005   0.00009 -0.00001    -0.01 ns    -0.01
  d   17.7916   3.5920   -0.1342  -0.0192   0.00438  0.00028     0.14 cor    1.90
  f    0.3654   0.0633    0.0023   0.0002  -0.00010  0.00001   -0.00
 sum  20.7937   4.9897   -0.1358  -0.0199   0.00438  0.00027    -1.86 v+c    0.04
 E_band         2.86842701 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0004  -0.0005  -0.00000  0.00000    -3.15 s      3.89
  p    2.4091   0.7692   -0.0025  -0.0008   0.00011 -0.00001    -0.00 ns    -0.02
  d   16.2504   4.5989    0.0994  -0.0382  -0.00872  0.00034     0.29 cor    3.87
  f    0.3523   0.0605    0.0022   0.0002  -0.00009  0.00000   -0.00
 sum  19.1719   6.0683    0.0995  -0.0394  -0.00870  0.00033    -2.87 v+c    1.00
 E_band         3.50218115 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0024   0.0001  -0.00000 -0.00000     0.50 s      0.02
  p    1.4921   1.5392    0.0061  -0.0001  -0.00011  0.00000     0.00 ns    -0.00
  d    1.9191   0.3695   -0.0048  -0.0006   0.00043 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0007  -0.0002   0.00004 -0.00000    0.00
 sum   3.9892   3.0118    0.0029  -0.0008   0.00037  0.00000     0.51 v+c    0.52
 E_band         1.26496811 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0021  -0.0001  -0.00000  0.00000    -0.23 s      0.10
  p    2.0717   0.7246    0.0031  -0.0005  -0.00014  0.00001     0.01 ns    -0.00
  d   11.9313   2.5905    0.0935  -0.0009  -0.00424  0.00004     0.01 cor    0.10
  f    0.3699   0.0687   -0.0006  -0.0002   0.00004 -0.00000    0.00
 sum  14.5897   3.9358    0.0981  -0.0017  -0.00434  0.00005    -0.21 v+c   -0.11
 E_band         2.16198695 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0021   0.0000  -0.00000 -0.00000     0.39 s     -0.71
  p    1.9748   0.7830    0.0037  -0.0003  -0.00014  0.00000     0.01 ns     0.00
  d   16.7925   3.5852    0.1697   0.0072  -0.00539 -0.00020    -0.08 cor   -0.71
  f    0.3550   0.0657   -0.0006  -0.0002   0.00004 -0.00000    0.00
 sum  19.3414   5.0266    0.1749   0.0067  -0.00549 -0.00019     0.32 v+c   -0.39
 E_band         2.80459864 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0021   0.0008  -0.00000 -0.00000     4.89 s     -8.51
  p    1.9597   0.8148    0.0025   0.0008  -0.00011 -0.00000    -0.02 ns     0.04
  d   21.2703   4.6078    0.2049   0.0846   0.02837 -0.00119    -0.81 cor   -8.47
  f    0.3409   0.0627   -0.0005  -0.0002   0.00004 -0.00000    0.00
 sum  23.7958   6.1067    0.2091   0.0861   0.02829 -0.00119     4.07 v+c   -4.41
 E_band         3.45556442 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2890   9.0000             0.0059           -0.00018
 E_band         4.88406808 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968051438056241     
 <SCF>:   QEL    21.896587834165537     
 <SCF>:   QEL    22.989676588297296     
 <SCF>:   QEL    24.068316949684739     
 <SCF>:   QEL    13.011778097651769     
 <SCF>:   QEL    21.935768176464851     
 <SCF>:   QEL    23.026568520641320     
 <SCF>:   QEL    24.106717013615121     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195  -0.00000    1  -0.00712   0.00499
       2   721  22  21.89659  -0.10341  -0.00000    1  -0.00712   0.00499
       3   721  23  22.98968  -0.01032  -0.00000    1  -0.00712   0.00499
       4   721  24  24.06832   0.06832  -0.00000    1  -0.00712   0.00499
       5   721  13  13.01178   0.01178   0.00000    2   0.00712  -0.00499
       6   721  22  21.93577  -0.06423  -0.00000    2   0.00712  -0.00499
       7   721  23  23.02657   0.02657  -0.00000    2   0.00712  -0.00499
       8   721  24  24.10672   0.10672   0.00000    2   0.00712  -0.00499

     total energy       -3090.30211416

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  2.0318D-04     B =  1.0844D-05
     rms-error for type  2:  V =  3.2016D-04     B =  2.2419D-05
     rms-error for type  3:  V =  1.8397D-04     B =  8.4422D-05
     rms-error for type  4:  V =  2.3827D-04     B =  1.2440D-04
     rms-error for type  5:  V =  3.0227D-04     B =  2.4133D-05
     rms-error for type  6:  V =  4.3019D-04     B =  1.4363D-05
     rms-error for type  7:  V =  3.5094D-04     B =  2.1703D-05
     rms-error for type  8:  V =  1.4875D-03     B =  6.1638D-05
     iter.  80     average:  V =  1.4875D-03     B =  1.2440D-04

     execution time for last iteration        13.713 sec


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


 *******************************************************************************
  80 ERR 0.149E-02 0.124E-03 EF  0.69921 -0.00000 D  30.289 M   0.0059  -0.0002
     ETOT      -3090.30211416    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388228     2     2    core     -
          Al     1  13   2  s  1/2      -6.751620     2     4    core     -
          Al     1  13   2  p  1/2      -3.994705
          Al     1  13   2  p  3/2      -3.962381     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622512     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133190     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689031
          Ti     2  22   2  p  3/2     -31.266031     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370499     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686581
          Ti     2  22   3  p  3/2      -1.638478     6    18    core     -

          V      3  23   1  s  1/2    -392.031467     2     2    core     -
          V      3  23   2  s  1/2     -42.986864     2     4    core     -
          V      3  23   2  p  1/2     -36.111216
          V      3  23   2  p  3/2     -35.590924     6    10    core     -
          V      3  23   3  s  1/2      -3.933656     2    12    core     -
          V      3  23   3  p  1/2      -2.077474
          V      3  23   3  p  3/2      -2.016041     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204621     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050034     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738247
          Cr     4  24   2  p  3/2     -40.104655     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489609     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459307
          Cr     4  24   3  p  3/2      -2.382599     6    18    core     -

          Al     5  13   1  s  1/2    -109.410857     2     2    core     -
          Al     5  13   2  s  1/2      -6.768314     2     4    core     -
          Al     5  13   2  p  1/2      -4.011598
          Al     5  13   2  p  3/2      -3.979245     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647118     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159796     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715418
          Ti     6  22   2  p  3/2     -31.292428     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391066     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705560
          Ti     6  22   3  p  3/2      -1.657299     6    18    core     -

          V      7  23   1  s  1/2    -392.054625     2     2    core     -
          V      7  23   2  s  1/2     -43.010590     2     4    core     -
          V      7  23   2  p  1/2     -36.134866
          V      7  23   2  p  3/2     -35.614577     6    10    core     -
          V      7  23   3  s  1/2      -3.953414     2    12    core     -
          V      7  23   3  p  1/2      -2.096147
          V      7  23   3  p  3/2      -2.034589     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219471     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063975     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752259
          Cr     8  24   2  p  3/2     -40.118660     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502001     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471105
          Cr     8  24   3  p  3/2      -2.394320     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823191      -345271.655    -0.997
   1   1s1/2  1/2  -1   2    -109.38822360       345271.661     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162455       -23337.704    -1.000
   1   2s1/2  1/2  -1   3      -6.75161538        23337.700     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238633        -3544.022    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238273        -1181.671    -0.333
   1   2p1/2 -1/2   1   5      -3.99470286        -6005.102     0.333
   1   2p3/2  1/2  -2   3      -3.96237913         1181.011     0.333
   1   2p1/2  1/2   1   3      -3.99470646         6005.763    -0.333
   1   2p3/2  3/2  -2   2      -3.96237553         3544.023     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    -355.62251324     -1761355.386    -0.992
   2   1s1/2  1/2  -1   2    -355.62251114      1761355.395     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13323325      -154129.514    -0.999
   2   2s1/2  1/2  -1   3     -38.13314659       154129.978     0.999
                                                      0.464    -0.000

   2   2p3/2 -3/2  -2  10     -31.26606607       -25846.381    -0.998
   2   2p3/2 -1/2  -2   3     -31.26604301        -8616.654    -0.333
   2   2p1/2 -1/2   1   5     -31.68902008       -45066.880     0.332
   2   2p3/2  1/2  -2   3     -31.26601996         8614.294     0.333
   2   2p1/2  1/2   1   3     -31.68904270        45069.160    -0.332
   2   2p3/2  3/2  -2   2     -31.26599691        25846.460     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37062427       -21222.683    -1.000
   2   3s1/2  1/2  -1   3      -3.37037380        21222.593     1.000
                                                     -0.091     0.000

   2   3p3/2 -3/2  -2  14      -1.63860116        -2966.701    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851877         -993.194    -0.329
   2   3p1/2 -1/2   1   5      -1.68653976        -5183.360     0.329
   2   3p3/2  1/2  -2   3      -1.63843667          984.663     0.338
   2   3p1/2  1/2   1   3      -1.68662202         5191.914    -0.338
   2   3p3/2  3/2  -2   3      -1.63835484         2966.677     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.379
                                      (S)             0.382
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000173

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03146841     -2023733.226    -0.991
   3   1s1/2  1/2  -1   2    -392.03146470      2023733.299     0.991
                                                      0.073    -0.000

   3   2s1/2 -1/2  -1   7     -42.98712812      -180156.446    -0.998
   3   2s1/2  1/2  -1   3     -42.98659973       180159.350     0.998
                                                      2.904    -0.000

   3   2p3/2 -3/2  -2   9     -35.59113171       -30275.841    -0.998
   3   2p3/2 -1/2  -2   3     -35.59099286       -10098.804    -0.332
   3   2p1/2 -1/2   1   5     -36.11114768       -53006.932     0.331
   3   2p3/2  1/2  -2   3     -35.59085409        10085.270     0.333
   3   2p1/2  1/2   1   3     -36.11128357        53019.968    -0.332
   3   2p3/2  3/2  -2   3     -35.59071540        30276.332     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93434226       -25389.095    -1.000
   3   3s1/2  1/2  -1   3      -3.93296914        25388.184     1.000
                                                     -0.911     0.000

   3   3p3/2 -3/2  -2  14      -2.01671302        -3599.483    -1.000
   3   3p3/2 -1/2  -2   4      -2.01625861        -1222.623    -0.314
   3   3p1/2 -1/2   1   5      -2.07725558        -6299.434     0.313
   3   3p3/2  1/2  -2   3      -2.01581089         1178.371     0.352
   3   3p1/2  1/2   1   3      -2.07770465         6343.895    -0.352
   3   3p3/2  3/2  -2   3      -2.01536957         3599.268     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.055
                                      (S)             2.066
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000401

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20462576     -2312159.317    -0.990
   4   1s1/2  1/2  -1   2    -430.20461578      2312159.524     0.990
                                                      0.207    -0.000

   4   2s1/2 -1/2  -1   7     -48.05064797      -209105.555    -0.998
   4   2s1/2  1/2  -1   3     -48.04942010       209112.373     0.998
                                                      6.818    -0.000

   4   2p3/2 -3/2  -2   9     -40.10513639       -35185.915    -0.998
   4   2p3/2 -1/2  -2   3     -40.10481501       -11743.812    -0.331
   4   2p1/2 -1/2   1   5     -40.73808998       -61868.624     0.330
   4   2p3/2  1/2  -2   3     -40.10449395        11713.915     0.334
   4   2p1/2  1/2   1   3     -40.73840397        61897.354    -0.333
   4   2p3/2  3/2  -2   3     -40.10417320        35187.066     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49105252       -29941.494    -1.000
   4   3s1/2  1/2  -1   3      -4.48816551        29938.564     1.000
                                                     -2.930     0.000

   4   3p3/2 -3/2  -2  14      -2.38400222        -4284.788    -1.000
   4   3p3/2 -1/2  -2   4      -2.38304325        -1474.656    -0.300
   4   3p1/2 -1/2   1   5      -2.45886063        -7515.570     0.300
   4   3p3/2  1/2  -2   4      -2.38210805         1386.371     0.365
   4   3p1/2  1/2   1   4      -2.45980007         7604.515    -0.365
   4   3p3/2  3/2  -2   3      -2.38119491         4284.127     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.076
                                      (S)             4.094
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000336

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085592      -345275.148    -0.997
   5   1s1/2  1/2  -1   2    -109.41085889       345275.155     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831309       -23350.200    -1.000
   5   2s1/2  1/2  -1   2      -6.76831483        23350.209     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924432        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924488        -1182.287    -0.333
   5   2p1/2 -1/2   1   6      -4.01159852        -6010.502     0.333
   5   2p3/2  1/2  -2   3      -3.97924545         1182.390     0.333
   5   2p1/2  1/2   1   3      -4.01159796         6010.397    -0.333
   5   2p3/2  3/2  -2   2      -3.97924601         3547.015     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64712069     -1761353.754    -0.992
   6   1s1/2  1/2  -1   2    -355.64711589      1761353.775     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980136      -154128.702    -0.999
   6   2s1/2  1/2  -1   2     -38.15979064       154128.738     0.999
                                                      0.035    -0.000

   6   2p3/2 -3/2  -2  10     -31.29243354       -25845.891    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243004        -8615.477    -0.333
   6   2p1/2 -1/2   1   5     -31.71541592       -45066.901     0.332
   6   2p3/2  1/2  -2   3     -31.29242655         8615.118     0.333
   6   2p1/2  1/2   1   3     -31.71541940        45067.254    -0.332
   6   2p3/2  3/2  -2   2     -31.29242305        25845.896     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108403       -21256.157    -1.000
   6   3s1/2  1/2  -1   3      -3.39104761        21256.193     1.000
                                                      0.036    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731896        -2974.426    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730574         -992.164    -0.333
   6   3p1/2 -1/2   1   5      -1.70555318        -5200.191     0.332
   6   3p3/2  1/2  -2   3      -1.65729252          990.793     0.334
   6   3p1/2  1/2   1   3      -1.70556631         5201.545    -0.334
   6   3p3/2  3/2  -2   3      -1.65727931         2974.440     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.091
                                      (S)             0.092
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000088

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05462608     -2023733.559    -0.991
   7   1s1/2  1/2  -1   2    -392.05462314      2023733.546     0.991
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -43.01048506      -180158.608    -0.998
   7   2s1/2  1/2  -1   3     -43.01069406       180157.438     0.998
                                                     -1.169     0.000

   7   2p3/2 -3/2  -2   9     -35.61449552       -30276.064    -0.998
   7   2p3/2 -1/2  -2   3     -35.61454981       -10089.342    -0.333
   7   2p1/2 -1/2   1   5     -36.13489280       -53015.777     0.332
   7   2p3/2  1/2  -2   3     -35.61460411        10094.637     0.332
   7   2p1/2  1/2   1   3     -36.13483967        53010.683    -0.331
   7   2p3/2  3/2  -2   2     -35.61465843        30275.866     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95314521       -25413.721    -1.000
   7   3s1/2  1/2  -1   3      -3.95368206        25414.126     1.000
                                                      0.405    -0.000

   7   3p3/2 -3/2  -2  14      -2.03432740        -3605.488    -1.000
   7   3p3/2 -1/2  -2   4      -2.03450052        -1193.354    -0.341
   7   3p1/2 -1/2   1   5      -2.09623575        -6341.391     0.341
   7   3p3/2  1/2  -2   3      -2.03467462         1210.551     0.326
   7   3p1/2  1/2   1   3      -2.09606103         6324.095    -0.325
   7   3p3/2  3/2  -2   3      -2.03484972         3605.589     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.773
                                      (S)            -0.777
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000105

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21946403     -2312162.327    -0.990
   8   1s1/2  1/2  -1   2    -430.21947717      2312161.886     0.990
                                                     -0.441     0.000

   8   2s1/2 -1/2  -1   7     -48.06261993      -209117.764    -0.998
   8   2s1/2  1/2  -1   3     -48.06533002       209102.674     0.998
                                                    -15.090     0.000

   8   2p3/2 -3/2  -2   9     -40.11759902       -35188.080    -0.998
   8   2p3/2 -1/2  -2   4     -40.11830509       -11696.151    -0.336
   8   2p1/2 -1/2   1   5     -40.75260642       -61915.069     0.335
   8   2p3/2  1/2  -2   3     -40.11901269        11762.044     0.330
   8   2p1/2  1/2   1   3     -40.75191448        61851.764    -0.329
   8   2p3/2  3/2  -2   3     -40.11972185        35185.531     0.998
                                                      0.039     0.000

   8   3s1/2 -1/2  -1  11      -4.49882485       -29949.829    -1.000
   8   3s1/2  1/2  -1   3      -4.50517808        29956.409     1.000
                                                      6.580    -0.000

   8   3p3/2 -3/2  -2  14      -2.39123307        -4287.212    -1.000
   8   3p3/2 -1/2  -2   4      -2.39318318        -1343.431    -0.402
   8   3p1/2 -1/2   1   5      -2.47224661        -7654.945     0.402
   8   3p3/2  1/2  -2   4      -2.39523508         1537.950     0.259
   8   3p1/2  1/2   1   4      -2.47018524         7458.938    -0.259
   8   3p3/2  3/2  -2   3      -2.39740654         4288.700     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.912
                                      (S)            -8.951
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000600


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324735295
                  INT       -0.0324735295     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000677078
                  INT       -0.0000677078     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000017082
                  INT        0.0000017082     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240778702
                  INT       -0.0240778702     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002110664
                  INT       -0.0002110664     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000402691
                  INT       -0.0000402691     RAT   1.0000000000
 IT   3  charge   DNS        0.0010778524
                  INT        0.0010778524     RAT   1.0000000000
 IT   3  spin     DNS       -0.0014022557
                  INT       -0.0014022557     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000279053
                  INT        0.0000279053     RAT   1.0000000000
 IT   4  charge   DNS        0.0152104068
                  INT        0.0152104068     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015346766
                  INT       -0.0015346766     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000044737
                  INT       -0.0000044737     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329306427
                  INT       -0.0329306427     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000787075
                  INT       -0.0000787075     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000015
                  INT        0.0000000015     RAT   1.0000000081
 IT   6  charge   DNS       -0.0499939917
                  INT       -0.0499939917     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003470318
                  INT       -0.0003470318     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000079495
                  INT        0.0000079495     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436049177
                  INT       -0.0436049177     RAT   1.0000000000
 IT   7  spin     DNS        0.0000346842
                  INT        0.0000346842     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000293935
                  INT       -0.0000293935     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277207410
                  INT       -0.0277207410     RAT   1.0000000000
 IT   8  spin     DNS        0.0023396110
                  INT        0.0023396110     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001436788
                  INT       -0.0001436788     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000226263
 <SCF>:     TOTDOSEF    30.2894058961  TOTDOSEFX   30.2894058961

 <CHRDNS>:  TOTNOS       9.0000226263  DQ           0.0000226263
 <CHRDNS>:  TOTDOS      30.2894058961  TOTDOSX     30.2894058961


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002263 els.
 E_F CORRECTION     -0.00000075
 NEW FERMI ENERGY    0.69920677


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.70 s      0.00
  p    1.5608   1.5347    0.0060  -0.0004   0.00021 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0118   0.0004  -0.00058 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0026   0.0003  -0.00013  0.00000   -0.00
 sum   3.5362   2.9680    0.0209  -0.0000  -0.00050 -0.00001    -0.71 v+c   -0.71
 E_band         1.28632547 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.95 s      0.38
  p    2.6624   0.6619   -0.0085  -0.0002   0.00005 -0.00002    -0.02 ns    -0.00
  d   17.3172   2.6044   -0.2704  -0.0039   0.01277 -0.00015    -0.02 cor    0.38
  f    0.3788   0.0666    0.0025   0.0002  -0.00010  0.00001   -0.00
 sum  20.5240   3.8965   -0.2762  -0.0041   0.01273 -0.00016    -0.99 v+c   -0.61
 E_band         2.21884304 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0004  -0.00000  0.00000    -2.13 s      2.07
  p    2.4762   0.7278   -0.0044  -0.0006   0.00010 -0.00001    -0.01 ns    -0.01
  d   17.7918   3.5920   -0.1407  -0.0206   0.00450  0.00030     0.15 cor    2.06
  f    0.3654   0.0633    0.0024   0.0002  -0.00010  0.00001   -0.00
 sum  20.7939   4.9896   -0.1424  -0.0213   0.00450  0.00029    -1.99 v+c    0.06
 E_band         2.86839847 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0004  -0.0006  -0.00000  0.00000    -3.31 s      4.09
  p    2.4092   0.7692   -0.0026  -0.0009   0.00011 -0.00001    -0.00 ns    -0.02
  d   16.2506   4.5988    0.1040  -0.0403  -0.00920  0.00035     0.30 cor    4.08
  f    0.3523   0.0605    0.0024   0.0002  -0.00010  0.00001   -0.00
 sum  19.1722   6.0683    0.1042  -0.0415  -0.00919  0.00035    -3.01 v+c    1.06
 E_band         3.50215045 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0025   0.0002  -0.00000 -0.00000     0.53 s      0.02
  p    1.4921   1.5392    0.0064  -0.0001  -0.00011  0.00000     0.00 ns    -0.00
  d    1.9191   0.3695   -0.0051  -0.0007   0.00046 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum   3.9893   3.0118    0.0031  -0.0008   0.00039  0.00000     0.54 v+c    0.55
 E_band         1.26496467 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0022  -0.0001  -0.00000  0.00000    -0.24 s      0.09
  p    2.0718   0.7246    0.0033  -0.0006  -0.00014  0.00001     0.01 ns    -0.00
  d   11.9317   2.5905    0.0991  -0.0009  -0.00447  0.00005     0.01 cor    0.09
  f    0.3699   0.0687   -0.0006  -0.0002   0.00004 -0.00000    0.00
 sum  14.5901   3.9358    0.1040  -0.0018  -0.00457  0.00005    -0.21 v+c   -0.12
 E_band         2.16197579 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0023   0.0001  -0.00000 -0.00000     0.43 s     -0.78
  p    1.9748   0.7830    0.0039  -0.0004  -0.00015  0.00000     0.01 ns     0.00
  d   16.7932   3.5852    0.1801   0.0078  -0.00567 -0.00021    -0.09 cor   -0.77
  f    0.3550   0.0657   -0.0007  -0.0002   0.00004 -0.00000    0.00
 sum  19.3421   5.0266    0.1856   0.0073  -0.00578 -0.00021     0.35 v+c   -0.42
 E_band         2.80459577 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0022   0.0009  -0.00000 -0.00000     5.15 s     -8.95
  p    1.9598   0.8148    0.0027   0.0009  -0.00012 -0.00001    -0.02 ns     0.04
  d   21.2698   4.6079    0.2167   0.0890   0.02982 -0.00125    -0.85 cor   -8.91
  f    0.3409   0.0627   -0.0005  -0.0002   0.00004 -0.00000    0.00
 sum  23.7954   6.1069    0.2211   0.0906   0.02974 -0.00125     4.28 v+c   -4.63
 E_band         3.45564575 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2894   9.0000             0.0062           -0.00019
 E_band         4.88406221 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968047741522140     
 <SCF>:   QEL    21.896528545371908     
 <SCF>:   QEL    22.989634556274844     
 <SCF>:   QEL    24.068273042530208     
 <SCF>:   QEL    13.011771791763001     
 <SCF>:   QEL    21.935751339271427     
 <SCF>:   QEL    23.026563605178538     
 <SCF>:   QEL    24.106875034883345     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195   0.00000    1  -0.00715   0.00501
       2   721  22  21.89653  -0.10347   0.00000    1  -0.00715   0.00501
       3   721  23  22.98963  -0.01037   0.00000    1  -0.00715   0.00501
       4   721  24  24.06827   0.06827  -0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00715  -0.00501
       8   721  24  24.10688   0.10688   0.00000    2   0.00715  -0.00501

     total energy       -3090.30211416

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750887
 *******************************************************************************

     rms-error for type  1:  V =  4.7043D-05     B =  8.7899D-06
     rms-error for type  2:  V =  7.8073D-05     B =  1.3718D-05
     rms-error for type  3:  V =  3.1198D-05     B =  1.2787D-04
     rms-error for type  4:  V =  1.1109D-05     B =  9.7247D-05
     rms-error for type  5:  V =  8.3258D-05     B =  1.6720D-05
     rms-error for type  6:  V =  6.9772D-05     B =  1.1766D-05
     rms-error for type  7:  V =  1.8815D-05     B =  3.9871D-05
     rms-error for type  8:  V =  2.0872D-04     B =  7.2842D-05
     iter.  81     average:  V =  2.0872D-04     B =  1.2787D-04

     execution time for last iteration        13.714 sec


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


 *******************************************************************************
  81 ERR 0.209E-03 0.128E-03 EF  0.69921 -0.00000 D  30.289 M   0.0062  -0.0002
     ETOT      -3090.30211416    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388228     2     2    core     -
          Al     1  13   2  s  1/2      -6.751620     2     4    core     -
          Al     1  13   2  p  1/2      -3.994704
          Al     1  13   2  p  3/2      -3.962381     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622517     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133193     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689034
          Ti     2  22   2  p  3/2     -31.266034     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686582
          Ti     2  22   3  p  3/2      -1.638479     6    18    core     -

          V      3  23   1  s  1/2    -392.031471     2     2    core     -
          V      3  23   2  s  1/2     -42.986866     2     4    core     -
          V      3  23   2  p  1/2     -36.111218
          V      3  23   2  p  3/2     -35.590926     6    10    core     -
          V      3  23   3  s  1/2      -3.933656     2    12    core     -
          V      3  23   3  p  1/2      -2.077474
          V      3  23   3  p  3/2      -2.016042     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204627     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050037     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738250
          Cr     4  24   2  p  3/2     -40.104658     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489609     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459308
          Cr     4  24   3  p  3/2      -2.382599     6    18    core     -

          Al     5  13   1  s  1/2    -109.410857     2     2    core     -
          Al     5  13   2  s  1/2      -6.768314     2     4    core     -
          Al     5  13   2  p  1/2      -4.011598
          Al     5  13   2  p  3/2      -3.979245     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647121     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159797     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715419
          Ti     6  22   2  p  3/2     -31.292429     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391066     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705560
          Ti     6  22   3  p  3/2      -1.657300     6    18    core     -

          V      7  23   1  s  1/2    -392.054627     2     2    core     -
          V      7  23   2  s  1/2     -43.010590     2     4    core     -
          V      7  23   2  p  1/2     -36.134867
          V      7  23   2  p  3/2     -35.614578     6    10    core     -
          V      7  23   3  s  1/2      -3.953414     2    12    core     -
          V      7  23   3  p  1/2      -2.096148
          V      7  23   3  p  3/2      -2.034589     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219471     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063973     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752257
          Cr     8  24   2  p  3/2     -40.118659     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501999     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471103
          Cr     8  24   3  p  3/2      -2.394317     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823191      -345271.655    -0.997
   1   1s1/2  1/2  -1   2    -109.38822361       345271.660     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162435       -23337.704    -1.000
   1   2s1/2  1/2  -1   3      -6.75161518        23337.701     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238616        -3544.022    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238256        -1181.671    -0.333
   1   2p1/2 -1/2   1   5      -3.99470269        -6005.103     0.333
   1   2p3/2  1/2  -2   3      -3.96237896         1181.011     0.333
   1   2p1/2  1/2   1   3      -3.99470629         6005.762    -0.333
   1   2p3/2  3/2  -2   2      -3.96237536         3544.023     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    -355.62251812     -1761355.389    -0.992
   2   1s1/2  1/2  -1   2    -355.62251602      1761355.398     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13323585      -154129.519    -0.999
   2   2s1/2  1/2  -1   3     -38.13314927       154129.982     0.999
                                                      0.463    -0.000

   2   2p3/2 -3/2  -2  10     -31.26606892       -25846.382    -0.998
   2   2p3/2 -1/2  -2   3     -31.26604589        -8616.653    -0.333
   2   2p1/2 -1/2   1   5     -31.68902300       -45066.883     0.332
   2   2p3/2  1/2  -2   3     -31.26602286         8614.295     0.333
   2   2p1/2  1/2   1   3     -31.68904560        45069.161    -0.332
   2   2p3/2  3/2  -2   2     -31.26599983        25846.461     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37062514       -21222.686    -1.000
   2   3s1/2  1/2  -1   3      -3.37037492        21222.595     1.000
                                                     -0.091     0.000

   2   3p3/2 -3/2  -2  14      -1.63860197        -2966.702    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851967         -993.189    -0.329
   2   3p1/2 -1/2   1   5      -1.68654074        -5183.365     0.329
   2   3p3/2  1/2  -2   3      -1.63843764          984.667     0.338
   2   3p1/2  1/2   1   3      -1.68662292         5191.910    -0.338
   2   3p3/2  3/2  -2   3      -1.63835589         2966.677     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.379
                                      (S)             0.382
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000172

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03147247     -2023733.229    -0.991
   3   1s1/2  1/2  -1   2    -392.03146876      2023733.302     0.991
                                                      0.073    -0.000

   3   2s1/2 -1/2  -1   7     -42.98712962      -180156.453    -0.998
   3   2s1/2  1/2  -1   3     -42.98660210       180159.352     0.998
                                                      2.899    -0.000

   3   2p3/2 -3/2  -2   9     -35.59113355       -30275.842    -0.998
   3   2p3/2 -1/2  -2   3     -35.59099493       -10098.793    -0.332
   3   2p1/2 -1/2   1   5     -36.11114998       -53006.944     0.331
   3   2p3/2  1/2  -2   3     -35.59085638        10085.281     0.333
   3   2p1/2  1/2   1   3     -36.11128565        53019.959    -0.332
   3   2p3/2  3/2  -2   3     -35.59071791        30276.333     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93434166       -25389.096    -1.000
   3   3s1/2  1/2  -1   3      -3.93297077        25388.187     1.000
                                                     -0.909     0.000

   3   3p3/2 -3/2  -2  14      -2.01671241        -3599.483    -1.000
   3   3p3/2 -1/2  -2   4      -2.01625875        -1222.585    -0.314
   3   3p1/2 -1/2   1   5      -2.07725641        -6299.473     0.313
   3   3p3/2  1/2  -2   3      -2.01581176         1178.405     0.352
   3   3p1/2  1/2   1   3      -2.07770476         6343.862    -0.352
   3   3p3/2  3/2  -2   3      -2.01537114         3599.269     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.052
                                      (S)             2.063
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000400

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20463155     -2312159.322    -0.990
   4   1s1/2  1/2  -1   2    -430.20462157      2312159.528     0.990
                                                      0.207    -0.000

   4   2s1/2 -1/2  -1   7     -48.05065000      -209105.564    -0.998
   4   2s1/2  1/2  -1   3     -48.04942302       209112.377     0.998
                                                      6.813    -0.000

   4   2p3/2 -3/2  -2   9     -40.10513889       -35185.916    -0.998
   4   2p3/2 -1/2  -2   3     -40.10481774       -11743.802    -0.331
   4   2p1/2 -1/2   1   5     -40.73809297       -61868.637     0.330
   4   2p3/2  1/2  -2   3     -40.10449691        11713.926     0.334
   4   2p1/2  1/2   1   3     -40.73840674        61897.346    -0.333
   4   2p3/2  3/2  -2   3     -40.10417639        35187.067     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49105186       -29941.496    -1.000
   4   3s1/2  1/2  -1   3      -4.48816695        29938.567     1.000
                                                     -2.929     0.000

   4   3p3/2 -3/2  -2  14      -2.38400156        -4284.788    -1.000
   4   3p3/2 -1/2  -2   4      -2.38304331        -1474.621    -0.300
   4   3p1/2 -1/2   1   5      -2.45886132        -7515.607     0.300
   4   3p3/2  1/2  -2   4      -2.38210878         1386.400     0.365
   4   3p1/2  1/2   1   4      -2.45980007         7604.487    -0.365
   4   3p3/2  3/2  -2   3      -2.38119630         4284.128     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.073
                                      (S)             4.091
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000336

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085582      -345275.147    -0.997
   5   1s1/2  1/2  -1   2    -109.41085879       345275.155     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831324       -23350.200    -1.000
   5   2s1/2  1/2  -1   2      -6.76831499        23350.209     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924448        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924504        -1182.287    -0.333
   5   2p1/2 -1/2   1   6      -4.01159868        -6010.502     0.333
   5   2p3/2  1/2  -2   3      -3.97924560         1182.390     0.333
   5   2p1/2  1/2   1   3      -4.01159811         6010.397    -0.333
   5   2p3/2  3/2  -2   2      -3.97924617         3547.015     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64712294     -1761353.755    -0.992
   6   1s1/2  1/2  -1   2    -355.64711816      1761353.777     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980247      -154128.704    -0.999
   6   2s1/2  1/2  -1   2     -38.15979168       154128.740     0.999
                                                      0.035    -0.000

   6   2p3/2 -3/2  -2  10     -31.29243477       -25845.891    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243125        -8615.478    -0.333
   6   2p1/2 -1/2   1   5     -31.71541712       -45066.901     0.332
   6   2p3/2  1/2  -2   3     -31.29242774         8615.118     0.333
   6   2p1/2  1/2   1   3     -31.71542061        45067.256    -0.332
   6   2p3/2  3/2  -2   2     -31.29242422        25845.897     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108459       -21256.158    -1.000
   6   3s1/2  1/2  -1   3      -3.39104797        21256.194     1.000
                                                      0.036    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731950        -2974.426    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730622         -992.167    -0.333
   6   3p1/2 -1/2   1   5      -1.70555360        -5200.188     0.332
   6   3p3/2  1/2  -2   3      -1.65729294          990.790     0.334
   6   3p1/2  1/2   1   3      -1.70556680         5201.549    -0.334
   6   3p3/2  3/2  -2   3      -1.65727967         2974.440     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000088

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05462830     -2023733.561    -0.991
   7   1s1/2  1/2  -1   2    -392.05462536      2023733.548     0.991
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -43.01048607      -180158.609    -0.998
   7   2s1/2  1/2  -1   3     -43.01069475       180157.441     0.998
                                                     -1.168     0.000

   7   2p3/2 -3/2  -2   9     -35.61449664       -30276.065    -0.998
   7   2p3/2 -1/2  -2   3     -35.61455085       -10089.346    -0.333
   7   2p1/2 -1/2   1   5     -36.13489377       -53015.774     0.332
   7   2p3/2  1/2  -2   3     -35.61460507        10094.633     0.332
   7   2p1/2  1/2   1   3     -36.13484072        53010.688    -0.331
   7   2p3/2  3/2  -2   2     -35.61465930        30275.866     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95314581       -25413.722    -1.000
   7   3s1/2  1/2  -1   3      -3.95368185        25414.126     1.000
                                                      0.404    -0.000

   7   3p3/2 -3/2  -2  14      -2.03432798        -3605.489    -1.000
   7   3p3/2 -1/2  -2   4      -2.03450084        -1193.367    -0.341
   7   3p1/2 -1/2   1   5      -2.09623580        -6341.378     0.341
   7   3p3/2  1/2  -2   3      -2.03467467         1210.537     0.326
   7   3p1/2  1/2   1   3      -2.09606135         6324.109    -0.325
   7   3p3/2  3/2  -2   3      -2.03484950         3605.589     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.772
                                      (S)            -0.776
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000105

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21946485     -2312162.331    -0.990
   8   1s1/2  1/2  -1   2    -430.21947799      2312161.890     0.990
                                                     -0.441     0.000

   8   2s1/2 -1/2  -1   7     -48.06261847      -209117.765    -0.998
   8   2s1/2  1/2  -1   3     -48.06532758       209102.681     0.998
                                                    -15.084     0.000

   8   2p3/2 -3/2  -2   9     -40.11759774       -35188.081    -0.998
   8   2p3/2 -1/2  -2   4     -40.11830355       -11696.164    -0.336
   8   2p1/2 -1/2   1   5     -40.75260466       -61915.060     0.335
   8   2p3/2  1/2  -2   3     -40.11901091        11762.032     0.330
   8   2p1/2  1/2   1   3     -40.75191296        61851.778    -0.329
   8   2p3/2  3/2  -2   3     -40.11971981        35185.533     0.998
                                                      0.039     0.000

   8   3s1/2 -1/2  -1  11      -4.49882361       -29949.828    -1.000
   8   3s1/2  1/2  -1   3      -4.50517457        29956.405     1.000
                                                      6.577    -0.000

   8   3p3/2 -3/2  -2  14      -2.39123189        -4287.212    -1.000
   8   3p3/2 -1/2  -2   4      -2.39318135        -1343.457    -0.402
   8   3p1/2 -1/2   1   5      -2.47224388        -7654.917     0.402
   8   3p3/2  1/2  -2   4      -2.39523252         1537.907     0.259
   8   3p1/2  1/2   1   4      -2.47018324         7458.980    -0.259
   8   3p3/2  3/2  -2   3      -2.39740316         4288.699     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.909
                                      (S)            -8.948
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000600


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324733078
                  INT       -0.0324733078     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000676913
                  INT       -0.0000676913     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000017077
                  INT        0.0000017077     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240782170
                  INT       -0.0240782170     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002108991
                  INT       -0.0002108991     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000402624
                  INT       -0.0000402624     RAT   1.0000000000
 IT   3  charge   DNS        0.0010784615
                  INT        0.0010784615     RAT   1.0000000000
 IT   3  spin     DNS       -0.0014012260
                  INT       -0.0014012260     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000278675
                  INT        0.0000278675     RAT   1.0000000000
 IT   4  charge   DNS        0.0152117625
                  INT        0.0152117625     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015338508
                  INT       -0.0015338508     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000044762
                  INT       -0.0000044762     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305050
                  INT       -0.0329305050     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000786689
                  INT       -0.0000786689     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000019
                  INT        0.0000000019     RAT   0.9999999740
 IT   6  charge   DNS       -0.0499934530
                  INT       -0.0499934530     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003468835
                  INT       -0.0003468835     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000079400
                  INT        0.0000079400     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436042826
                  INT       -0.0436042826     RAT   1.0000000000
 IT   7  spin     DNS        0.0000344158
                  INT        0.0000344158     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000293732
                  INT       -0.0000293732     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277216694
                  INT       -0.0277216694     RAT   1.0000000000
 IT   8  spin     DNS        0.0023383145
                  INT        0.0023383145     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001436237
                  INT       -0.0001436237     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999958298
 <SCF>:     TOTDOSEF    30.2896162041  TOTDOSEFX   30.2896162041

 <CHRDNS>:  TOTNOS       8.9999958298  DQ          -0.0000041702
 <CHRDNS>:  TOTDOS      30.2896162041  TOTDOSX     30.2896162041


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000417 els.
 E_F CORRECTION      0.00000014
 NEW FERMI ENERGY    0.69920691


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.70 s      0.00
  p    1.5608   1.5347    0.0060  -0.0004   0.00021 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0118   0.0004  -0.00058 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0026   0.0003  -0.00013  0.00000   -0.00
 sum   3.5362   2.9680    0.0208  -0.0000  -0.00050 -0.00001    -0.71 v+c   -0.71
 E_band         1.28632597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.95 s      0.38
  p    2.6624   0.6619   -0.0085  -0.0002   0.00005 -0.00002    -0.02 ns    -0.00
  d   17.3175   2.6044   -0.2703  -0.0039   0.01276 -0.00015    -0.02 cor    0.38
  f    0.3788   0.0666    0.0025   0.0002  -0.00010  0.00001   -0.00
 sum  20.5244   3.8965   -0.2761  -0.0041   0.01272 -0.00016    -0.99 v+c   -0.61
 E_band         2.21885339 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0004  -0.00000  0.00000    -2.13 s      2.06
  p    2.4762   0.7278   -0.0045  -0.0006   0.00010 -0.00001    -0.01 ns    -0.01
  d   17.7921   3.5920   -0.1407  -0.0206   0.00450  0.00030     0.15 cor    2.05
  f    0.3654   0.0633    0.0024   0.0002  -0.00010  0.00001   -0.00
 sum  20.7943   4.9897   -0.1424  -0.0213   0.00450  0.00029    -1.99 v+c    0.06
 E_band         2.86840849 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0004  -0.0006  -0.00000  0.00000    -3.31 s      4.09
  p    2.4093   0.7692   -0.0026  -0.0009   0.00011 -0.00001    -0.00 ns    -0.02
  d   16.2508   4.5988    0.1040  -0.0403  -0.00919  0.00035     0.30 cor    4.07
  f    0.3523   0.0605    0.0024   0.0002  -0.00010  0.00001   -0.00
 sum  19.1724   6.0683    0.1041  -0.0415  -0.00918  0.00035    -3.01 v+c    1.06
 E_band         3.50215962 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0025   0.0002  -0.00000 -0.00000     0.53 s      0.02
  p    1.4922   1.5392    0.0064  -0.0001  -0.00011  0.00000     0.00 ns    -0.00
  d    1.9191   0.3695   -0.0051  -0.0007   0.00046 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum   3.9893   3.0118    0.0031  -0.0008   0.00039  0.00000     0.54 v+c    0.55
 E_band         1.26496557 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0022  -0.0001  -0.00000  0.00000    -0.24 s      0.09
  p    2.0718   0.7246    0.0033  -0.0006  -0.00014  0.00001     0.01 ns    -0.00
  d   11.9317   2.5905    0.0990  -0.0009  -0.00446  0.00005     0.01 cor    0.09
  f    0.3699   0.0687   -0.0006  -0.0002   0.00004 -0.00000    0.00
 sum  14.5902   3.9358    0.1039  -0.0018  -0.00457  0.00005    -0.21 v+c   -0.12
 E_band         2.16198126 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0022   0.0001  -0.00000 -0.00000     0.43 s     -0.78
  p    1.9748   0.7830    0.0039  -0.0004  -0.00014  0.00000     0.01 ns     0.00
  d   16.7931   3.5852    0.1799   0.0078  -0.00567 -0.00021    -0.09 cor   -0.77
  f    0.3550   0.0657   -0.0007  -0.0002   0.00004 -0.00000    0.00
 sum  19.3421   5.0266    0.1854   0.0073  -0.00577 -0.00021     0.35 v+c   -0.42
 E_band         2.80459921 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0022   0.0009  -0.00000 -0.00000     5.15 s     -8.95
  p    1.9598   0.8148    0.0027   0.0009  -0.00012 -0.00001    -0.02 ns     0.04
  d   21.2697   4.6079    0.2166   0.0890   0.02981 -0.00125    -0.85 cor   -8.91
  f    0.3409   0.0627   -0.0005  -0.0002   0.00004 -0.00000    0.00
 sum  23.7954   6.1068    0.2210   0.0905   0.02972 -0.00125     4.28 v+c   -4.63
 E_band         3.45561132 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2896   9.0000             0.0062           -0.00019
 E_band         4.88406329 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968047881392083     
 <SCF>:   QEL    21.896544895720840     
 <SCF>:   QEL    22.989650096113543     
 <SCF>:   QEL    24.068287240915566     
 <SCF>:   QEL    13.011773688306507     
 <SCF>:   QEL    21.935760438835167     
 <SCF>:   QEL    23.026569267991789     
 <SCF>:   QEL    24.106813802959863     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98965  -0.01035  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06829   0.06829  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02657   0.02657   0.00000    2   0.00714  -0.00500
       8   721  24  24.10681   0.10681  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211413

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750887
 *******************************************************************************

     rms-error for type  1:  V =  5.7268D-05     B =  8.6852D-06
     rms-error for type  2:  V =  2.8200D-05     B =  1.3467D-05
     rms-error for type  3:  V =  6.5449D-05     B =  1.2623D-04
     rms-error for type  4:  V =  7.4214D-05     B =  9.6385D-05
     rms-error for type  5:  V =  4.6521D-05     B =  1.6597D-05
     rms-error for type  6:  V =  1.3675D-04     B =  1.1456D-05
     rms-error for type  7:  V =  1.4568D-04     B =  3.9614D-05
     rms-error for type  8:  V =  4.6640D-04     B =  7.3774D-05
     iter.  82     average:  V =  4.6640D-04     B =  1.2623D-04

     execution time for last iteration        13.708 sec


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


 *******************************************************************************
  82 ERR 0.466E-03 0.126E-03 EF  0.69921  0.00000 D  30.290 M   0.0062  -0.0002
     ETOT      -3090.30211413    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388228     2     2    core     -
          Al     1  13   2  s  1/2      -6.751620     2     4    core     -
          Al     1  13   2  p  1/2      -3.994705
          Al     1  13   2  p  3/2      -3.962381     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622518     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133193     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689035
          Ti     2  22   2  p  3/2     -31.266035     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686582
          Ti     2  22   3  p  3/2      -1.638479     6    18    core     -

          V      3  23   1  s  1/2    -392.031472     2     2    core     -
          V      3  23   2  s  1/2     -42.986866     2     4    core     -
          V      3  23   2  p  1/2     -36.111218
          V      3  23   2  p  3/2     -35.590926     6    10    core     -
          V      3  23   3  s  1/2      -3.933656     2    12    core     -
          V      3  23   3  p  1/2      -2.077474
          V      3  23   3  p  3/2      -2.016042     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204628     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050037     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738250
          Cr     4  24   2  p  3/2     -40.104658     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489609     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459308
          Cr     4  24   3  p  3/2      -2.382599     6    18    core     -

          Al     5  13   1  s  1/2    -109.410857     2     2    core     -
          Al     5  13   2  s  1/2      -6.768314     2     4    core     -
          Al     5  13   2  p  1/2      -4.011598
          Al     5  13   2  p  3/2      -3.979245     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647121     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159797     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715419
          Ti     6  22   2  p  3/2     -31.292430     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391066     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705560
          Ti     6  22   3  p  3/2      -1.657299     6    18    core     -

          V      7  23   1  s  1/2    -392.054627     2     2    core     -
          V      7  23   2  s  1/2     -43.010590     2     4    core     -
          V      7  23   2  p  1/2     -36.134867
          V      7  23   2  p  3/2     -35.614578     6    10    core     -
          V      7  23   3  s  1/2      -3.953414     2    12    core     -
          V      7  23   3  p  1/2      -2.096147
          V      7  23   3  p  3/2      -2.034589     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219474     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063975     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752259
          Cr     8  24   2  p  3/2     -40.118660     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502000     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471104
          Cr     8  24   3  p  3/2      -2.394318     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823201      -345271.655    -0.997
   1   1s1/2  1/2  -1   2    -109.38822371       345271.660     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162438       -23337.704    -1.000
   1   2s1/2  1/2  -1   3      -6.75161521        23337.701     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238621        -3544.022    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238261        -1181.671    -0.333
   1   2p1/2 -1/2   1   5      -3.99470274        -6005.103     0.333
   1   2p3/2  1/2  -2   3      -3.96237901         1181.011     0.333
   1   2p1/2  1/2   1   3      -3.99470633         6005.762    -0.333
   1   2p3/2  3/2  -2   2      -3.96237541         3544.023     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    -355.62251935     -1761355.390    -0.992
   2   1s1/2  1/2  -1   2    -355.62251725      1761355.399     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13323633      -154129.520    -0.999
   2   2s1/2  1/2  -1   3     -38.13314979       154129.983     0.999
                                                      0.463    -0.000

   2   2p3/2 -3/2  -2  10     -31.26606949       -25846.383    -0.998
   2   2p3/2 -1/2  -2   3     -31.26604646        -8616.653    -0.333
   2   2p1/2 -1/2   1   5     -31.68902359       -45066.883     0.332
   2   2p3/2  1/2  -2   3     -31.26602344         8614.296     0.333
   2   2p1/2  1/2   1   3     -31.68904618        45069.161    -0.332
   2   2p3/2  3/2  -2   2     -31.26600042        25846.461     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37062513       -21222.686    -1.000
   2   3s1/2  1/2  -1   3      -3.37037501        21222.596     1.000
                                                     -0.090     0.000

   2   3p3/2 -3/2  -2  14      -1.63860196        -2966.702    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851968         -993.188    -0.329
   2   3p1/2 -1/2   1   5      -1.68654079        -5183.367     0.329
   2   3p3/2  1/2  -2   3      -1.63843769          984.668     0.338
   2   3p1/2  1/2   1   3      -1.68662294         5191.909    -0.338
   2   3p3/2  3/2  -2   3      -1.63835597         2966.677     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.379
                                      (S)             0.382
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000172

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03147340     -2023733.230    -0.991
   3   1s1/2  1/2  -1   2    -392.03146969      2023733.303     0.991
                                                      0.073    -0.000

   3   2s1/2 -1/2  -1   7     -42.98712970      -180156.455    -0.998
   3   2s1/2  1/2  -1   3     -42.98660248       180159.352     0.998
                                                      2.897    -0.000

   3   2p3/2 -3/2  -2   9     -35.59113374       -30275.843    -0.998
   3   2p3/2 -1/2  -2   3     -35.59099520       -10098.789    -0.332
   3   2p1/2 -1/2   1   5     -36.11115034       -53006.949     0.331
   3   2p3/2  1/2  -2   3     -35.59085674        10085.285     0.333
   3   2p1/2  1/2   1   3     -36.11128593        53019.956    -0.332
   3   2p3/2  3/2  -2   3     -35.59071834        30276.333     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93434113       -25389.096    -1.000
   3   3s1/2  1/2  -1   3      -3.93297103        25388.187     1.000
                                                     -0.908     0.000

   3   3p3/2 -3/2  -2  14      -2.01671189        -3599.483    -1.000
   3   3p3/2 -1/2  -2   4      -2.01625850        -1222.571    -0.314
   3   3p1/2 -1/2   1   5      -2.07725640        -6299.486     0.313
   3   3p3/2  1/2  -2   3      -2.01581176         1178.417     0.352
   3   3p1/2  1/2   1   3      -2.07770449         6343.850    -0.352
   3   3p3/2  3/2  -2   3      -2.01537139         3599.269     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.051
                                      (S)             2.062
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000400

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20463305     -2312159.324    -0.990
   4   1s1/2  1/2  -1   2    -430.20462308      2312159.530     0.990
                                                      0.206    -0.000

   4   2s1/2 -1/2  -1   7     -48.05065025      -209105.567    -0.998
   4   2s1/2  1/2  -1   3     -48.04942358       209112.378     0.998
                                                      6.811    -0.000

   4   2p3/2 -3/2  -2   9     -40.10513930       -35185.917    -0.998
   4   2p3/2 -1/2  -2   3     -40.10481823       -11743.798    -0.331
   4   2p1/2 -1/2   1   5     -40.73809355       -61868.642     0.330
   4   2p3/2  1/2  -2   3     -40.10449748        11713.930     0.334
   4   2p1/2  1/2   1   3     -40.73840724        61897.343    -0.333
   4   2p3/2  3/2  -2   3     -40.10417705        35187.067     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49105131       -29941.496    -1.000
   4   3s1/2  1/2  -1   3      -4.48816714        29938.568     1.000
                                                     -2.928     0.000

   4   3p3/2 -3/2  -2  14      -2.38400102        -4284.788    -1.000
   4   3p3/2 -1/2  -2   4      -2.38304303        -1474.608    -0.300
   4   3p1/2 -1/2   1   5      -2.45886125        -7515.620     0.300
   4   3p3/2  1/2  -2   4      -2.38210874         1386.410     0.365
   4   3p1/2  1/2   1   4      -2.45979976         7604.476    -0.365
   4   3p3/2  3/2  -2   3      -2.38119649         4284.128     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.071
                                      (S)             4.090
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000335

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085564      -345275.147    -0.997
   5   1s1/2  1/2  -1   2    -109.41085861       345275.154     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831315       -23350.200    -1.000
   5   2s1/2  1/2  -1   2      -6.76831489        23350.209     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924439        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924495        -1182.287    -0.333
   5   2p1/2 -1/2   1   6      -4.01159859        -6010.502     0.333
   5   2p3/2  1/2  -2   3      -3.97924551         1182.390     0.333
   5   2p1/2  1/2   1   3      -4.01159802         6010.397    -0.333
   5   2p3/2  3/2  -2   2      -3.97924608         3547.015     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64712332     -1761353.756    -0.992
   6   1s1/2  1/2  -1   2    -355.64711853      1761353.777     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980247      -154128.705    -0.999
   6   2s1/2  1/2  -1   2     -38.15979165       154128.740     0.999
                                                      0.036    -0.000

   6   2p3/2 -3/2  -2  10     -31.29243480       -25845.891    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243128        -8615.479    -0.333
   6   2p1/2 -1/2   1   5     -31.71541715       -45066.901     0.332
   6   2p3/2  1/2  -2   3     -31.29242776         8615.118     0.333
   6   2p1/2  1/2   1   3     -31.71542065        45067.257    -0.332
   6   2p3/2  3/2  -2   2     -31.29242424        25845.897     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108446       -21256.158    -1.000
   6   3s1/2  1/2  -1   3      -3.39104777        21256.194     1.000
                                                      0.035    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731937        -2974.426    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730606         -992.168    -0.333
   6   3p1/2 -1/2   1   5      -1.70555342        -5200.187     0.332
   6   3p3/2  1/2  -2   3      -1.65729276          990.789     0.334
   6   3p1/2  1/2   1   3      -1.70556664         5201.550    -0.334
   6   3p3/2  3/2  -2   3      -1.65727946         2974.440     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000088

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05462875     -2023733.561    -0.991
   7   1s1/2  1/2  -1   2    -392.05462581      2023733.548     0.991
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -43.01048613      -180158.610    -0.998
   7   2s1/2  1/2  -1   3     -43.01069469       180157.442     0.998
                                                     -1.167     0.000

   7   2p3/2 -3/2  -2   9     -35.61449673       -30276.065    -0.998
   7   2p3/2 -1/2  -2   3     -35.61455091       -10089.348    -0.333
   7   2p1/2 -1/2   1   5     -36.13489381       -53015.773     0.332
   7   2p3/2  1/2  -2   3     -35.61460510        10094.632     0.332
   7   2p1/2  1/2   1   3     -36.13484078        53010.690    -0.331
   7   2p3/2  3/2  -2   2     -35.61465931        30275.867     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95314576       -25413.722    -1.000
   7   3s1/2  1/2  -1   3      -3.95368151        25414.126     1.000
                                                      0.404    -0.000

   7   3p3/2 -3/2  -2  14      -2.03432793        -3605.489    -1.000
   7   3p3/2 -1/2  -2   4      -2.03450070        -1193.372    -0.341
   7   3p1/2 -1/2   1   5      -2.09623556        -6341.373     0.341
   7   3p3/2  1/2  -2   3      -2.03467444         1210.533     0.326
   7   3p1/2  1/2   1   3      -2.09606120         6324.114    -0.325
   7   3p3/2  3/2  -2   3      -2.03484917         3605.589     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.772
                                      (S)            -0.776
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000105

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21946742     -2312162.333    -0.990
   8   1s1/2  1/2  -1   2    -430.21948056      2312161.892     0.990
                                                     -0.441     0.000

   8   2s1/2 -1/2  -1   7     -48.06262021      -209117.766    -0.998
   8   2s1/2  1/2  -1   3     -48.06532897       209102.684     0.998
                                                    -15.082     0.000

   8   2p3/2 -3/2  -2   9     -40.11759956       -35188.081    -0.998
   8   2p3/2 -1/2  -2   4     -40.11830528       -11696.168    -0.336
   8   2p1/2 -1/2   1   5     -40.75260630       -61915.056     0.335
   8   2p3/2  1/2  -2   3     -40.11901254        11762.028     0.330
   8   2p1/2  1/2   1   3     -40.75191470        61851.782    -0.329
   8   2p3/2  3/2  -2   3     -40.11972135        35185.534     0.998
                                                      0.039     0.000

   8   3s1/2 -1/2  -1  11      -4.49882496       -29949.829    -1.000
   8   3s1/2  1/2  -1   3      -4.50517510        29956.405     1.000
                                                      6.576    -0.000

   8   3p3/2 -3/2  -2  14      -2.39123320        -4287.212    -1.000
   8   3p3/2 -1/2  -2   4      -2.39318242        -1343.467    -0.402
   8   3p1/2 -1/2   1   5      -2.47224464        -7654.908     0.402
   8   3p3/2  1/2  -2   4      -2.39523333         1537.891     0.259
   8   3p1/2  1/2   1   4      -2.47018426         7458.996    -0.259
   8   3p3/2  3/2  -2   3      -2.39740368         4288.700     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.908
                                      (S)            -8.947
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000600


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324733511
                  INT       -0.0324733511     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000676821
                  INT       -0.0000676821     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000017075
                  INT        0.0000017075     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240781635
                  INT       -0.0240781635     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002108988
                  INT       -0.0002108988     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000402571
                  INT       -0.0000402571     RAT   1.0000000000
 IT   3  charge   DNS        0.0010781531
                  INT        0.0010781531     RAT   1.0000000000
 IT   3  spin     DNS       -0.0014008896
                  INT       -0.0014008896     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000278560
                  INT        0.0000278560     RAT   1.0000000000
 IT   4  charge   DNS        0.0152113645
                  INT        0.0152113645     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015335699
                  INT       -0.0015335699     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000044752
                  INT       -0.0000044752     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305382
                  INT       -0.0329305382     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000786572
                  INT       -0.0000786572     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000019
                  INT        0.0000000019     RAT   0.9999999929
 IT   6  charge   DNS       -0.0499935811
                  INT       -0.0499935811     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003468303
                  INT       -0.0003468303     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000079355
                  INT        0.0000079355     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436044374
                  INT       -0.0436044374     RAT   1.0000000000
 IT   7  spin     DNS        0.0000343341
                  INT        0.0000343341     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000293680
                  INT       -0.0000293680     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277211231
                  INT       -0.0277211231     RAT   1.0000000000
 IT   8  spin     DNS        0.0023379243
                  INT        0.0023379243     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001436011
                  INT       -0.0001436011     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000007935
 <SCF>:     TOTDOSEF    30.2895983044  TOTDOSEFX   30.2895983044

 <CHRDNS>:  TOTNOS       9.0000007935  DQ           0.0000007935
 <CHRDNS>:  TOTDOS      30.2895983044  TOTDOSX     30.2895983044


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000079 els.
 E_F CORRECTION     -0.00000003
 NEW FERMI ENERGY    0.69920688


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.70 s      0.00
  p    1.5608   1.5347    0.0059  -0.0004   0.00021 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0118   0.0004  -0.00058 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0026   0.0003  -0.00013  0.00000   -0.00
 sum   3.5362   2.9680    0.0208  -0.0000  -0.00050 -0.00001    -0.71 v+c   -0.71
 E_band         1.28632587 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.95 s      0.38
  p    2.6624   0.6619   -0.0085  -0.0002   0.00005 -0.00002    -0.02 ns    -0.00
  d   17.3174   2.6044   -0.2702  -0.0039   0.01276 -0.00015    -0.02 cor    0.38
  f    0.3788   0.0666    0.0025   0.0002  -0.00010  0.00001   -0.00
 sum  20.5243   3.8965   -0.2760  -0.0041   0.01272 -0.00016    -0.99 v+c   -0.61
 E_band         2.21885220 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0004  -0.00000  0.00000    -2.13 s      2.06
  p    2.4762   0.7278   -0.0045  -0.0006   0.00010 -0.00001    -0.01 ns    -0.01
  d   17.7921   3.5920   -0.1407  -0.0205   0.00450  0.00030     0.15 cor    2.05
  f    0.3654   0.0633    0.0024   0.0002  -0.00010  0.00001   -0.00
 sum  20.7942   4.9896   -0.1424  -0.0213   0.00450  0.00029    -1.99 v+c    0.06
 E_band         2.86840496 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0004  -0.0006  -0.00000  0.00000    -3.31 s      4.09
  p    2.4092   0.7692   -0.0026  -0.0009   0.00011 -0.00001    -0.00 ns    -0.02
  d   16.2508   4.5988    0.1039  -0.0403  -0.00919  0.00035     0.30 cor    4.07
  f    0.3523   0.0605    0.0024   0.0002  -0.00010  0.00001   -0.00
 sum  19.1724   6.0683    0.1040  -0.0415  -0.00918  0.00035    -3.01 v+c    1.06
 E_band         3.50215532 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0025   0.0002  -0.00000 -0.00000     0.53 s      0.02
  p    1.4922   1.5392    0.0064  -0.0001  -0.00011  0.00000     0.00 ns    -0.00
  d    1.9191   0.3695   -0.0051  -0.0007   0.00046 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum   3.9893   3.0118    0.0031  -0.0008   0.00039  0.00000     0.54 v+c    0.55
 E_band         1.26496537 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0022  -0.0001  -0.00000  0.00000    -0.24 s      0.09
  p    2.0718   0.7246    0.0033  -0.0006  -0.00014  0.00001     0.01 ns    -0.00
  d   11.9317   2.5905    0.0990  -0.0009  -0.00446  0.00005     0.01 cor    0.09
  f    0.3699   0.0687   -0.0006  -0.0002   0.00004 -0.00000    0.00
 sum  14.5902   3.9358    0.1039  -0.0018  -0.00457  0.00005    -0.21 v+c   -0.12
 E_band         2.16197939 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0022   0.0001  -0.00000 -0.00000     0.43 s     -0.78
  p    1.9748   0.7830    0.0039  -0.0004  -0.00014  0.00000     0.01 ns     0.00
  d   16.7931   3.5852    0.1799   0.0078  -0.00567 -0.00021    -0.09 cor   -0.77
  f    0.3550   0.0657   -0.0007  -0.0002   0.00004 -0.00000    0.00
 sum  19.3421   5.0266    0.1854   0.0073  -0.00577 -0.00021     0.35 v+c   -0.42
 E_band         2.80459655 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0022   0.0009  -0.00000 -0.00000     5.15 s     -8.95
  p    1.9598   0.8148    0.0027   0.0009  -0.00012 -0.00001    -0.02 ns     0.04
  d   21.2697   4.6079    0.2165   0.0889   0.02980 -0.00125    -0.85 cor   -8.91
  f    0.3409   0.0627   -0.0005  -0.0002   0.00004 -0.00000    0.00
 sum  23.7954   6.1068    0.2209   0.0905   0.02972 -0.00125     4.28 v+c   -4.63
 E_band         3.45562615 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2896   9.0000             0.0062           -0.00019
 E_band         4.88406313 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968047867968105     
 <SCF>:   QEL    21.896543234631174     
 <SCF>:   QEL    22.989644480362458     
 <SCF>:   QEL    24.068279935567986     
 <SCF>:   QEL    13.011773174901231     
 <SCF>:   QEL    21.935757105590078     
 <SCF>:   QEL    23.026564407568841     
 <SCF>:   QEL    24.106840178969133     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10684   0.10684   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211414

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750887
 *******************************************************************************

     rms-error for type  1:  V =  3.1078D-05     B =  8.6472D-06
     rms-error for type  2:  V =  4.2396D-05     B =  1.3344D-05
     rms-error for type  3:  V =  3.2674D-05     B =  1.2561D-04
     rms-error for type  4:  V =  2.2406D-05     B =  9.6050D-05
     rms-error for type  5:  V =  2.3579D-05     B =  1.6546D-05
     rms-error for type  6:  V =  5.9691D-05     B =  1.1352D-05
     rms-error for type  7:  V =  4.9485D-05     B =  3.9518D-05
     rms-error for type  8:  V =  1.7187D-04     B =  7.4108D-05
     iter.  83     average:  V =  1.7187D-04     B =  1.2561D-04

     execution time for last iteration        13.694 sec


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


 *******************************************************************************
  83 ERR 0.172E-03 0.126E-03 EF  0.69921 -0.00000 D  30.290 M   0.0062  -0.0002
     ETOT      -3090.30211414    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388228     2     2    core     -
          Al     1  13   2  s  1/2      -6.751620     2     4    core     -
          Al     1  13   2  p  1/2      -3.994705
          Al     1  13   2  p  3/2      -3.962381     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622522     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133195     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689037
          Ti     2  22   2  p  3/2     -31.266037     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686582
          Ti     2  22   3  p  3/2      -1.638479     6    18    core     -

          V      3  23   1  s  1/2    -392.031475     2     2    core     -
          V      3  23   2  s  1/2     -42.986867     2     4    core     -
          V      3  23   2  p  1/2     -36.111220
          V      3  23   2  p  3/2     -35.590928     6    10    core     -
          V      3  23   3  s  1/2      -3.933656     2    12    core     -
          V      3  23   3  p  1/2      -2.077474
          V      3  23   3  p  3/2      -2.016042     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204634     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050039     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738253
          Cr     4  24   2  p  3/2     -40.104661     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489609     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459308
          Cr     4  24   3  p  3/2      -2.382599     6    18    core     -

          Al     5  13   1  s  1/2    -109.410857     2     2    core     -
          Al     5  13   2  s  1/2      -6.768314     2     4    core     -
          Al     5  13   2  p  1/2      -4.011598
          Al     5  13   2  p  3/2      -3.979245     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647123     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159798     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715420
          Ti     6  22   2  p  3/2     -31.292430     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391066     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705560
          Ti     6  22   3  p  3/2      -1.657299     6    18    core     -

          V      7  23   1  s  1/2    -392.054630     2     2    core     -
          V      7  23   2  s  1/2     -43.010591     2     4    core     -
          V      7  23   2  p  1/2     -36.134868
          V      7  23   2  p  3/2     -35.614579     6    10    core     -
          V      7  23   3  s  1/2      -3.953414     2    12    core     -
          V      7  23   3  p  1/2      -2.096147
          V      7  23   3  p  3/2      -2.034589     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219478     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063976     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752260
          Cr     8  24   2  p  3/2     -40.118662     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502000     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471104
          Cr     8  24   3  p  3/2      -2.394318     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823216      -345271.654    -0.997
   1   1s1/2  1/2  -1   2    -109.38822387       345271.660     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162432       -23337.705    -1.000
   1   2s1/2  1/2  -1   3      -6.75161515        23337.702     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238618        -3544.022    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238258        -1181.671    -0.333
   1   2p1/2 -1/2   1   5      -3.99470271        -6005.103     0.333
   1   2p3/2  1/2  -2   3      -3.96237898         1181.011     0.333
   1   2p1/2  1/2   1   3      -3.99470631         6005.762    -0.333
   1   2p3/2  3/2  -2   2      -3.96237539         3544.023     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    -355.62252325     -1761355.393    -0.992
   2   1s1/2  1/2  -1   2    -355.62252114      1761355.402     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13323785      -154129.525    -0.999
   2   2s1/2  1/2  -1   3     -38.13315141       154129.987     0.999
                                                      0.463    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607128       -25846.384    -0.998
   2   2p3/2 -1/2  -2   3     -31.26604828        -8616.652    -0.333
   2   2p1/2 -1/2   1   5     -31.68902545       -45066.886     0.332
   2   2p3/2  1/2  -2   3     -31.26602528         8614.297     0.333
   2   2p1/2  1/2   1   3     -31.68904801        45069.161    -0.332
   2   2p3/2  3/2  -2   2     -31.26600229        25846.462     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37062509       -21222.688    -1.000
   2   3s1/2  1/2  -1   3      -3.37037525        21222.597     1.000
                                                     -0.090     0.000

   2   3p3/2 -3/2  -2  14      -1.63860190        -2966.702    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851972         -993.183    -0.329
   2   3p1/2 -1/2   1   5      -1.68654092        -5183.373     0.329
   2   3p3/2  1/2  -2   3      -1.63843781          984.673     0.338
   2   3p1/2  1/2   1   3      -1.68662298         5191.905    -0.338
   2   3p3/2  3/2  -2   3      -1.63835619         2966.678     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.379
                                      (S)             0.381
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000172

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03147695     -2023733.233    -0.991
   3   1s1/2  1/2  -1   2    -392.03147324      2023733.306     0.991
                                                      0.073    -0.000

   3   2s1/2 -1/2  -1   7     -42.98713054      -180156.462    -0.998
   3   2s1/2  1/2  -1   3     -42.98660430       180159.354     0.998
                                                      2.892    -0.000

   3   2p3/2 -3/2  -2   9     -35.59113494       -30275.844    -0.998
   3   2p3/2 -1/2  -2   3     -35.59099665       -10098.777    -0.332
   3   2p1/2 -1/2   1   5     -36.11115206       -53006.963     0.331
   3   2p3/2  1/2  -2   3     -35.59085844        10085.298     0.333
   3   2p1/2  1/2   1   3     -36.11128741        53019.946    -0.332
   3   2p3/2  3/2  -2   3     -35.59072030        30276.333     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93433986       -25389.096    -1.000
   3   3s1/2  1/2  -1   3      -3.93297230        25388.190     1.000
                                                     -0.907     0.000

   3   3p3/2 -3/2  -2  14      -2.01671065        -3599.483    -1.000
   3   3p3/2 -1/2  -2   4      -2.01625811        -1222.528    -0.314
   3   3p1/2 -1/2   1   5      -2.07725680        -6299.531     0.313
   3   3p3/2  1/2  -2   3      -2.01581219         1178.455     0.352
   3   3p1/2  1/2   1   3      -2.07770405         6343.812    -0.352
   3   3p3/2  3/2  -2   3      -2.01537263         3599.269     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.047
                                      (S)             2.058
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000399

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20463875     -2312159.329    -0.990
   4   1s1/2  1/2  -1   2    -430.20462878      2312159.535     0.990
                                                      0.206    -0.000

   4   2s1/2 -1/2  -1   7     -48.05065194      -209105.576    -0.998
   4   2s1/2  1/2  -1   3     -48.04942630       209112.382     0.998
                                                      6.806    -0.000

   4   2p3/2 -3/2  -2   9     -40.10514150       -35185.919    -0.998
   4   2p3/2 -1/2  -2   3     -40.10482070       -11743.786    -0.331
   4   2p1/2 -1/2   1   5     -40.73809631       -61868.657     0.330
   4   2p3/2  1/2  -2   3     -40.10450021        11713.943     0.334
   4   2p1/2  1/2   1   3     -40.73840974        61897.334    -0.333
   4   2p3/2  3/2  -2   3     -40.10418004        35187.068     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49105023       -29941.497    -1.000
   4   3s1/2  1/2  -1   3      -4.48816848        29938.572     1.000
                                                     -2.926     0.000

   4   3p3/2 -3/2  -2  14      -2.38399996        -4284.789    -1.000
   4   3p3/2 -1/2  -2   4      -2.38304279        -1474.567    -0.300
   4   3p1/2 -1/2   1   5      -2.45886173        -7515.662     0.300
   4   3p3/2  1/2  -2   4      -2.38210929         1386.444     0.365
   4   3p1/2  1/2   1   4      -2.45979945         7604.444    -0.365
   4   3p3/2  3/2  -2   3      -2.38119779         4284.129     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.068
                                      (S)             4.086
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000335

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085528      -345275.147    -0.997
   5   1s1/2  1/2  -1   2    -109.41085825       345275.154     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831307       -23350.200    -1.000
   5   2s1/2  1/2  -1   2      -6.76831481        23350.209     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924431        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924488        -1182.287    -0.333
   5   2p1/2 -1/2   1   6      -4.01159852        -6010.502     0.333
   5   2p3/2  1/2  -2   3      -3.97924544         1182.390     0.333
   5   2p1/2  1/2   1   3      -4.01159795         6010.397    -0.333
   5   2p3/2  3/2  -2   2      -3.97924600         3547.015     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64712507     -1761353.757    -0.992
   6   1s1/2  1/2  -1   2    -355.64712030      1761353.779     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980302      -154128.707    -0.999
   6   2s1/2  1/2  -1   2     -38.15979213       154128.743     0.999
                                                      0.036    -0.000

   6   2p3/2 -3/2  -2  10     -31.29243548       -25845.892    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243194        -8615.480    -0.333
   6   2p1/2 -1/2   1   5     -31.71541780       -45066.901     0.332
   6   2p3/2  1/2  -2   3     -31.29242840         8615.117     0.333
   6   2p1/2  1/2   1   3     -31.71542131        45067.258    -0.332
   6   2p3/2  3/2  -2   2     -31.29242486        25845.897     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108452       -21256.159    -1.000
   6   3s1/2  1/2  -1   3      -3.39104762        21256.194     1.000
                                                      0.035    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731942        -2974.426    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730604         -992.172    -0.332
   6   3p1/2 -1/2   1   5      -1.70555333        -5200.183     0.332
   6   3p3/2  1/2  -2   3      -1.65729267          990.786     0.334
   6   3p1/2  1/2   1   3      -1.70556663         5201.554    -0.334
   6   3p3/2  3/2  -2   3      -1.65727931         2974.441     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000088

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05463099     -2023733.563    -0.991
   7   1s1/2  1/2  -1   2    -392.05462805      2023733.550     0.991
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -43.01048711      -180158.611    -0.998
   7   2s1/2  1/2  -1   3     -43.01069531       180157.446     0.998
                                                     -1.165     0.000

   7   2p3/2 -3/2  -2   9     -35.61449784       -30276.065    -0.998
   7   2p3/2 -1/2  -2   3     -35.61455192       -10089.353    -0.333
   7   2p1/2 -1/2   1   5     -36.13489473       -53015.770     0.332
   7   2p3/2  1/2  -2   3     -35.61460602        10094.627     0.332
   7   2p1/2  1/2   1   3     -36.13484180        53010.696    -0.331
   7   2p3/2  3/2  -2   2     -35.61466012        30275.867     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95314632       -25413.723    -1.000
   7   3s1/2  1/2  -1   3      -3.95368113        25414.127     1.000
                                                      0.403    -0.000

   7   3p3/2 -3/2  -2  14      -2.03432847        -3605.489    -1.000
   7   3p3/2 -1/2  -2   4      -2.03450094        -1193.386    -0.341
   7   3p1/2 -1/2   1   5      -2.09623549        -6341.359     0.341
   7   3p3/2  1/2  -2   3      -2.03467437         1210.517     0.326
   7   3p1/2  1/2   1   3      -2.09606144         6324.130    -0.325
   7   3p3/2  3/2  -2   3      -2.03484879         3605.589     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.770
                                      (S)            -0.774
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000105

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21947152     -2312162.337    -0.990
   8   1s1/2  1/2  -1   2    -430.21948465      2312161.897     0.990
                                                     -0.441     0.000

   8   2s1/2 -1/2  -1   7     -48.06262184      -209117.769    -0.998
   8   2s1/2  1/2  -1   3     -48.06532946       209102.693     0.998
                                                    -15.076     0.000

   8   2p3/2 -3/2  -2   9     -40.11760139       -35188.082    -0.998
   8   2p3/2 -1/2  -2   4     -40.11830682       -11696.182    -0.336
   8   2p1/2 -1/2   1   5     -40.75260757       -61915.045     0.335
   8   2p3/2  1/2  -2   3     -40.11901378        11762.014     0.330
   8   2p1/2  1/2   1   3     -40.75191626        61851.798    -0.329
   8   2p3/2  3/2  -2   3     -40.11972229        35185.536     0.998
                                                      0.039     0.000

   8   3s1/2 -1/2  -1  11      -4.49882619       -29949.831    -1.000
   8   3s1/2  1/2  -1   3      -4.50517367        29956.404     1.000
                                                      6.573    -0.000

   8   3p3/2 -3/2  -2  14      -2.39123442        -4287.212    -1.000
   8   3p3/2 -1/2  -2   4      -2.39318287        -1343.499    -0.402
   8   3p1/2 -1/2   1   5      -2.47224405        -7654.876     0.402
   8   3p3/2  1/2  -2   4      -2.39523293         1537.841     0.259
   8   3p1/2  1/2   1   4      -2.47018453         7459.047    -0.259
   8   3p3/2  3/2  -2   3      -2.39740233         4288.699     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.905
                                      (S)            -8.943
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000600


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324733432
                  INT       -0.0324733432     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000676571
                  INT       -0.0000676571     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000017068
                  INT        0.0000017068     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240782350
                  INT       -0.0240782350     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002108031
                  INT       -0.0002108031     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000402443
                  INT       -0.0000402443     RAT   1.0000000000
 IT   3  charge   DNS        0.0010781071
                  INT        0.0010781071     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013997547
                  INT       -0.0013997547     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000278157
                  INT        0.0000278157     RAT   1.0000000000
 IT   4  charge   DNS        0.0152114218
                  INT        0.0152114218     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015326270
                  INT       -0.0015326270     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000044756
                  INT       -0.0000044756     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305347
                  INT       -0.0329305347     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000786160
                  INT       -0.0000786160     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000022
                  INT        0.0000000022     RAT   1.0000000179
 IT   6  charge   DNS       -0.0499935812
                  INT       -0.0499935812     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003466559
                  INT       -0.0003466559     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000079226
                  INT        0.0000079226     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436044071
                  INT       -0.0436044071     RAT   1.0000000000
 IT   7  spin     DNS        0.0000340536
                  INT        0.0000340536     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000293484
                  INT       -0.0000293484     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277211615
                  INT       -0.0277211615     RAT   1.0000000000
 IT   8  spin     DNS        0.0023365396
                  INT        0.0023365396     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001435338
                  INT       -0.0001435338     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999987393
 <SCF>:     TOTDOSEF    30.2896187647  TOTDOSEFX   30.2896187647

 <CHRDNS>:  TOTNOS       8.9999987393  DQ          -0.0000012607
 <CHRDNS>:  TOTDOS      30.2896187647  TOTDOSX     30.2896187647


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000126 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69920692


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.70 s      0.00
  p    1.5608   1.5347    0.0059  -0.0004   0.00021 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0118   0.0004  -0.00058 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0026   0.0003  -0.00013  0.00000   -0.00
 sum   3.5362   2.9680    0.0208  -0.0000  -0.00050 -0.00001    -0.71 v+c   -0.71
 E_band         1.28632597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.95 s      0.38
  p    2.6624   0.6619   -0.0085  -0.0002   0.00005 -0.00002    -0.02 ns    -0.00
  d   17.3174   2.6044   -0.2701  -0.0039   0.01275 -0.00015    -0.02 cor    0.38
  f    0.3788   0.0666    0.0025   0.0002  -0.00010  0.00001   -0.00
 sum  20.5243   3.8965   -0.2759  -0.0041   0.01271 -0.00016    -0.99 v+c   -0.61
 E_band         2.21885225 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0004  -0.00000  0.00000    -2.13 s      2.06
  p    2.4762   0.7278   -0.0045  -0.0006   0.00010 -0.00001    -0.01 ns    -0.01
  d   17.7921   3.5920   -0.1407  -0.0205   0.00451  0.00030     0.15 cor    2.05
  f    0.3654   0.0633    0.0024   0.0002  -0.00010  0.00001   -0.00
 sum  20.7943   4.9896   -0.1424  -0.0212   0.00451  0.00029    -1.99 v+c    0.06
 E_band         2.86840468 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0004  -0.0006  -0.00000  0.00000    -3.31 s      4.09
  p    2.4092   0.7692   -0.0026  -0.0009   0.00011 -0.00001    -0.00 ns    -0.02
  d   16.2508   4.5988    0.1038  -0.0402  -0.00918  0.00035     0.30 cor    4.07
  f    0.3523   0.0605    0.0023   0.0002  -0.00010  0.00001   -0.00
 sum  19.1724   6.0683    0.1039  -0.0414  -0.00917  0.00035    -3.01 v+c    1.06
 E_band         3.50215623 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0025   0.0002  -0.00000 -0.00000     0.53 s      0.02
  p    1.4922   1.5392    0.0064  -0.0001  -0.00011  0.00000     0.00 ns    -0.00
  d    1.9191   0.3695   -0.0051  -0.0007   0.00046 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum   3.9893   3.0118    0.0031  -0.0008   0.00039  0.00000     0.54 v+c    0.55
 E_band         1.26496549 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0022  -0.0001  -0.00000  0.00000    -0.24 s      0.09
  p    2.0718   0.7246    0.0033  -0.0006  -0.00014  0.00001     0.01 ns    -0.00
  d   11.9317   2.5905    0.0989  -0.0009  -0.00446  0.00005     0.01 cor    0.09
  f    0.3699   0.0687   -0.0006  -0.0002   0.00004 -0.00000    0.00
 sum  14.5902   3.9358    0.1038  -0.0018  -0.00456  0.00005    -0.21 v+c   -0.12
 E_band         2.16197900 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0022   0.0000  -0.00000 -0.00000     0.43 s     -0.77
  p    1.9748   0.7830    0.0039  -0.0004  -0.00014  0.00000     0.01 ns     0.00
  d   16.7931   3.5852    0.1797   0.0078  -0.00566 -0.00021    -0.08 cor   -0.77
  f    0.3550   0.0657   -0.0007  -0.0002   0.00004 -0.00000    0.00
 sum  19.3421   5.0266    0.1852   0.0073  -0.00577 -0.00021     0.35 v+c   -0.42
 E_band         2.80459733 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0022   0.0009  -0.00000 -0.00000     5.15 s     -8.94
  p    1.9598   0.8148    0.0027   0.0009  -0.00012 -0.00001    -0.02 ns     0.04
  d   21.2697   4.6079    0.2164   0.0889   0.02979 -0.00124    -0.85 cor   -8.90
  f    0.3409   0.0627   -0.0005  -0.0002   0.00004 -0.00000    0.00
 sum  23.7954   6.1068    0.2208   0.0905   0.02971 -0.00125     4.28 v+c   -4.63
 E_band         3.45562607 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2896   9.0000             0.0062           -0.00019
 E_band         4.88406341 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968047888419296     
 <SCF>:   QEL    21.896543013336920     
 <SCF>:   QEL    22.989643662986648     
 <SCF>:   QEL    24.068281134397498     
 <SCF>:   QEL    13.011773291291764     
 <SCF>:   QEL    21.935756117422009     
 <SCF>:   QEL    23.026565416939885     
 <SCF>:   QEL    24.106840037113550     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195   0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424   0.00000    2   0.00714  -0.00500
       7   721  23  23.02657   0.02657  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10684   0.10684   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211413

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750887
 *******************************************************************************

     rms-error for type  1:  V =  3.0240D-05     B =  8.5282D-06
     rms-error for type  2:  V =  3.6318D-05     B =  1.3023D-05
     rms-error for type  3:  V =  2.0882D-05     B =  1.2370D-04
     rms-error for type  4:  V =  3.3406D-05     B =  9.5045D-05
     rms-error for type  5:  V =  2.2215D-05     B =  1.6396D-05
     rms-error for type  6:  V =  4.7697D-05     B =  1.1038D-05
     rms-error for type  7:  V =  6.1935D-05     B =  3.9209D-05
     rms-error for type  8:  V =  1.6854D-04     B =  7.5165D-05
     iter.  84     average:  V =  1.6854D-04     B =  1.2370D-04

     execution time for last iteration        13.696 sec


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


 *******************************************************************************
  84 ERR 0.169E-03 0.124E-03 EF  0.69921  0.00000 D  30.290 M   0.0062  -0.0002
     ETOT      -3090.30211413    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388228     2     2    core     -
          Al     1  13   2  s  1/2      -6.751620     2     4    core     -
          Al     1  13   2  p  1/2      -3.994704
          Al     1  13   2  p  3/2      -3.962381     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622528     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133197     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689039
          Ti     2  22   2  p  3/2     -31.266040     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686582
          Ti     2  22   3  p  3/2      -1.638479     6    18    core     -

          V      3  23   1  s  1/2    -392.031481     2     2    core     -
          V      3  23   2  s  1/2     -42.986869     2     4    core     -
          V      3  23   2  p  1/2     -36.111222
          V      3  23   2  p  3/2     -35.590930     6    10    core     -
          V      3  23   3  s  1/2      -3.933656     2    12    core     -
          V      3  23   3  p  1/2      -2.077474
          V      3  23   3  p  3/2      -2.016042     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204642     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050042     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738256
          Cr     4  24   2  p  3/2     -40.104664     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489609     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459308
          Cr     4  24   3  p  3/2      -2.382599     6    18    core     -

          Al     5  13   1  s  1/2    -109.410856     2     2    core     -
          Al     5  13   2  s  1/2      -6.768314     2     4    core     -
          Al     5  13   2  p  1/2      -4.011598
          Al     5  13   2  p  3/2      -3.979245     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647125     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159798     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715421
          Ti     6  22   2  p  3/2     -31.292431     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391066     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705560
          Ti     6  22   3  p  3/2      -1.657299     6    18    core     -

          V      7  23   1  s  1/2    -392.054633     2     2    core     -
          V      7  23   2  s  1/2     -43.010592     2     4    core     -
          V      7  23   2  p  1/2     -36.134870
          V      7  23   2  p  3/2     -35.614580     6    10    core     -
          V      7  23   3  s  1/2      -3.953414     2    12    core     -
          V      7  23   3  p  1/2      -2.096147
          V      7  23   3  p  3/2      -2.034589     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219484     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063977     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752263
          Cr     8  24   2  p  3/2     -40.118664     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502000     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471104
          Cr     8  24   3  p  3/2      -2.394318     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823236      -345271.654    -0.997
   1   1s1/2  1/2  -1   2    -109.38822408       345271.660     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162422       -23337.705    -1.000
   1   2s1/2  1/2  -1   3      -6.75161506        23337.702     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238613        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238253        -1181.671    -0.333
   1   2p1/2 -1/2   1   5      -3.99470267        -6005.104     0.333
   1   2p3/2  1/2  -2   3      -3.96237894         1181.012     0.333
   1   2p1/2  1/2   1   3      -3.99470626         6005.762    -0.333
   1   2p3/2  3/2  -2   2      -3.96237535         3544.023     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    -355.62252905     -1761355.397    -0.992
   2   1s1/2  1/2  -1   2    -355.62252693      1761355.406     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13324011      -154129.531    -0.999
   2   2s1/2  1/2  -1   3     -38.13315382       154129.993     0.999
                                                      0.462    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607394       -25846.385    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605098        -8616.650    -0.333
   2   2p1/2 -1/2   1   5     -31.68902822       -45066.891     0.332
   2   2p3/2  1/2  -2   3     -31.26602802         8614.300     0.333
   2   2p1/2  1/2   1   3     -31.68905074        45069.162    -0.332
   2   2p3/2  3/2  -2   2     -31.26600507        25846.464     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37062502       -21222.690    -1.000
   2   3s1/2  1/2  -1   3      -3.37037563        21222.600     1.000
                                                     -0.090     0.000

   2   3p3/2 -3/2  -2  14      -1.63860180        -2966.703    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851976         -993.176    -0.329
   2   3p1/2 -1/2   1   5      -1.68654111        -5183.381     0.329
   2   3p3/2  1/2  -2   3      -1.63843800          984.681     0.338
   2   3p1/2  1/2   1   3      -1.68662303         5191.898    -0.338
   2   3p3/2  3/2  -2   3      -1.63835652         2966.678     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.378
                                      (S)             0.381
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000172

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03148236     -2023733.238    -0.991
   3   1s1/2  1/2  -1   2    -392.03147864      2023733.310     0.991
                                                      0.073    -0.000

   3   2s1/2 -1/2  -1   7     -42.98713185      -180156.473    -0.998
   3   2s1/2  1/2  -1   3     -42.98660715       180159.356     0.998
                                                      2.883    -0.000

   3   2p3/2 -3/2  -2   9     -35.59113679       -30275.846    -0.998
   3   2p3/2 -1/2  -2   3     -35.59099891       -10098.758    -0.332
   3   2p1/2 -1/2   1   5     -36.11115475       -53006.984     0.331
   3   2p3/2  1/2  -2   3     -35.59086110        10085.318     0.333
   3   2p1/2  1/2   1   3     -36.11128969        53019.929    -0.332
   3   2p3/2  3/2  -2   3     -35.59072337        30276.334     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93433796       -25389.097    -1.000
   3   3s1/2  1/2  -1   3      -3.93297441        25388.193     1.000
                                                     -0.904     0.000

   3   3p3/2 -3/2  -2  14      -2.01670878        -3599.483    -1.000
   3   3p3/2 -1/2  -2   4      -2.01625758        -1222.459    -0.314
   3   3p1/2 -1/2   1   5      -2.07725750        -6299.600     0.314
   3   3p3/2  1/2  -2   3      -2.01581297         1178.516     0.352
   3   3p1/2  1/2   1   3      -2.07770345         6343.752    -0.352
   3   3p3/2  3/2  -2   3      -2.01537468         3599.270     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.041
                                      (S)             2.052
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000398

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20464702     -2312159.337    -0.990
   4   1s1/2  1/2  -1   2    -430.20463707      2312159.543     0.990
                                                      0.206    -0.000

   4   2s1/2 -1/2  -1   7     -48.05065418      -209105.591    -0.998
   4   2s1/2  1/2  -1   3     -48.04943016       209112.388     0.998
                                                      6.797    -0.000

   4   2p3/2 -3/2  -2   9     -40.10514450       -35185.922    -0.998
   4   2p3/2 -1/2  -2   3     -40.10482413       -11743.767    -0.331
   4   2p1/2 -1/2   1   5     -40.73810021       -61868.680     0.330
   4   2p3/2  1/2  -2   3     -40.10450407        11713.963     0.334
   4   2p1/2  1/2   1   3     -40.73841322        61897.320    -0.333
   4   2p3/2  3/2  -2   3     -40.10418433        35187.070     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49104832       -29941.499    -1.000
   4   3s1/2  1/2  -1   3      -4.48817043        29938.577     1.000
                                                     -2.922     0.000

   4   3p3/2 -3/2  -2  14      -2.38399808        -4284.789    -1.000
   4   3p3/2 -1/2  -2   4      -2.38304223        -1474.501    -0.300
   4   3p1/2 -1/2   1   5      -2.45886232        -7515.729     0.300
   4   3p3/2  1/2  -2   4      -2.38210998         1386.497     0.365
   4   3p1/2  1/2   1   4      -2.45979878         7604.391    -0.365
   4   3p3/2  3/2  -2   3      -2.38119967         4284.130     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.062
                                      (S)             4.080
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000335

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085471      -345275.146    -0.997
   5   1s1/2  1/2  -1   2    -109.41085768       345275.153     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831293       -23350.200    -1.000
   5   2s1/2  1/2  -1   2      -6.76831467        23350.209     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924418        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924474        -1182.287    -0.333
   5   2p1/2 -1/2   1   6      -4.01159838        -6010.502     0.333
   5   2p3/2  1/2  -2   3      -3.97924530         1182.390     0.333
   5   2p1/2  1/2   1   3      -4.01159781         6010.397    -0.333
   5   2p3/2  3/2  -2   2      -3.97924587         3547.015     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64712780     -1761353.760    -0.992
   6   1s1/2  1/2  -1   2    -355.64712303      1761353.781     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980394      -154128.709    -0.999
   6   2s1/2  1/2  -1   2     -38.15979294       154128.746     0.999
                                                      0.037    -0.000

   6   2p3/2 -3/2  -2  10     -31.29243659       -25845.893    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243302        -8615.481    -0.333
   6   2p1/2 -1/2   1   5     -31.71541887       -45066.901     0.332
   6   2p3/2  1/2  -2   3     -31.29242946         8615.116     0.333
   6   2p1/2  1/2   1   3     -31.71542241        45067.261    -0.332
   6   2p3/2  3/2  -2   2     -31.29242589        25845.898     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108470       -21256.160    -1.000
   6   3s1/2  1/2  -1   3      -3.39104747        21256.195     1.000
                                                      0.035    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731959        -2974.426    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730611         -992.177    -0.332
   6   3p1/2 -1/2   1   5      -1.70555329        -5200.178     0.332
   6   3p3/2  1/2  -2   3      -1.65729263          990.780     0.334
   6   3p1/2  1/2   1   3      -1.70556669         5201.560    -0.334
   6   3p3/2  3/2  -2   3      -1.65727916         2974.441     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000088

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05463414     -2023733.566    -0.991
   7   1s1/2  1/2  -1   2    -392.05463121      2023733.553     0.991
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -43.01048840      -180158.613    -0.998
   7   2s1/2  1/2  -1   3     -43.01069602       180157.451     0.998
                                                     -1.162     0.000

   7   2p3/2 -3/2  -2   9     -35.61449930       -30276.066    -0.998
   7   2p3/2 -1/2  -2   3     -35.61455324       -10089.360    -0.333
   7   2p1/2 -1/2   1   5     -36.13489592       -53015.764     0.332
   7   2p3/2  1/2  -2   3     -35.61460718        10094.620     0.332
   7   2p1/2  1/2   1   3     -36.13484314        53010.704    -0.331
   7   2p3/2  3/2  -2   2     -35.61466114        30275.869     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95314706       -25413.725    -1.000
   7   3s1/2  1/2  -1   3      -3.95368037        25414.127     1.000
                                                      0.402    -0.000

   7   3p3/2 -3/2  -2  14      -2.03432918        -3605.489    -1.000
   7   3p3/2 -1/2  -2   4      -2.03450116        -1193.410    -0.341
   7   3p1/2 -1/2   1   5      -2.09623522        -6341.336     0.341
   7   3p3/2  1/2  -2   3      -2.03467411         1210.493     0.326
   7   3p1/2  1/2   1   3      -2.09606166         6324.155    -0.326
   7   3p3/2  3/2  -2   3      -2.03484804         3605.589     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.768
                                      (S)            -0.772
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000105

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21947784     -2312162.344    -0.990
   8   1s1/2  1/2  -1   2    -430.21949096      2312161.904     0.990
                                                     -0.440     0.000

   8   2s1/2 -1/2  -1   7     -48.06262450      -209117.772    -0.998
   8   2s1/2  1/2  -1   3     -48.06533027       209102.706     0.998
                                                    -15.065     0.000

   8   2p3/2 -3/2  -2   9     -40.11760435       -35188.083    -0.998
   8   2p3/2 -1/2  -2   4     -40.11830930       -11696.205    -0.336
   8   2p1/2 -1/2   1   5     -40.75260961       -61915.028     0.335
   8   2p3/2  1/2  -2   3     -40.11901578        11761.992     0.330
   8   2p1/2  1/2   1   3     -40.75191877        61851.824    -0.329
   8   2p3/2  3/2  -2   3     -40.11972380        35185.538     0.998
                                                      0.038     0.000

   8   3s1/2 -1/2  -1  11      -4.49882827       -29949.834    -1.000
   8   3s1/2  1/2  -1   3      -4.50517148        29956.402     1.000
                                                      6.568    -0.000

   8   3p3/2 -3/2  -2  14      -2.39123648        -4287.213    -1.000
   8   3p3/2 -1/2  -2   4      -2.39318369        -1343.549    -0.402
   8   3p1/2 -1/2   1   5      -2.47224321        -7654.825     0.402
   8   3p3/2  1/2  -2   4      -2.39523238         1537.760     0.259
   8   3p1/2  1/2   1   4      -2.47018506         7459.128    -0.259
   8   3p3/2  3/2  -2   3      -2.39740024         4288.699     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.899
                                      (S)            -8.938
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000599


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324733459
                  INT       -0.0324733459     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000676166
                  INT       -0.0000676166     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000017057
                  INT        0.0000017057     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240782453
                  INT       -0.0240782453     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002106574
                  INT       -0.0002106574     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000402233
                  INT       -0.0000402233     RAT   1.0000000000
 IT   3  charge   DNS        0.0010780846
                  INT        0.0010780846     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013979521
                  INT       -0.0013979521     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000277522
                  INT        0.0000277522     RAT   1.0000000000
 IT   4  charge   DNS        0.0152114416
                  INT        0.0152114416     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015311220
                  INT       -0.0015311220     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000044758
                  INT       -0.0000044758     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305357
                  INT       -0.0329305357     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000785504
                  INT       -0.0000785504     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000028
                  INT        0.0000000028     RAT   0.9999999998
 IT   6  charge   DNS       -0.0499935709
                  INT       -0.0499935709     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003463765
                  INT       -0.0003463765     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000079021
                  INT        0.0000079021     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436044218
                  INT       -0.0436044218     RAT   1.0000000000
 IT   7  spin     DNS        0.0000336096
                  INT        0.0000336096     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000293170
                  INT       -0.0000293170     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277211900
                  INT       -0.0277211900     RAT   1.0000000000
 IT   8  spin     DNS        0.0023343301
                  INT        0.0023343301     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001434259
                  INT       -0.0001434259     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999978392
 <SCF>:     TOTDOSEF    30.2896277377  TOTDOSEFX   30.2896277377

 <CHRDNS>:  TOTNOS       8.9999978392  DQ          -0.0000021608
 <CHRDNS>:  TOTDOS      30.2896277377  TOTDOSX     30.2896277377


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000216 els.
 E_F CORRECTION      0.00000007
 NEW FERMI ENERGY    0.69920699


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.70 s      0.00
  p    1.5608   1.5347    0.0059  -0.0004   0.00021 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0118   0.0004  -0.00058 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0026   0.0003  -0.00013  0.00000   -0.00
 sum   3.5362   2.9680    0.0208  -0.0000  -0.00050 -0.00001    -0.71 v+c   -0.70
 E_band         1.28632615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.95 s      0.38
  p    2.6624   0.6619   -0.0085  -0.0002   0.00005 -0.00002    -0.02 ns    -0.00
  d   17.3174   2.6044   -0.2698  -0.0039   0.01274 -0.00015    -0.02 cor    0.38
  f    0.3788   0.0666    0.0025   0.0002  -0.00010  0.00001   -0.00
 sum  20.5243   3.8965   -0.2756  -0.0041   0.01270 -0.00016    -0.99 v+c   -0.61
 E_band         2.21885255 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0004  -0.00000  0.00000    -2.12 s      2.05
  p    2.4762   0.7278   -0.0045  -0.0006   0.00010 -0.00001    -0.01 ns    -0.01
  d   17.7921   3.5920   -0.1406  -0.0205   0.00452  0.00030     0.15 cor    2.04
  f    0.3654   0.0633    0.0024   0.0002  -0.00010  0.00001   -0.00
 sum  20.7943   4.9896   -0.1424  -0.0212   0.00451  0.00029    -1.98 v+c    0.06
 E_band         2.86840536 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0004  -0.0006  -0.00000  0.00000    -3.30 s      4.08
  p    2.4092   0.7692   -0.0026  -0.0009   0.00011 -0.00001    -0.00 ns    -0.02
  d   16.2508   4.5988    0.1037  -0.0402  -0.00916  0.00035     0.30 cor    4.06
  f    0.3523   0.0605    0.0023   0.0002  -0.00010  0.00001   -0.00
 sum  19.1725   6.0683    0.1038  -0.0414  -0.00915  0.00035    -3.01 v+c    1.06
 E_band         3.50215563 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0025   0.0002  -0.00000 -0.00000     0.53 s      0.02
  p    1.4922   1.5392    0.0064  -0.0001  -0.00011  0.00000     0.00 ns    -0.00
  d    1.9191   0.3695   -0.0051  -0.0007   0.00046 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum   3.9893   3.0118    0.0031  -0.0008   0.00039  0.00000     0.54 v+c    0.55
 E_band         1.26496572 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0022  -0.0001  -0.00000  0.00000    -0.24 s      0.09
  p    2.0718   0.7246    0.0033  -0.0006  -0.00014  0.00001     0.01 ns    -0.00
  d   11.9317   2.5905    0.0987  -0.0009  -0.00445  0.00005     0.01 cor    0.09
  f    0.3699   0.0687   -0.0006  -0.0002   0.00004 -0.00000    0.00
 sum  14.5902   3.9358    0.1036  -0.0018  -0.00456  0.00005    -0.21 v+c   -0.12
 E_band         2.16197929 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0022   0.0000  -0.00000 -0.00000     0.42 s     -0.77
  p    1.9748   0.7830    0.0039  -0.0004  -0.00014  0.00000     0.01 ns     0.00
  d   16.7931   3.5852    0.1794   0.0078  -0.00566 -0.00021    -0.08 cor   -0.77
  f    0.3550   0.0657   -0.0007  -0.0002   0.00004 -0.00000    0.00
 sum  19.3421   5.0266    0.1849   0.0073  -0.00576 -0.00021     0.35 v+c   -0.42
 E_band         2.80459709 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0022   0.0009  -0.00000 -0.00000     5.14 s     -8.94
  p    1.9598   0.8148    0.0027   0.0009  -0.00012 -0.00001    -0.02 ns     0.04
  d   21.2697   4.6079    0.2161   0.0888   0.02977 -0.00124    -0.85 cor   -8.90
  f    0.3409   0.0627   -0.0005  -0.0002   0.00004 -0.00000    0.00
 sum  23.7954   6.1068    0.2205   0.0904   0.02969 -0.00125     4.28 v+c   -4.62
 E_band         3.45562763 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2896   9.0000             0.0062           -0.00019
 E_band         4.88406393 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968048010057784     
 <SCF>:   QEL    21.896543048051086     
 <SCF>:   QEL    22.989644385421848     
 <SCF>:   QEL    24.068279248432692     
 <SCF>:   QEL    13.011773471158742     
 <SCF>:   QEL    21.935756114551943     
 <SCF>:   QEL    23.026564304665992     
 <SCF>:   QEL    24.106842648789179     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195   0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10684   0.10684   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211413

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750887
 *******************************************************************************

     rms-error for type  1:  V =  2.5699D-05     B =  8.3463D-06
     rms-error for type  2:  V =  3.6585D-05     B =  1.2525D-05
     rms-error for type  3:  V =  3.0816D-05     B =  1.2067D-04
     rms-error for type  4:  V =  1.5147D-05     B =  9.3479D-05
     rms-error for type  5:  V =  2.0316D-05     B =  1.6156D-05
     rms-error for type  6:  V =  4.2347D-05     B =  1.0609D-05
     rms-error for type  7:  V =  4.2971D-05     B =  3.8718D-05
     rms-error for type  8:  V =  1.3421D-04     B =  7.6833D-05
     iter.  85     average:  V =  1.3421D-04     B =  1.2067D-04

     execution time for last iteration        13.703 sec


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


 *******************************************************************************
  85 ERR 0.134E-03 0.121E-03 EF  0.69921  0.00000 D  30.290 M   0.0062  -0.0002
     ETOT      -3090.30211413    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388229     2     2    core     -
          Al     1  13   2  s  1/2      -6.751619     2     4    core     -
          Al     1  13   2  p  1/2      -3.994704
          Al     1  13   2  p  3/2      -3.962380     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622558     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689053
          Ti     2  22   2  p  3/2     -31.266053     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370501     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686582
          Ti     2  22   3  p  3/2      -1.638480     6    18    core     -

          V      3  23   1  s  1/2    -392.031508     2     2    core     -
          V      3  23   2  s  1/2     -42.986880     2     4    core     -
          V      3  23   2  p  1/2     -36.111235
          V      3  23   2  p  3/2     -35.590942     6    10    core     -
          V      3  23   3  s  1/2      -3.933656     2    12    core     -
          V      3  23   3  p  1/2      -2.077474
          V      3  23   3  p  3/2      -2.016042     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204685     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050058     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738276
          Cr     4  24   2  p  3/2     -40.104684     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489610     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459308
          Cr     4  24   3  p  3/2      -2.382599     6    18    core     -

          Al     5  13   1  s  1/2    -109.410853     2     2    core     -
          Al     5  13   2  s  1/2      -6.768313     2     4    core     -
          Al     5  13   2  p  1/2      -4.011597
          Al     5  13   2  p  3/2      -3.979244     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647139     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159803     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715426
          Ti     6  22   2  p  3/2     -31.292437     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391066     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705560
          Ti     6  22   3  p  3/2      -1.657299     6    18    core     -

          V      7  23   1  s  1/2    -392.054649     2     2    core     -
          V      7  23   2  s  1/2     -43.010598     2     4    core     -
          V      7  23   2  p  1/2     -36.134876
          V      7  23   2  p  3/2     -35.614587     6    10    core     -
          V      7  23   3  s  1/2      -3.953414     2    12    core     -
          V      7  23   3  p  1/2      -2.096148
          V      7  23   3  p  3/2      -2.034589     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219517     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063986     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752274
          Cr     8  24   2  p  3/2     -40.118676     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502000     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471104
          Cr     8  24   3  p  3/2      -2.394318     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823329      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38822506       345271.658     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162362       -23337.709    -1.000
   1   2s1/2  1/2  -1   3      -6.75161452        23337.706     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238579        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238222        -1181.669    -0.333
   1   2p1/2 -1/2   1   5      -3.99470239        -6005.107     0.333
   1   2p3/2  1/2  -2   3      -3.96237865         1181.014     0.333
   1   2p1/2  1/2   1   3      -3.99470596         6005.762    -0.333
   1   2p3/2  3/2  -2   2      -3.96237508         3544.024     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    -355.62255878     -1761355.420    -0.992
   2   1s1/2  1/2  -1   2    -355.62255662      1761355.429     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13325153      -154129.566    -0.999
   2   2s1/2  1/2  -1   3     -38.13316607       154130.023     0.999
                                                      0.457    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608744       -25846.393    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606469        -8616.642    -0.333
   2   2p1/2 -1/2   1   5     -31.68904228       -45066.915     0.332
   2   2p3/2  1/2  -2   3     -31.26604195         8614.313     0.333
   2   2p1/2  1/2   1   3     -31.68906460        45069.165    -0.332
   2   2p3/2  3/2  -2   2     -31.26601920        25846.471     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37062446       -21222.701    -1.000
   2   3s1/2  1/2  -1   3      -3.37037747        21222.613     1.000
                                                     -0.089     0.000

   2   3p3/2 -3/2  -2  14      -1.63860109        -2966.705    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851984         -993.135    -0.329
   2   3p1/2 -1/2   1   5      -1.68654200        -5183.426     0.329
   2   3p3/2  1/2  -2   3      -1.63843886          984.722     0.338
   2   3p1/2  1/2   1   3      -1.68662314         5191.862    -0.338
   2   3p3/2  3/2  -2   3      -1.63835816         2966.681     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.374
                                      (S)             0.377
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000171

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03150986     -2023733.261    -0.991
   3   1s1/2  1/2  -1   2    -392.03150611      2023733.333     0.991
                                                      0.072    -0.000

   3   2s1/2 -1/2  -1   7     -42.98713799      -180156.528    -0.998
   3   2s1/2  1/2  -1   3     -42.98662160       180159.365     0.998
                                                      2.837    -0.000

   3   2p3/2 -3/2  -2   9     -35.59114578       -30275.858    -0.998
   3   2p3/2 -1/2  -2   3     -35.59101007       -10098.654    -0.332
   3   2p1/2 -1/2   1   5     -36.11116820       -53007.099     0.331
   3   2p3/2  1/2  -2   3     -35.59087443        10085.426     0.333
   3   2p1/2  1/2   1   3     -36.11130102        53019.841    -0.332
   3   2p3/2  3/2  -2   3     -35.59073886        30276.338     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93432734       -25389.099    -1.000
   3   3s1/2  1/2  -1   3      -3.93298532        25388.211     1.000
                                                     -0.888     0.000

   3   3p3/2 -3/2  -2  14      -2.01669836        -3599.483    -1.000
   3   3p3/2 -1/2  -2   4      -2.01625437        -1222.092    -0.314
   3   3p1/2 -1/2   1   5      -2.07726094        -6299.973     0.314
   3   3p3/2  1/2  -2   3      -2.01581676         1178.841     0.352
   3   3p1/2  1/2   1   3      -2.07769986         6343.429    -0.352
   3   3p3/2  3/2  -2   3      -2.01538527         3599.274     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.009
                                      (S)             2.020
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000392

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20469021     -2312159.379    -0.990
   4   1s1/2  1/2  -1   2    -430.20468032      2312159.583     0.990
                                                      0.205    -0.000

   4   2s1/2 -1/2  -1   7     -48.05066596      -209105.668    -0.998
   4   2s1/2  1/2  -1   3     -48.04945074       209112.416     0.998
                                                      6.748    -0.000

   4   2p3/2 -3/2  -2   9     -40.10516028       -35185.939    -0.998
   4   2p3/2 -1/2  -2   3     -40.10484221       -11743.664    -0.331
   4   2p1/2 -1/2   1   5     -40.73812080       -61868.805     0.330
   4   2p3/2  1/2  -2   3     -40.10452445        11714.074     0.334
   4   2p1/2  1/2   1   3     -40.73843156        61897.239    -0.333
   4   2p3/2  3/2  -2   3     -40.10420700        35187.078     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49103832       -29941.507    -1.000
   4   3s1/2  1/2  -1   3      -4.48818130        29938.603     1.000
                                                     -2.903     0.000

   4   3p3/2 -3/2  -2  14      -2.38398827        -4284.790    -1.000
   4   3p3/2 -1/2  -2   4      -2.38303953        -1474.148    -0.300
   4   3p1/2 -1/2   1   5      -2.45886581        -7516.091     0.300
   4   3p3/2  1/2  -2   4      -2.38211405         1386.784     0.365
   4   3p1/2  1/2   1   4      -2.45979547         7604.109    -0.365
   4   3p3/2  3/2  -2   3      -2.38121021         4284.135     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.031
                                      (S)             4.049
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000332

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085172      -345275.141    -0.997
   5   1s1/2  1/2  -1   2    -109.41085468       345275.148     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831218       -23350.201    -1.000
   5   2s1/2  1/2  -1   2      -6.76831391        23350.210     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924346        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924402        -1182.287    -0.333
   5   2p1/2 -1/2   1   6      -4.01159765        -6010.502     0.333
   5   2p3/2  1/2  -2   3      -3.97924458         1182.390     0.333
   5   2p1/2  1/2   1   3      -4.01159709         6010.397    -0.333
   5   2p3/2  3/2  -2   2      -3.97924514         3547.015     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714180     -1761353.773    -0.992
   6   1s1/2  1/2  -1   2    -355.64713708      1761353.794     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980862      -154128.723    -0.999
   6   2s1/2  1/2  -1   2     -38.15979701       154128.764     0.999
                                                      0.040    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244222       -25845.896    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243851        -8615.490    -0.333
   6   2p1/2 -1/2   1   5     -31.71542427       -45066.900     0.332
   6   2p3/2  1/2  -2   3     -31.29243479         8615.109     0.333
   6   2p1/2  1/2   1   3     -31.71542796        45067.275    -0.332
   6   2p3/2  3/2  -2   2     -31.29243107        25845.902     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108561       -21256.165    -1.000
   6   3s1/2  1/2  -1   3      -3.39104661        21256.199     1.000
                                                      0.035    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732043        -2974.427    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730637         -992.208    -0.332
   6   3p1/2 -1/2   1   5      -1.70555299        -5200.149     0.332
   6   3p3/2  1/2  -2   3      -1.65729231          990.751     0.334
   6   3p1/2  1/2   1   3      -1.70556697         5201.591    -0.334
   6   3p3/2  3/2  -2   3      -1.65727827         2974.441     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.095
                                      (S)             0.096
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000089

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465066     -2023733.581    -0.991
   7   1s1/2  1/2  -1   2    -392.05464774      2023733.569     0.991
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -43.01049534      -180158.624    -0.998
   7   2s1/2  1/2  -1   3     -43.01069981       180157.480     0.998
                                                     -1.144     0.000

   7   2p3/2 -3/2  -2   9     -35.61450713       -30276.069    -0.998
   7   2p3/2 -1/2  -2   3     -35.61456024       -10089.402    -0.333
   7   2p1/2 -1/2   1   5     -36.13490220       -53015.734     0.332
   7   2p3/2  1/2  -2   3     -35.61461337        10094.582     0.332
   7   2p1/2  1/2   1   3     -36.13485022        53010.751    -0.331
   7   2p3/2  3/2  -2   2     -35.61466650        30275.875     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95315120       -25413.734    -1.000
   7   3s1/2  1/2  -1   3      -3.95367643        25414.130     1.000
                                                      0.396    -0.000

   7   3p3/2 -3/2  -2  14      -2.03433317        -3605.491    -1.000
   7   3p3/2 -1/2  -2   4      -2.03450255        -1193.537    -0.341
   7   3p1/2 -1/2   1   5      -2.09623394        -6341.211     0.340
   7   3p3/2  1/2  -2   3      -2.03467287         1210.360     0.326
   7   3p1/2  1/2   1   3      -2.09606301         6324.290    -0.326
   7   3p3/2  3/2  -2   3      -2.03484415         3605.589     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.757
                                      (S)            -0.761
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000103

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21951065     -2312162.381    -0.990
   8   1s1/2  1/2  -1   2    -430.21952374      2312161.942     0.990
                                                     -0.439     0.000

   8   2s1/2 -1/2  -1   7     -48.06263853      -209117.787    -0.998
   8   2s1/2  1/2  -1   3     -48.06533429       209102.777     0.998
                                                    -15.009     0.000

   8   2p3/2 -3/2  -2   9     -40.11761989       -35188.089    -0.998
   8   2p3/2 -1/2  -2   4     -40.11832224       -11696.329    -0.336
   8   2p1/2 -1/2   1   5     -40.75262016       -61914.930     0.335
   8   2p3/2  1/2  -2   3     -40.11902610        11761.873     0.330
   8   2p1/2  1/2   1   3     -40.75193187        61851.960    -0.329
   8   2p3/2  3/2  -2   3     -40.11973150        35185.554     0.998
                                                      0.038     0.000

   8   3s1/2 -1/2  -1  11      -4.49883958       -29949.849    -1.000
   8   3s1/2  1/2  -1   3      -4.50515953        29956.391     1.000
                                                      6.541    -0.000

   8   3p3/2 -3/2  -2  14      -2.39124762        -4287.216    -1.000
   8   3p3/2 -1/2  -2   4      -2.39318810        -1343.823    -0.401
   8   3p1/2 -1/2   1   5      -2.47223856        -7654.548     0.401
   8   3p3/2  1/2  -2   4      -2.39522935         1537.322     0.259
   8   3p1/2  1/2   1   4      -2.47018788         7459.571    -0.259
   8   3p3/2  3/2  -2   3      -2.39738887         4288.696     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.868
                                      (S)            -8.907
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000597


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324733380
                  INT       -0.0324733380     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000673959
                  INT       -0.0000673959     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000016998
                  INT        0.0000016998     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240784930
                  INT       -0.0240784930     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002098608
                  INT       -0.0002098608     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000401084
                  INT       -0.0000401084     RAT   1.0000000000
 IT   3  charge   DNS        0.0010778049
                  INT        0.0010778049     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013882225
                  INT       -0.0013882225     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000274103
                  INT        0.0000274103     RAT   1.0000000000
 IT   4  charge   DNS        0.0152116388
                  INT        0.0152116388     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015229699
                  INT       -0.0015229699     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000044770
                  INT       -0.0000044770     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305320
                  INT       -0.0329305320     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000781945
                  INT       -0.0000781945     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000056
                  INT        0.0000000056     RAT   0.9999999993
 IT   6  charge   DNS       -0.0499935451
                  INT       -0.0499935451     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003448610
                  INT       -0.0003448610     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000077916
                  INT        0.0000077916     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436044375
                  INT       -0.0436044375     RAT   1.0000000000
 IT   7  spin     DNS        0.0000312242
                  INT        0.0000312242     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000291469
                  INT       -0.0000291469     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277213661
                  INT       -0.0277213661     RAT   1.0000000000
 IT   8  spin     DNS        0.0023223713
                  INT        0.0023223713     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001428400
                  INT       -0.0001428400     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999889689
 <SCF>:     TOTDOSEF    30.2897205590  TOTDOSEFX   30.2897205590

 <CHRDNS>:  TOTNOS       8.9999889689  DQ          -0.0000110311
 <CHRDNS>:  TOTDOS      30.2897205590  TOTDOSX     30.2897205590


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001103 els.
 E_F CORRECTION      0.00000036
 NEW FERMI ENERGY    0.69920736


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.70 s      0.00
  p    1.5608   1.5347    0.0059  -0.0004   0.00021 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0117   0.0004  -0.00058 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0025   0.0003  -0.00013  0.00000   -0.00
 sum   3.5362   2.9680    0.0206  -0.0000  -0.00050 -0.00001    -0.70 v+c   -0.70
 E_band         1.28632704 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.95 s      0.38
  p    2.6624   0.6619   -0.0085  -0.0002   0.00005 -0.00002    -0.02 ns    -0.00
  d   17.3174   2.6044   -0.2683  -0.0039   0.01267 -0.00015    -0.02 cor    0.37
  f    0.3788   0.0666    0.0024   0.0002  -0.00009  0.00001   -0.00
 sum  20.5243   3.8965   -0.2742  -0.0041   0.01263 -0.00016    -0.99 v+c   -0.61
 E_band         2.21885296 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0004  -0.00000  0.00000    -2.10 s      2.02
  p    2.4762   0.7278   -0.0045  -0.0006   0.00010 -0.00001    -0.01 ns    -0.01
  d   17.7922   3.5920   -0.1404  -0.0202   0.00456  0.00029     0.15 cor    2.01
  f    0.3654   0.0633    0.0024   0.0002  -0.00010  0.00001   -0.00
 sum  20.7944   4.9896   -0.1423  -0.0210   0.00455  0.00029    -1.96 v+c    0.04
 E_band         2.86840506 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0004  -0.0006  -0.00000  0.00000    -3.28 s      4.05
  p    2.4093   0.7692   -0.0027  -0.0008   0.00011 -0.00001    -0.00 ns    -0.02
  d   16.2510   4.5988    0.1029  -0.0399  -0.00908  0.00035     0.30 cor    4.03
  f    0.3523   0.0605    0.0023   0.0002  -0.00010  0.00001   -0.00
 sum  19.1726   6.0683    0.1029  -0.0411  -0.00906  0.00035    -2.99 v+c    1.04
 E_band         3.50215656 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0025   0.0001  -0.00000 -0.00000     0.52 s      0.02
  p    1.4922   1.5392    0.0063  -0.0001  -0.00011  0.00000     0.00 ns    -0.00
  d    1.9191   0.3695   -0.0051  -0.0006   0.00045 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum   3.9893   3.0118    0.0030  -0.0008   0.00038  0.00000     0.53 v+c    0.55
 E_band         1.26496681 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0022  -0.0001  -0.00000  0.00000    -0.24 s      0.10
  p    2.0718   0.7246    0.0032  -0.0006  -0.00014  0.00001     0.01 ns    -0.00
  d   11.9317   2.5905    0.0978  -0.0009  -0.00443  0.00004     0.01 cor    0.10
  f    0.3699   0.0687   -0.0006  -0.0002   0.00004 -0.00000    0.00
 sum  14.5902   3.9358    0.1026  -0.0018  -0.00453  0.00005    -0.21 v+c   -0.12
 E_band         2.16197996 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0022   0.0000  -0.00000 -0.00000     0.41 s     -0.76
  p    1.9749   0.7830    0.0038  -0.0004  -0.00014  0.00000     0.01 ns     0.00
  d   16.7932   3.5852    0.1780   0.0077  -0.00562 -0.00021    -0.08 cor   -0.76
  f    0.3550   0.0657   -0.0007  -0.0002   0.00004 -0.00000    0.00
 sum  19.3422   5.0266    0.1834   0.0072  -0.00573 -0.00020     0.34 v+c   -0.42
 E_band         2.80459749 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0022   0.0009  -0.00000 -0.00000     5.12 s     -8.91
  p    1.9598   0.8148    0.0026   0.0009  -0.00012 -0.00001    -0.02 ns     0.04
  d   21.2698   4.6079    0.2147   0.0885   0.02966 -0.00124    -0.85 cor   -8.87
  f    0.3410   0.0627   -0.0005  -0.0002   0.00004 -0.00000    0.00
 sum  23.7954   6.1069    0.2189   0.0901   0.02958 -0.00125     4.26 v+c   -4.61
 E_band         3.45563416 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2897   9.0000             0.0062           -0.00019
 E_band         4.88406652 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968048413510399     
 <SCF>:   QEL    21.896541306246085     
 <SCF>:   QEL    22.989641323426028     
 <SCF>:   QEL    24.068277075068949     
 <SCF>:   QEL    13.011774206740620     
 <SCF>:   QEL    21.935754737345846     
 <SCF>:   QEL    23.026561663513963     
 <SCF>:   QEL    24.106853402838350     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10685   0.10685   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211411

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.4094D-05     B =  7.4260D-06
     rms-error for type  2:  V =  1.2397D-05     B =  9.9310D-06
     rms-error for type  3:  V =  3.0668D-06     B =  1.0450D-04
     rms-error for type  4:  V =  8.5619D-06     B =  8.5209D-05
     rms-error for type  5:  V =  1.0331D-05     B =  1.4902D-05
     rms-error for type  6:  V =  3.9625D-06     B =  9.8285D-06
     rms-error for type  7:  V =  1.4345D-05     B =  3.6067D-05
     rms-error for type  8:  V =  1.2948D-05     B =  8.6101D-05
     iter.  86     average:  V =  1.4345D-05     B =  1.0450D-04

     execution time for last iteration        13.703 sec


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


 *******************************************************************************
  86 ERR 0.143E-04 0.105E-03 EF  0.69921  0.00000 D  30.290 M   0.0062  -0.0002
     ETOT      -3090.30211411    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388229     2     2    core     -
          Al     1  13   2  s  1/2      -6.751619     2     4    core     -
          Al     1  13   2  p  1/2      -3.994704
          Al     1  13   2  p  3/2      -3.962380     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622561     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133210     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689055
          Ti     2  22   2  p  3/2     -31.266055     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370501     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686582
          Ti     2  22   3  p  3/2      -1.638480     6    18    core     -

          V      3  23   1  s  1/2    -392.031511     2     2    core     -
          V      3  23   2  s  1/2     -42.986881     2     4    core     -
          V      3  23   2  p  1/2     -36.111236
          V      3  23   2  p  3/2     -35.590944     6    10    core     -
          V      3  23   3  s  1/2      -3.933656     2    12    core     -
          V      3  23   3  p  1/2      -2.077474
          V      3  23   3  p  3/2      -2.016042     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204690     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050060     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738278
          Cr     4  24   2  p  3/2     -40.104685     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489610     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459308
          Cr     4  24   3  p  3/2      -2.382599     6    18    core     -

          Al     5  13   1  s  1/2    -109.410853     2     2    core     -
          Al     5  13   2  s  1/2      -6.768313     2     4    core     -
          Al     5  13   2  p  1/2      -4.011597
          Al     5  13   2  p  3/2      -3.979244     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647141     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159803     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715427
          Ti     6  22   2  p  3/2     -31.292437     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391066     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705560
          Ti     6  22   3  p  3/2      -1.657299     6    18    core     -

          V      7  23   1  s  1/2    -392.054651     2     2    core     -
          V      7  23   2  s  1/2     -43.010598     2     4    core     -
          V      7  23   2  p  1/2     -36.134877
          V      7  23   2  p  3/2     -35.614587     6    10    core     -
          V      7  23   3  s  1/2      -3.953414     2    12    core     -
          V      7  23   3  p  1/2      -2.096148
          V      7  23   3  p  3/2      -2.034589     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219521     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063988     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752276
          Cr     8  24   2  p  3/2     -40.118677     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502000     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471104
          Cr     8  24   3  p  3/2      -2.394318     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823323      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38822501       345271.658     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162347       -23337.710    -1.000
   1   2s1/2  1/2  -1   3      -6.75161438        23337.707     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238567        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238210        -1181.669    -0.333
   1   2p1/2 -1/2   1   5      -3.99470227        -6005.108     0.333
   1   2p3/2  1/2  -2   3      -3.96237853         1181.014     0.333
   1   2p1/2  1/2   1   3      -3.99470584         6005.761    -0.333
   1   2p3/2  3/2  -2   2      -3.96237496         3544.024     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    -355.62256172     -1761355.422    -0.992
   2   1s1/2  1/2  -1   2    -355.62255955      1761355.432     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13325255      -154129.570    -0.999
   2   2s1/2  1/2  -1   3     -38.13316721       154130.026     0.999
                                                      0.456    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608868       -25846.394    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606596        -8616.641    -0.333
   2   2p1/2 -1/2   1   5     -31.68904359       -45066.918     0.332
   2   2p3/2  1/2  -2   3     -31.26604325         8614.315     0.333
   2   2p1/2  1/2   1   3     -31.68906588        45069.165    -0.332
   2   2p3/2  3/2  -2   2     -31.26602053        25846.472     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37062427       -21222.702    -1.000
   2   3s1/2  1/2  -1   3      -3.37037764        21222.614     1.000
                                                     -0.089     0.000

   2   3p3/2 -3/2  -2  14      -1.63860089        -2966.705    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851976         -993.129    -0.329
   2   3p1/2 -1/2   1   5      -1.68654205        -5183.433     0.329
   2   3p3/2  1/2  -2   3      -1.63843890          984.728     0.338
   2   3p1/2  1/2   1   3      -1.68662306         5191.856    -0.338
   2   3p3/2  3/2  -2   3      -1.63835831         2966.681     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.374
                                      (S)             0.377
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000170

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151276     -2023733.264    -0.991
   3   1s1/2  1/2  -1   2    -392.03150901      2023733.336     0.991
                                                      0.072    -0.000

   3   2s1/2 -1/2  -1   7     -42.98713841      -180156.536    -0.998
   3   2s1/2  1/2  -1   3     -42.98662335       180159.365     0.998
                                                      2.830    -0.000

   3   2p3/2 -3/2  -2   9     -35.59114654       -30275.859    -0.998
   3   2p3/2 -1/2  -2   3     -35.59101119       -10098.637    -0.332
   3   2p1/2 -1/2   1   5     -36.11116967       -53007.117     0.331
   3   2p3/2  1/2  -2   3     -35.59087590        10085.443     0.333
   3   2p1/2  1/2   1   3     -36.11130216        53019.826    -0.332
   3   2p3/2  3/2  -2   3     -35.59074067        30276.338     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93432565       -25389.099    -1.000
   3   3s1/2  1/2  -1   3      -3.93298709        25388.213     1.000
                                                     -0.886     0.000

   3   3p3/2 -3/2  -2  14      -2.01669670        -3599.483    -1.000
   3   3p3/2 -1/2  -2   4      -2.01625387        -1222.033    -0.314
   3   3p1/2 -1/2   1   5      -2.07726151        -6300.033     0.314
   3   3p3/2  1/2  -2   3      -2.01581739         1178.894     0.352
   3   3p1/2  1/2   1   3      -2.07769930         6343.376    -0.352
   3   3p3/2  3/2  -2   3      -2.01538700         3599.274     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.004
                                      (S)             2.015
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000391

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20469462     -2312159.383    -0.990
   4   1s1/2  1/2  -1   2    -430.20468473      2312159.588     0.990
                                                      0.204    -0.000

   4   2s1/2 -1/2  -1   7     -48.05066673      -209105.678    -0.998
   4   2s1/2  1/2  -1   3     -48.04945304       209112.418     0.998
                                                      6.740    -0.000

   4   2p3/2 -3/2  -2   9     -40.10516154       -35185.941    -0.998
   4   2p3/2 -1/2  -2   3     -40.10484386       -11743.646    -0.331
   4   2p1/2 -1/2   1   5     -40.73812288       -61868.825     0.330
   4   2p3/2  1/2  -2   3     -40.10452650        11714.093     0.334
   4   2p1/2  1/2   1   3     -40.73843325        61897.223    -0.333
   4   2p3/2  3/2  -2   3     -40.10420945        35187.079     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49103648       -29941.507    -1.000
   4   3s1/2  1/2  -1   3      -4.48818305        29938.607     1.000
                                                     -2.900     0.000

   4   3p3/2 -3/2  -2  14      -2.38398647        -4284.790    -1.000
   4   3p3/2 -1/2  -2   4      -2.38303896        -1474.087    -0.300
   4   3p1/2 -1/2   1   5      -2.45886630        -7516.153     0.300
   4   3p3/2  1/2  -2   4      -2.38211465         1386.834     0.365
   4   3p1/2  1/2   1   4      -2.45979479         7604.060    -0.365
   4   3p3/2  3/2  -2   3      -2.38121191         4284.136     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.026
                                      (S)             4.044
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000332

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085132      -345275.141    -0.997
   5   1s1/2  1/2  -1   2    -109.41085428       345275.148     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831206       -23350.201    -1.000
   5   2s1/2  1/2  -1   2      -6.76831378        23350.210     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924333        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924389        -1182.287    -0.333
   5   2p1/2 -1/2   1   6      -4.01159753        -6010.502     0.333
   5   2p3/2  1/2  -2   3      -3.97924445         1182.390     0.333
   5   2p1/2  1/2   1   3      -4.01159696         6010.398    -0.333
   5   2p3/2  3/2  -2   2      -3.97924501         3547.015     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714322     -1761353.774    -0.992
   6   1s1/2  1/2  -1   2    -355.64713851      1761353.795     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980907      -154128.725    -0.999
   6   2s1/2  1/2  -1   2     -38.15979738       154128.765     0.999
                                                      0.041    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244278       -25845.897    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243904        -8615.492    -0.333
   6   2p1/2 -1/2   1   5     -31.71542479       -45066.900     0.332
   6   2p3/2  1/2  -2   3     -31.29243530         8615.108     0.333
   6   2p1/2  1/2   1   3     -31.71542850        45067.277    -0.332
   6   2p3/2  3/2  -2   2     -31.29243155        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108573       -21256.165    -1.000
   6   3s1/2  1/2  -1   3      -3.39104647        21256.200     1.000
                                                      0.034    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732055        -2974.427    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730640         -992.212    -0.332
   6   3p1/2 -1/2   1   5      -1.70555294        -5200.145     0.332
   6   3p3/2  1/2  -2   3      -1.65729226          990.746     0.334
   6   3p1/2  1/2   1   3      -1.70556700         5201.596    -0.334
   6   3p3/2  3/2  -2   3      -1.65727813         2974.442     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.096
                                      (S)             0.097
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000089

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465240     -2023733.583    -0.991
   7   1s1/2  1/2  -1   2    -392.05464949      2023733.571     0.991
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -43.01049616      -180158.624    -0.998
   7   2s1/2  1/2  -1   3     -43.01070010       180157.483     0.998
                                                     -1.141     0.000

   7   2p3/2 -3/2  -2   9     -35.61450802       -30276.069    -0.998
   7   2p3/2 -1/2  -2   3     -35.61456100       -10089.409    -0.333
   7   2p1/2 -1/2   1   5     -36.13490283       -53015.729     0.332
   7   2p3/2  1/2  -2   3     -35.61461398        10094.575     0.332
   7   2p1/2  1/2   1   3     -36.13485099        53010.758    -0.331
   7   2p3/2  3/2  -2   2     -35.61466698        30275.876     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95315193       -25413.735    -1.000
   7   3s1/2  1/2  -1   3      -3.95367578        25414.130     1.000
                                                      0.395    -0.000

   7   3p3/2 -3/2  -2  14      -2.03433387        -3605.491    -1.000
   7   3p3/2 -1/2  -2   4      -2.03450282        -1193.558    -0.341
   7   3p1/2 -1/2   1   5      -2.09623376        -6341.189     0.340
   7   3p3/2  1/2  -2   3      -2.03467269         1210.338     0.326
   7   3p1/2  1/2   1   3      -2.09606327         6324.313    -0.326
   7   3p3/2  3/2  -2   3      -2.03484352         3605.589     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.755
                                      (S)            -0.759
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000102

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21951445     -2312162.385    -0.990
   8   1s1/2  1/2  -1   2    -430.21952752      2312161.946     0.990
                                                     -0.438     0.000

   8   2s1/2 -1/2  -1   7     -48.06264059      -209117.787    -0.998
   8   2s1/2  1/2  -1   3     -48.06533454       209102.787     0.998
                                                    -14.999     0.000

   8   2p3/2 -3/2  -2   9     -40.11762204       -35188.089    -0.998
   8   2p3/2 -1/2  -2   4     -40.11832392       -11696.351    -0.336
   8   2p1/2 -1/2   1   5     -40.75262139       -61914.911     0.335
   8   2p3/2  1/2  -2   3     -40.11902731        11761.851     0.330
   8   2p1/2  1/2   1   3     -40.75193356        61851.983    -0.329
   8   2p3/2  3/2  -2   3     -40.11973224        35185.556     0.998
                                                      0.038     0.000

   8   3s1/2 -1/2  -1  11      -4.49884168       -29949.852    -1.000
   8   3s1/2  1/2  -1   3      -4.50515744        29956.389     1.000
                                                      6.537    -0.000

   8   3p3/2 -3/2  -2  14      -2.39124967        -4287.217    -1.000
   8   3p3/2 -1/2  -2   4      -2.39318894        -1343.873    -0.401
   8   3p1/2 -1/2   1   5      -2.47223775        -7654.498     0.401
   8   3p3/2  1/2  -2   4      -2.39522884         1537.242     0.259
   8   3p1/2  1/2   1   4      -2.47018843         7459.651    -0.259
   8   3p3/2  3/2  -2   3      -2.39738685         4288.695     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.862
                                      (S)            -8.901
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000597


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324734163
                  INT       -0.0324734163     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000673546
                  INT       -0.0000673546     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000016987
                  INT        0.0000016987     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240780691
                  INT       -0.0240780691     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002097489
                  INT       -0.0002097489     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000400851
                  INT       -0.0000400851     RAT   1.0000000000
 IT   3  charge   DNS        0.0010779080
                  INT        0.0010779080     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013865803
                  INT       -0.0013865803     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000273545
                  INT        0.0000273545     RAT   1.0000000000
 IT   4  charge   DNS        0.0152114360
                  INT        0.0152114360     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015215413
                  INT       -0.0015215413     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000044766
                  INT       -0.0000044766     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305666
                  INT       -0.0329305666     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000781327
                  INT       -0.0000781327     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000060
                  INT        0.0000000060     RAT   1.0000000148
 IT   6  charge   DNS       -0.0499936249
                  INT       -0.0499936249     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003445915
                  INT       -0.0003445915     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000077728
                  INT        0.0000077728     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436046187
                  INT       -0.0436046187     RAT   1.0000000000
 IT   7  spin     DNS        0.0000308385
                  INT        0.0000308385     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000291176
                  INT       -0.0000291176     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277216945
                  INT       -0.0277216945     RAT   1.0000000000
 IT   8  spin     DNS        0.0023202888
                  INT        0.0023202888     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001427367
                  INT       -0.0001427367     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999986488
 <SCF>:     TOTDOSEF    30.2896070414  TOTDOSEFX   30.2896070414

 <CHRDNS>:  TOTNOS       8.9999986488  DQ          -0.0000013512
 <CHRDNS>:  TOTDOS      30.2896070414  TOTDOSX     30.2896070414


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000135 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69920740


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.70 s      0.00
  p    1.5608   1.5347    0.0059  -0.0004   0.00021 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0117   0.0004  -0.00058 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0025   0.0003  -0.00013  0.00000   -0.00
 sum   3.5362   2.9680    0.0206  -0.0000  -0.00050 -0.00001    -0.70 v+c   -0.70
 E_band         1.28632709 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.95 s      0.38
  p    2.6624   0.6619   -0.0085  -0.0002   0.00005 -0.00002    -0.02 ns    -0.00
  d   17.3173   2.6044   -0.2681  -0.0039   0.01266 -0.00015    -0.02 cor    0.37
  f    0.3788   0.0666    0.0024   0.0002  -0.00009  0.00001   -0.00
 sum  20.5242   3.8965   -0.2740  -0.0041   0.01262 -0.00016    -0.99 v+c   -0.61
 E_band         2.21885289 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0004  -0.00000  0.00000    -2.10 s      2.02
  p    2.4762   0.7278   -0.0045  -0.0006   0.00010 -0.00001    -0.01 ns    -0.01
  d   17.7921   3.5920   -0.1404  -0.0202   0.00456  0.00029     0.15 cor    2.00
  f    0.3654   0.0633    0.0024   0.0002  -0.00010  0.00001   -0.00
 sum  20.7942   4.9896   -0.1422  -0.0209   0.00456  0.00029    -1.96 v+c    0.04
 E_band         2.86840549 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0004  -0.0006  -0.00000  0.00000    -3.28 s      4.04
  p    2.4092   0.7692   -0.0027  -0.0008   0.00011 -0.00001    -0.00 ns    -0.02
  d   16.2509   4.5988    0.1028  -0.0399  -0.00906  0.00035     0.30 cor    4.03
  f    0.3523   0.0605    0.0023   0.0002  -0.00010  0.00001   -0.00
 sum  19.1725   6.0683    0.1028  -0.0411  -0.00905  0.00035    -2.98 v+c    1.04
 E_band         3.50215580 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0025   0.0001  -0.00000 -0.00000     0.52 s      0.02
  p    1.4922   1.5392    0.0063  -0.0001  -0.00011  0.00000     0.00 ns    -0.00
  d    1.9191   0.3695   -0.0051  -0.0006   0.00045 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum   3.9893   3.0118    0.0030  -0.0008   0.00038  0.00000     0.53 v+c    0.55
 E_band         1.26496693 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0022  -0.0001  -0.00000  0.00000    -0.24 s      0.10
  p    2.0718   0.7246    0.0032  -0.0006  -0.00014  0.00001     0.01 ns    -0.00
  d   11.9317   2.5905    0.0977  -0.0009  -0.00442  0.00004     0.01 cor    0.10
  f    0.3699   0.0687   -0.0006  -0.0002   0.00004 -0.00000    0.00
 sum  14.5901   3.9358    0.1025  -0.0018  -0.00452  0.00005    -0.21 v+c   -0.12
 E_band         2.16198016 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0022   0.0000  -0.00000 -0.00000     0.41 s     -0.76
  p    1.9748   0.7830    0.0038  -0.0004  -0.00014  0.00000     0.01 ns     0.00
  d   16.7931   3.5852    0.1778   0.0077  -0.00562 -0.00021    -0.08 cor   -0.75
  f    0.3550   0.0657   -0.0007  -0.0002   0.00004 -0.00000    0.00
 sum  19.3421   5.0266    0.1831   0.0071  -0.00572 -0.00020     0.34 v+c   -0.42
 E_band         2.80459819 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0022   0.0009  -0.00000 -0.00000     5.12 s     -8.90
  p    1.9598   0.8148    0.0026   0.0009  -0.00012 -0.00001    -0.02 ns     0.04
  d   21.2698   4.6079    0.2144   0.0884   0.02965 -0.00124    -0.85 cor   -8.86
  f    0.3409   0.0627   -0.0005  -0.0002   0.00004 -0.00000    0.00
 sum  23.7954   6.1069    0.2187   0.0900   0.02956 -0.00125     4.26 v+c   -4.61
 E_band         3.45563484 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2896   9.0000             0.0062           -0.00019
 E_band         4.88406687 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968048305803203     
 <SCF>:   QEL    21.896540867620129     
 <SCF>:   QEL    22.989641798588782     
 <SCF>:   QEL    24.068275261337163     
 <SCF>:   QEL    13.011774199503810     
 <SCF>:   QEL    21.935754787345530     
 <SCF>:   QEL    23.026562518432158     
 <SCF>:   QEL    24.106854298693655     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195   0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10685   0.10685  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211412

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.5606D-05     B =  7.2997D-06
     rms-error for type  2:  V =  1.0301D-05     B =  9.5648D-06
     rms-error for type  3:  V =  9.3524D-06     B =  1.0193D-04
     rms-error for type  4:  V =  2.4644D-05     B =  8.4009D-05
     rms-error for type  5:  V =  9.2203D-06     B =  1.4689D-05
     rms-error for type  6:  V =  5.3327D-06     B =  9.8973D-06
     rms-error for type  7:  V =  9.4752D-06     B =  3.5611D-05
     rms-error for type  8:  V =  2.0598D-05     B =  8.7477D-05
     iter.  87     average:  V =  2.4644D-05     B =  1.0193D-04

     execution time for last iteration        13.713 sec


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


 *******************************************************************************
  87 ERR 0.246E-04 0.102E-03 EF  0.69921  0.00000 D  30.290 M   0.0062  -0.0002
     ETOT      -3090.30211412    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388229     2     2    core     -
          Al     1  13   2  s  1/2      -6.751619     2     4    core     -
          Al     1  13   2  p  1/2      -3.994704
          Al     1  13   2  p  3/2      -3.962380     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622561     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133210     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689055
          Ti     2  22   2  p  3/2     -31.266055     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370501     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686582
          Ti     2  22   3  p  3/2      -1.638480     6    18    core     -

          V      3  23   1  s  1/2    -392.031511     2     2    core     -
          V      3  23   2  s  1/2     -42.986881     2     4    core     -
          V      3  23   2  p  1/2     -36.111236
          V      3  23   2  p  3/2     -35.590944     6    10    core     -
          V      3  23   3  s  1/2      -3.933656     2    12    core     -
          V      3  23   3  p  1/2      -2.077474
          V      3  23   3  p  3/2      -2.016042     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204691     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050060     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738278
          Cr     4  24   2  p  3/2     -40.104686     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489610     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459308
          Cr     4  24   3  p  3/2      -2.382599     6    18    core     -

          Al     5  13   1  s  1/2    -109.410853     2     2    core     -
          Al     5  13   2  s  1/2      -6.768313     2     4    core     -
          Al     5  13   2  p  1/2      -4.011597
          Al     5  13   2  p  3/2      -3.979244     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647141     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159803     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715427
          Ti     6  22   2  p  3/2     -31.292437     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391066     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705560
          Ti     6  22   3  p  3/2      -1.657299     6    18    core     -

          V      7  23   1  s  1/2    -392.054651     2     2    core     -
          V      7  23   2  s  1/2     -43.010598     2     4    core     -
          V      7  23   2  p  1/2     -36.134877
          V      7  23   2  p  3/2     -35.614588     6    10    core     -
          V      7  23   3  s  1/2      -3.953414     2    12    core     -
          V      7  23   3  p  1/2      -2.096148
          V      7  23   3  p  3/2      -2.034589     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219522     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063988     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752276
          Cr     8  24   2  p  3/2     -40.118678     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502000     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471104
          Cr     8  24   3  p  3/2      -2.394318     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823314      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38822492       345271.658     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162339       -23337.710    -1.000
   1   2s1/2  1/2  -1   3      -6.75161430        23337.707     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238559        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238202        -1181.669    -0.333
   1   2p1/2 -1/2   1   5      -3.99470220        -6005.108     0.333
   1   2p3/2  1/2  -2   3      -3.96237846         1181.014     0.333
   1   2p1/2  1/2   1   3      -3.99470576         6005.761    -0.333
   1   2p3/2  3/2  -2   2      -3.96237489         3544.024     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    -355.62256229     -1761355.423    -0.992
   2   1s1/2  1/2  -1   2    -355.62256012      1761355.432     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13325270      -154129.571    -0.999
   2   2s1/2  1/2  -1   3     -38.13316740       154130.027     0.999
                                                      0.456    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608888       -25846.394    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606617        -8616.640    -0.333
   2   2p1/2 -1/2   1   5     -31.68904382       -45066.919     0.332
   2   2p3/2  1/2  -2   3     -31.26604347         8614.316     0.333
   2   2p1/2  1/2   1   3     -31.68906609        45069.164    -0.332
   2   2p3/2  3/2  -2   2     -31.26602077        25846.472     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37062417       -21222.703    -1.000
   2   3s1/2  1/2  -1   3      -3.37037768        21222.614     1.000
                                                     -0.089     0.000

   2   3p3/2 -3/2  -2  14      -1.63860080        -2966.705    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851971         -993.127    -0.329
   2   3p1/2 -1/2   1   5      -1.68654204        -5183.435     0.329
   2   3p3/2  1/2  -2   3      -1.63843890          984.730     0.338
   2   3p1/2  1/2   1   3      -1.68662301         5191.854    -0.338
   2   3p3/2  3/2  -2   3      -1.63835835         2966.681     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.374
                                      (S)             0.376
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000170

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151335     -2023733.265    -0.991
   3   1s1/2  1/2  -1   2    -392.03150960      2023733.336     0.991
                                                      0.072    -0.000

   3   2s1/2 -1/2  -1   7     -42.98713834      -180156.538    -0.998
   3   2s1/2  1/2  -1   3     -42.98662380       180159.364     0.998
                                                      2.827    -0.000

   3   2p3/2 -3/2  -2   9     -35.59114658       -30275.860    -0.998
   3   2p3/2 -1/2  -2   3     -35.59101136       -10098.631    -0.332
   3   2p1/2 -1/2   1   5     -36.11116998       -53007.124     0.331
   3   2p3/2  1/2  -2   3     -35.59087620        10085.450     0.333
   3   2p1/2  1/2   1   3     -36.11130233        53019.820    -0.332
   3   2p3/2  3/2  -2   3     -35.59074112        30276.338     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93432496       -25389.099    -1.000
   3   3s1/2  1/2  -1   3      -3.93298775        25388.214     1.000
                                                     -0.885     0.000

   3   3p3/2 -3/2  -2  14      -2.01669603        -3599.483    -1.000
   3   3p3/2 -1/2  -2   4      -2.01625365        -1222.010    -0.314
   3   3p1/2 -1/2   1   5      -2.07726170        -6300.056     0.314
   3   3p3/2  1/2  -2   3      -2.01581761         1178.914     0.352
   3   3p1/2  1/2   1   3      -2.07769905         6343.356    -0.352
   3   3p3/2  3/2  -2   3      -2.01538765         3599.275     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.002
                                      (S)             2.013
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000390

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20469562     -2312159.384    -0.990
   4   1s1/2  1/2  -1   2    -430.20468574      2312159.589     0.990
                                                      0.204    -0.000

   4   2s1/2 -1/2  -1   7     -48.05066679      -209105.681    -0.998
   4   2s1/2  1/2  -1   3     -48.04945372       209112.417     0.998
                                                      6.736    -0.000

   4   2p3/2 -3/2  -2   9     -40.10516173       -35185.941    -0.998
   4   2p3/2 -1/2  -2   3     -40.10484422       -11743.638    -0.331
   4   2p1/2 -1/2   1   5     -40.73812340       -61868.833     0.330
   4   2p3/2  1/2  -2   3     -40.10452702        11714.100     0.334
   4   2p1/2  1/2   1   3     -40.73843361        61897.217    -0.333
   4   2p3/2  3/2  -2   3     -40.10421013        35187.079     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49103577       -29941.506    -1.000
   4   3s1/2  1/2  -1   3      -4.48818383        29938.608     1.000
                                                     -2.899     0.000

   4   3p3/2 -3/2  -2  14      -2.38398578        -4284.790    -1.000
   4   3p3/2 -1/2  -2   4      -2.38303877        -1474.062    -0.300
   4   3p1/2 -1/2   1   5      -2.45886655        -7516.178     0.300
   4   3p3/2  1/2  -2   4      -2.38211494         1386.854     0.365
   4   3p1/2  1/2   1   4      -2.45979456         7604.039    -0.365
   4   3p3/2  3/2  -2   3      -2.38121266         4284.136     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.024
                                      (S)             4.042
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000332

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085121      -345275.141    -0.997
   5   1s1/2  1/2  -1   2    -109.41085416       345275.148     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831202       -23350.201    -1.000
   5   2s1/2  1/2  -1   2      -6.76831375        23350.210     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924330        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924386        -1182.287    -0.333
   5   2p1/2 -1/2   1   6      -4.01159749        -6010.502     0.333
   5   2p3/2  1/2  -2   3      -3.97924442         1182.389     0.333
   5   2p1/2  1/2   1   3      -4.01159693         6010.398    -0.333
   5   2p3/2  3/2  -2   2      -3.97924497         3547.015     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714352     -1761353.774    -0.992
   6   1s1/2  1/2  -1   2    -355.64713881      1761353.795     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980916      -154128.725    -0.999
   6   2s1/2  1/2  -1   2     -38.15979743       154128.766     0.999
                                                      0.041    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244288       -25845.897    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243913        -8615.492    -0.333
   6   2p1/2 -1/2   1   5     -31.71542488       -45066.899     0.332
   6   2p3/2  1/2  -2   3     -31.29243539         8615.108     0.333
   6   2p1/2  1/2   1   3     -31.71542860        45067.278    -0.332
   6   2p3/2  3/2  -2   2     -31.29243164        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108577       -21256.165    -1.000
   6   3s1/2  1/2  -1   3      -3.39104642        21256.200     1.000
                                                      0.034    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732059        -2974.427    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730641         -992.214    -0.332
   6   3p1/2 -1/2   1   5      -1.70555293        -5200.143     0.332
   6   3p3/2  1/2  -2   3      -1.65729225          990.745     0.334
   6   3p1/2  1/2   1   3      -1.70556702         5201.598    -0.334
   6   3p3/2  3/2  -2   3      -1.65727808         2974.442     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.096
                                      (S)             0.097
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000089

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465272     -2023733.583    -0.991
   7   1s1/2  1/2  -1   2    -392.05464981      2023733.571     0.991
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -43.01049632      -180158.624    -0.998
   7   2s1/2  1/2  -1   3     -43.01070004       180157.484     0.998
                                                     -1.140     0.000

   7   2p3/2 -3/2  -2   9     -35.61450819       -30276.069    -0.998
   7   2p3/2 -1/2  -2   3     -35.61456111       -10089.411    -0.333
   7   2p1/2 -1/2   1   5     -36.13490289       -53015.726     0.332
   7   2p3/2  1/2  -2   3     -35.61461403        10094.573     0.332
   7   2p1/2  1/2   1   3     -36.13485110        53010.761    -0.331
   7   2p3/2  3/2  -2   2     -35.61466697        30275.876     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95315218       -25413.735    -1.000
   7   3s1/2  1/2  -1   3      -3.95367548        25414.130     1.000
                                                      0.395    -0.000

   7   3p3/2 -3/2  -2  14      -2.03433412        -3605.491    -1.000
   7   3p3/2 -1/2  -2   4      -2.03450289        -1193.567    -0.341
   7   3p1/2 -1/2   1   5      -2.09623364        -6341.180     0.340
   7   3p3/2  1/2  -2   3      -2.03467258         1210.329     0.326
   7   3p1/2  1/2   1   3      -2.09606334         6324.322    -0.326
   7   3p3/2  3/2  -2   3      -2.03484322         3605.589     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.754
                                      (S)            -0.758
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000102

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21951542     -2312162.386    -0.990
   8   1s1/2  1/2  -1   2    -430.21952849      2312161.947     0.990
                                                     -0.438     0.000

   8   2s1/2 -1/2  -1   7     -48.06264132      -209117.786    -0.998
   8   2s1/2  1/2  -1   3     -48.06533450       209102.790     0.998
                                                    -14.995     0.000

   8   2p3/2 -3/2  -2   9     -40.11762275       -35188.089    -0.998
   8   2p3/2 -1/2  -2   4     -40.11832443       -11696.361    -0.336
   8   2p1/2 -1/2   1   5     -40.75262171       -61914.903     0.335
   8   2p3/2  1/2  -2   3     -40.11902762        11761.842     0.330
   8   2p1/2  1/2   1   3     -40.75193408        61851.993    -0.329
   8   2p3/2  3/2  -2   3     -40.11973235        35185.556     0.998
                                                      0.038     0.000

   8   3s1/2 -1/2  -1  11      -4.49884260       -29949.854    -1.000
   8   3s1/2  1/2  -1   3      -4.50515656        29956.388     1.000
                                                      6.535    -0.000

   8   3p3/2 -3/2  -2  14      -2.39125056        -4287.217    -1.000
   8   3p3/2 -1/2  -2   4      -2.39318931        -1343.894    -0.401
   8   3p1/2 -1/2   1   5      -2.47223742        -7654.477     0.401
   8   3p3/2  1/2  -2   4      -2.39522863         1537.208     0.259
   8   3p1/2  1/2   1   4      -2.47018868         7459.685    -0.259
   8   3p3/2  3/2  -2   3      -2.39738600         4288.695     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.860
                                      (S)            -8.899
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000597


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324734263
                  INT       -0.0324734263     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000673368
                  INT       -0.0000673368     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000016982
                  INT        0.0000016982     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240780151
                  INT       -0.0240780151     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002096964
                  INT       -0.0002096964     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000400750
                  INT       -0.0000400750     RAT   1.0000000000
 IT   3  charge   DNS        0.0010779192
                  INT        0.0010779192     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013859092
                  INT       -0.0013859092     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000273325
                  INT        0.0000273325     RAT   1.0000000000
 IT   4  charge   DNS        0.0152114301
                  INT        0.0152114301     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015209455
                  INT       -0.0015209455     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000044762
                  INT       -0.0000044762     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305705
                  INT       -0.0329305705     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000781064
                  INT       -0.0000781064     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000061
                  INT        0.0000000061     RAT   1.0000000036
 IT   6  charge   DNS       -0.0499936326
                  INT       -0.0499936326     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003444778
                  INT       -0.0003444778     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000077655
                  INT        0.0000077655     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436046573
                  INT       -0.0436046573     RAT   1.0000000000
 IT   7  spin     DNS        0.0000306853
                  INT        0.0000306853     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000291050
                  INT       -0.0000291050     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277217711
                  INT       -0.0277217711     RAT   1.0000000000
 IT   8  spin     DNS        0.0023194187
                  INT        0.0023194187     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001426924
                  INT       -0.0001426924     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999996892
 <SCF>:     TOTDOSEF    30.2895925074  TOTDOSEFX   30.2895925074

 <CHRDNS>:  TOTNOS       8.9999996892  DQ          -0.0000003108
 <CHRDNS>:  TOTDOS      30.2895925074  TOTDOSX     30.2895925074


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000031 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69920741


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.70 s      0.00
  p    1.5608   1.5347    0.0059  -0.0004   0.00021 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0117   0.0004  -0.00058 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0025   0.0003  -0.00013  0.00000   -0.00
 sum   3.5362   2.9680    0.0206  -0.0000  -0.00050 -0.00001    -0.70 v+c   -0.70
 E_band         1.28632709 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.95 s      0.38
  p    2.6624   0.6619   -0.0085  -0.0002   0.00005 -0.00002    -0.02 ns    -0.00
  d   17.3173   2.6044   -0.2680  -0.0039   0.01265 -0.00015    -0.02 cor    0.37
  f    0.3788   0.0666    0.0024   0.0002  -0.00009  0.00001   -0.00
 sum  20.5242   3.8965   -0.2739  -0.0041   0.01261 -0.00016    -0.99 v+c   -0.61
 E_band         2.21885278 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0004  -0.00000  0.00000    -2.10 s      2.01
  p    2.4762   0.7278   -0.0045  -0.0006   0.00010 -0.00001    -0.01 ns    -0.01
  d   17.7921   3.5920   -0.1404  -0.0202   0.00456  0.00029     0.15 cor    2.00
  f    0.3654   0.0633    0.0024   0.0002  -0.00010  0.00001   -0.00
 sum  20.7942   4.9896   -0.1422  -0.0209   0.00456  0.00029    -1.96 v+c    0.04
 E_band         2.86840539 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0004  -0.0006  -0.00000  0.00000    -3.28 s      4.04
  p    2.4092   0.7692   -0.0027  -0.0008   0.00011 -0.00001    -0.00 ns    -0.02
  d   16.2509   4.5988    0.1027  -0.0399  -0.00906  0.00035     0.30 cor    4.02
  f    0.3523   0.0605    0.0023   0.0002  -0.00010  0.00001   -0.00
 sum  19.1725   6.0683    0.1027  -0.0410  -0.00904  0.00034    -2.98 v+c    1.04
 E_band         3.50215628 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0025   0.0001  -0.00000 -0.00000     0.52 s      0.02
  p    1.4922   1.5392    0.0063  -0.0001  -0.00011  0.00000     0.00 ns    -0.00
  d    1.9191   0.3695   -0.0051  -0.0006   0.00045 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum   3.9893   3.0118    0.0030  -0.0008   0.00038  0.00000     0.53 v+c    0.55
 E_band         1.26496695 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0022  -0.0001  -0.00000  0.00000    -0.24 s      0.10
  p    2.0718   0.7246    0.0032  -0.0006  -0.00014  0.00001     0.01 ns    -0.00
  d   11.9317   2.5905    0.0976  -0.0009  -0.00442  0.00004     0.01 cor    0.10
  f    0.3699   0.0687   -0.0006  -0.0002   0.00004 -0.00000    0.00
 sum  14.5901   3.9358    0.1024  -0.0018  -0.00452  0.00005    -0.21 v+c   -0.12
 E_band         2.16198026 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0022   0.0000  -0.00000 -0.00000     0.41 s     -0.76
  p    1.9748   0.7830    0.0038  -0.0004  -0.00014  0.00000     0.01 ns     0.00
  d   16.7931   3.5852    0.1777   0.0077  -0.00562 -0.00021    -0.08 cor   -0.75
  f    0.3550   0.0657   -0.0007  -0.0002   0.00004 -0.00000    0.00
 sum  19.3421   5.0266    0.1830   0.0071  -0.00572 -0.00020     0.34 v+c   -0.42
 E_band         2.80459798 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0022   0.0009  -0.00000 -0.00000     5.12 s     -8.90
  p    1.9598   0.8148    0.0026   0.0009  -0.00012 -0.00001    -0.02 ns     0.04
  d   21.2698   4.6079    0.2143   0.0884   0.02964 -0.00124    -0.85 cor   -8.86
  f    0.3409   0.0627   -0.0005  -0.0002   0.00004 -0.00000    0.00
 sum  23.7954   6.1069    0.2186   0.0900   0.02956 -0.00124     4.26 v+c   -4.60
 E_band         3.45563491 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2896   9.0000             0.0062           -0.00019
 E_band         4.88406696 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968048185974915     
 <SCF>:   QEL    21.896540602203455     
 <SCF>:   QEL    22.989641541934375     
 <SCF>:   QEL    24.068276025022872     
 <SCF>:   QEL    13.011774194998640     
 <SCF>:   QEL    21.935754904397029     
 <SCF>:   QEL    23.026562101064954     
 <SCF>:   QEL    24.106854290036221     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10685   0.10685  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211412

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.3479D-05     B =  7.2557D-06
     rms-error for type  2:  V =  6.2704D-06     B =  9.4396D-06
     rms-error for type  3:  V =  5.5723D-06     B =  1.0095D-04
     rms-error for type  4:  V =  1.6228D-05     B =  8.3588D-05
     rms-error for type  5:  V =  8.5967D-06     B =  1.4602D-05
     rms-error for type  6:  V =  3.6627D-06     B =  9.9148D-06
     rms-error for type  7:  V =  1.3791D-05     B =  3.5424D-05
     rms-error for type  8:  V =  2.1323D-05     B =  8.7953D-05
     iter.  88     average:  V =  2.1323D-05     B =  1.0095D-04

     execution time for last iteration        13.702 sec


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


 *******************************************************************************
  88 ERR 0.213E-04 0.101E-03 EF  0.69921  0.00000 D  30.290 M   0.0062  -0.0002
     ETOT      -3090.30211412    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388229     2     2    core     -
          Al     1  13   2  s  1/2      -6.751619     2     4    core     -
          Al     1  13   2  p  1/2      -3.994704
          Al     1  13   2  p  3/2      -3.962380     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133211     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689056
          Ti     2  22   2  p  3/2     -31.266056     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370501     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686582
          Ti     2  22   3  p  3/2      -1.638480     6    18    core     -

          V      3  23   1  s  1/2    -392.031514     2     2    core     -
          V      3  23   2  s  1/2     -42.986882     2     4    core     -
          V      3  23   2  p  1/2     -36.111237
          V      3  23   2  p  3/2     -35.590945     6    10    core     -
          V      3  23   3  s  1/2      -3.933656     2    12    core     -
          V      3  23   3  p  1/2      -2.077474
          V      3  23   3  p  3/2      -2.016042     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204695     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050062     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738280
          Cr     4  24   2  p  3/2     -40.104688     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489610     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459308
          Cr     4  24   3  p  3/2      -2.382599     6    18    core     -

          Al     5  13   1  s  1/2    -109.410852     2     2    core     -
          Al     5  13   2  s  1/2      -6.768313     2     4    core     -
          Al     5  13   2  p  1/2      -4.011597
          Al     5  13   2  p  3/2      -3.979244     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647142     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159804     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715427
          Ti     6  22   2  p  3/2     -31.292438     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391066     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705560
          Ti     6  22   3  p  3/2      -1.657299     6    18    core     -

          V      7  23   1  s  1/2    -392.054653     2     2    core     -
          V      7  23   2  s  1/2     -43.010599     2     4    core     -
          V      7  23   2  p  1/2     -36.134877
          V      7  23   2  p  3/2     -35.614588     6    10    core     -
          V      7  23   3  s  1/2      -3.953414     2    12    core     -
          V      7  23   3  p  1/2      -2.096148
          V      7  23   3  p  3/2      -2.034589     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219526     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063989     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752278
          Cr     8  24   2  p  3/2     -40.118679     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502000     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471104
          Cr     8  24   3  p  3/2      -2.394318     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823277      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38822457       345271.657     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162306       -23337.710    -1.000
   1   2s1/2  1/2  -1   3      -6.75161399        23337.707     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238529        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238172        -1181.668    -0.333
   1   2p1/2 -1/2   1   5      -3.99470190        -6005.108     0.333
   1   2p3/2  1/2  -2   3      -3.96237816         1181.015     0.333
   1   2p1/2  1/2   1   3      -3.99470546         6005.761    -0.333
   1   2p3/2  3/2  -2   2      -3.96237460         3544.024     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    -355.62256485     -1761355.425    -0.992
   2   1s1/2  1/2  -1   2    -355.62256268      1761355.434     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13325342      -154129.575    -0.999
   2   2s1/2  1/2  -1   3     -38.13316834       154130.029     0.999
                                                      0.455    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608981       -25846.395    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606716        -8616.637    -0.333
   2   2p1/2 -1/2   1   5     -31.68904488       -45066.923     0.332
   2   2p3/2  1/2  -2   3     -31.26604451         8614.319     0.333
   2   2p1/2  1/2   1   3     -31.68906710        45069.163    -0.332
   2   2p3/2  3/2  -2   2     -31.26602187        25846.472     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37062379       -21222.703    -1.000
   2   3s1/2  1/2  -1   3      -3.37037792        21222.615     1.000
                                                     -0.088     0.000

   2   3p3/2 -3/2  -2  14      -1.63860043        -2966.705    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851954         -993.116    -0.329
   2   3p1/2 -1/2   1   5      -1.68654207        -5183.446     0.329
   2   3p3/2  1/2  -2   3      -1.63843893          984.740     0.338
   2   3p1/2  1/2   1   3      -1.68662284         5191.844    -0.338
   2   3p3/2  3/2  -2   3      -1.63835858         2966.681     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.373
                                      (S)             0.376
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000170

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151603     -2023733.267    -0.991
   3   1s1/2  1/2  -1   2    -392.03151227      2023733.338     0.991
                                                      0.071    -0.000

   3   2s1/2 -1/2  -1   7     -42.98713804      -180156.548    -0.998
   3   2s1/2  1/2  -1   3     -42.98662592       180159.361     0.998
                                                      2.813    -0.000

   3   2p3/2 -3/2  -2   9     -35.59114674       -30275.862    -0.998
   3   2p3/2 -1/2  -2   3     -35.59101215       -10098.600    -0.332
   3   2p1/2 -1/2   1   5     -36.11117142       -53007.155     0.331
   3   2p3/2  1/2  -2   3     -35.59087763        10085.481     0.333
   3   2p1/2  1/2   1   3     -36.11130315        53019.792    -0.332
   3   2p3/2  3/2  -2   3     -35.59074318        30276.338     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93432179       -25389.097    -1.000
   3   3s1/2  1/2  -1   3      -3.93299086        25388.217     1.000
                                                     -0.880     0.000

   3   3p3/2 -3/2  -2  14      -2.01669294        -3599.482    -1.000
   3   3p3/2 -1/2  -2   4      -2.01625266        -1221.903    -0.314
   3   3p1/2 -1/2   1   5      -2.07726264        -6300.164     0.314
   3   3p3/2  1/2  -2   3      -2.01581866         1179.009     0.352
   3   3p1/2  1/2   1   3      -2.07769795         6343.261    -0.352
   3   3p3/2  3/2  -2   3      -2.01539068         3599.275     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      1.993
                                      (S)             2.004
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000389

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20469988     -2312159.389    -0.990
   4   1s1/2  1/2  -1   2    -430.20469002      2312159.593     0.990
                                                      0.204    -0.000

   4   2s1/2 -1/2  -1   7     -48.05066674      -209105.694    -0.998
   4   2s1/2  1/2  -1   3     -48.04945660       209112.414     0.998
                                                      6.720    -0.000

   4   2p3/2 -3/2  -2   9     -40.10516231       -35185.944    -0.998
   4   2p3/2 -1/2  -2   3     -40.10484557       -11743.603    -0.331
   4   2p1/2 -1/2   1   5     -40.73812553       -61868.870     0.330
   4   2p3/2  1/2  -2   3     -40.10452914        11714.136     0.334
   4   2p1/2  1/2   1   3     -40.73843500        61897.185    -0.333
   4   2p3/2  3/2  -2   3     -40.10421302        35187.079     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49103229       -29941.504    -1.000
   4   3s1/2  1/2  -1   3      -4.48818728        29938.612     1.000
                                                     -2.892     0.000

   4   3p3/2 -3/2  -2  14      -2.38398239        -4284.789    -1.000
   4   3p3/2 -1/2  -2   4      -2.38303775        -1473.945    -0.301
   4   3p1/2 -1/2   1   5      -2.45886756        -7516.297     0.300
   4   3p3/2  1/2  -2   4      -2.38211616         1386.949     0.365
   4   3p1/2  1/2   1   4      -2.45979331         7603.944    -0.365
   4   3p3/2  3/2  -2   3      -2.38121602         4284.137     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      4.013
                                      (S)             4.032
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000331

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085069      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085363       345275.147     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831185       -23350.201    -1.000
   5   2s1/2  1/2  -1   2      -6.76831357        23350.210     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924313        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924369        -1182.287    -0.333
   5   2p1/2 -1/2   1   6      -4.01159732        -6010.502     0.333
   5   2p3/2  1/2  -2   3      -3.97924424         1182.389     0.333
   5   2p1/2  1/2   1   3      -4.01159676         6010.398    -0.333
   5   2p3/2  3/2  -2   2      -3.97924480         3547.015     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714479     -1761353.776    -0.992
   6   1s1/2  1/2  -1   2    -355.64714010      1761353.797     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980949      -154128.726    -0.999
   6   2s1/2  1/2  -1   2     -38.15979762       154128.768     0.999
                                                      0.042    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244331       -25845.897    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243952        -8615.494    -0.333
   6   2p1/2 -1/2   1   5     -31.71542524       -45066.898     0.332
   6   2p3/2  1/2  -2   3     -31.29243574         8615.106     0.333
   6   2p1/2  1/2   1   3     -31.71542899        45067.280    -0.332
   6   2p3/2  3/2  -2   2     -31.29243195        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108594       -21256.166    -1.000
   6   3s1/2  1/2  -1   3      -3.39104617        21256.200     1.000
                                                      0.034    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732076        -2974.427    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730645         -992.221    -0.332
   6   3p1/2 -1/2   1   5      -1.70555282        -5200.136     0.332
   6   3p3/2  1/2  -2   3      -1.65729214          990.738     0.334
   6   3p1/2  1/2   1   3      -1.70556705         5201.605    -0.334
   6   3p3/2  3/2  -2   3      -1.65727784         2974.442     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.096
                                      (S)             0.097
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000089

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465426     -2023733.585    -0.991
   7   1s1/2  1/2  -1   2    -392.05465136      2023733.573     0.991
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -43.01049719      -180158.623    -0.998
   7   2s1/2  1/2  -1   3     -43.01069990       180157.489     0.998
                                                     -1.134     0.000

   7   2p3/2 -3/2  -2   9     -35.61450907       -30276.069    -0.998
   7   2p3/2 -1/2  -2   3     -35.61456173       -10089.425    -0.333
   7   2p1/2 -1/2   1   5     -36.13490325       -53015.715     0.332
   7   2p3/2  1/2  -2   3     -35.61461439        10094.560     0.332
   7   2p1/2  1/2   1   3     -36.13485172        53010.775    -0.331
   7   2p3/2  3/2  -2   2     -35.61466706        30275.877     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95315347       -25413.737    -1.000
   7   3s1/2  1/2  -1   3      -3.95367416        25414.129     1.000
                                                      0.393    -0.000

   7   3p3/2 -3/2  -2  14      -2.03433538        -3605.492    -1.000
   7   3p3/2 -1/2  -2   4      -2.03450331        -1193.608    -0.341
   7   3p1/2 -1/2   1   5      -2.09623320        -6341.139     0.340
   7   3p3/2  1/2  -2   3      -2.03467216         1210.286     0.326
   7   3p1/2  1/2   1   3      -2.09606375         6324.365    -0.326
   7   3p3/2  3/2  -2   3      -2.03484195         3605.589     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.750
                                      (S)            -0.754
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000102

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21951978     -2312162.390    -0.990
   8   1s1/2  1/2  -1   2    -430.21953283      2312161.952     0.990
                                                     -0.438     0.000

   8   2s1/2 -1/2  -1   7     -48.06264466      -209117.781    -0.998
   8   2s1/2  1/2  -1   3     -48.06533421       209102.806     0.998
                                                    -14.975     0.000

   8   2p3/2 -3/2  -2   9     -40.11762602       -35188.088    -0.998
   8   2p3/2 -1/2  -2   4     -40.11832675       -11696.405    -0.336
   8   2p1/2 -1/2   1   5     -40.75262311       -61914.863     0.335
   8   2p3/2  1/2  -2   3     -40.11902900        11761.798     0.330
   8   2p1/2  1/2   1   3     -40.75193641        61852.038    -0.329
   8   2p3/2  3/2  -2   3     -40.11973277        35185.559     0.998
                                                      0.038     0.000

   8   3s1/2 -1/2  -1  11      -4.49884693       -29949.860    -1.000
   8   3s1/2  1/2  -1   3      -4.50515243        29956.385     1.000
                                                      6.526    -0.000

   8   3p3/2 -3/2  -2  14      -2.39125476        -4287.219    -1.000
   8   3p3/2 -1/2  -2   4      -2.39319105        -1343.994    -0.401
   8   3p1/2 -1/2   1   5      -2.47223587        -7654.376     0.401
   8   3p3/2  1/2  -2   4      -2.39522766         1537.048     0.259
   8   3p1/2  1/2   1   4      -2.47018985         7459.847    -0.259
   8   3p3/2  3/2  -2   3      -2.39738199         4288.695     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.848
                                      (S)            -8.887
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000596


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324734280
                  INT       -0.0324734280     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000672532
                  INT       -0.0000672532     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000016960
                  INT        0.0000016960     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240779858
                  INT       -0.0240779858     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002094384
                  INT       -0.0002094384     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000400279
                  INT       -0.0000400279     RAT   1.0000000000
 IT   3  charge   DNS        0.0010778908
                  INT        0.0010778908     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013827663
                  INT       -0.0013827663     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000272296
                  INT        0.0000272296     RAT   1.0000000000
 IT   4  charge   DNS        0.0152114819
                  INT        0.0152114819     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015181570
                  INT       -0.0015181570     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000044739
                  INT       -0.0000044739     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305683
                  INT       -0.0329305683     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000779822
                  INT       -0.0000779822     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000067
                  INT        0.0000000067     RAT   1.0000000013
 IT   6  charge   DNS       -0.0499936160
                  INT       -0.0499936160     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003439451
                  INT       -0.0003439451     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000077316
                  INT        0.0000077316     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436046657
                  INT       -0.0436046657     RAT   1.0000000000
 IT   7  spin     DNS        0.0000299710
                  INT        0.0000299710     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000290454
                  INT       -0.0000290454     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277219271
                  INT       -0.0277219271     RAT   1.0000000000
 IT   8  spin     DNS        0.0023153376
                  INT        0.0023153376     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001424838
                  INT       -0.0001424838     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999985549
 <SCF>:     TOTDOSEF    30.2896010560  TOTDOSEFX   30.2896010560

 <CHRDNS>:  TOTNOS       8.9999985549  DQ          -0.0000014451
 <CHRDNS>:  TOTDOS      30.2896010560  TOTDOSX     30.2896010560


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000145 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.69920746


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.69 s      0.00
  p    1.5608   1.5347    0.0058  -0.0004   0.00021 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0116   0.0004  -0.00057 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0025   0.0003  -0.00013  0.00000   -0.00
 sum   3.5362   2.9680    0.0205  -0.0000  -0.00050 -0.00001    -0.70 v+c   -0.70
 E_band         1.28632710 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.94 s      0.38
  p    2.6624   0.6619   -0.0085  -0.0002   0.00005 -0.00002    -0.02 ns    -0.00
  d   17.3173   2.6044   -0.2675  -0.0039   0.01263 -0.00015    -0.02 cor    0.37
  f    0.3788   0.0666    0.0024   0.0002  -0.00009  0.00001   -0.00
 sum  20.5242   3.8965   -0.2734  -0.0041   0.01259 -0.00016    -0.99 v+c   -0.61
 E_band         2.21885270 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0004  -0.00000  0.00000    -2.09 s      2.00
  p    2.4762   0.7278   -0.0045  -0.0006   0.00010 -0.00001    -0.01 ns    -0.01
  d   17.7921   3.5920   -0.1402  -0.0201   0.00457  0.00029     0.15 cor    1.99
  f    0.3654   0.0633    0.0024   0.0002  -0.00010  0.00001   -0.00
 sum  20.7942   4.9896   -0.1421  -0.0208   0.00457  0.00028    -1.95 v+c    0.04
 E_band         2.86840533 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0004  -0.0006  -0.00000  0.00000    -3.27 s      4.03
  p    2.4092   0.7692   -0.0027  -0.0008   0.00011 -0.00001    -0.00 ns    -0.02
  d   16.2509   4.5988    0.1025  -0.0398  -0.00903  0.00035     0.30 cor    4.01
  f    0.3523   0.0605    0.0023   0.0002  -0.00010  0.00001   -0.00
 sum  19.1725   6.0683    0.1024  -0.0410  -0.00901  0.00034    -2.98 v+c    1.04
 E_band         3.50215648 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0025   0.0001  -0.00000 -0.00000     0.52 s      0.02
  p    1.4922   1.5392    0.0063  -0.0001  -0.00011  0.00000     0.00 ns    -0.00
  d    1.9191   0.3695   -0.0051  -0.0006   0.00045 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum   3.9893   3.0118    0.0030  -0.0008   0.00038  0.00000     0.53 v+c    0.54
 E_band         1.26496709 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0022  -0.0001  -0.00000  0.00000    -0.24 s      0.10
  p    2.0718   0.7246    0.0032  -0.0006  -0.00014  0.00001     0.01 ns    -0.00
  d   11.9317   2.5905    0.0974  -0.0009  -0.00441  0.00004     0.01 cor    0.10
  f    0.3699   0.0687   -0.0006  -0.0002   0.00004 -0.00000    0.00
 sum  14.5901   3.9358    0.1021  -0.0018  -0.00451  0.00005    -0.22 v+c   -0.12
 E_band         2.16198055 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0022   0.0000  -0.00000 -0.00000     0.41 s     -0.75
  p    1.9748   0.7830    0.0038  -0.0004  -0.00014  0.00000     0.01 ns     0.00
  d   16.7931   3.5852    0.1772   0.0076  -0.00560 -0.00021    -0.08 cor   -0.75
  f    0.3550   0.0657   -0.0007  -0.0002   0.00004 -0.00000    0.00
 sum  19.3421   5.0266    0.1825   0.0071  -0.00571 -0.00020     0.34 v+c   -0.41
 E_band         2.80459847 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0022   0.0009  -0.00000 -0.00000     5.11 s     -8.89
  p    1.9598   0.8148    0.0026   0.0009  -0.00012 -0.00001    -0.02 ns     0.04
  d   21.2698   4.6079    0.2139   0.0883   0.02960 -0.00124    -0.85 cor   -8.85
  f    0.3409   0.0627   -0.0005  -0.0002   0.00004 -0.00000    0.00
 sum  23.7955   6.1069    0.2181   0.0898   0.02952 -0.00124     4.25 v+c   -4.60
 E_band         3.45563559 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2896   9.0000             0.0062           -0.00019
 E_band         4.88406743 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968047767389118     
 <SCF>:   QEL    21.896540157813746     
 <SCF>:   QEL    22.989641149080679     
 <SCF>:   QEL    24.068275891511203     
 <SCF>:   QEL    13.011774166043505     
 <SCF>:   QEL    21.935755084585495     
 <SCF>:   QEL    23.026562636896074     
 <SCF>:   QEL    24.106854782809638     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195   0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10685   0.10685   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211411

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.0525D-05     B =  7.0537D-06
     rms-error for type  2:  V =  3.4419D-06     B =  8.8676D-06
     rms-error for type  3:  V =  3.8670D-06     B =  9.6389D-05
     rms-error for type  4:  V =  1.3998D-05     B =  8.1647D-05
     rms-error for type  5:  V =  8.4153D-06     B =  1.4196D-05
     rms-error for type  6:  V =  4.6741D-06     B =  1.0058D-05
     rms-error for type  7:  V =  1.0837D-05     B =  3.4550D-05
     rms-error for type  8:  V =  2.3964D-05     B =  9.0157D-05
     iter.  89     average:  V =  2.3964D-05     B =  9.6389D-05

     execution time for last iteration        13.706 sec


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


 *******************************************************************************
  89 ERR 0.240E-04 0.964E-04 EF  0.69921  0.00000 D  30.290 M   0.0062  -0.0002
     ETOT      -3090.30211411    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388226     2     2    core     -
          Al     1  13   2  s  1/2      -6.751617     2     4    core     -
          Al     1  13   2  p  1/2      -3.994702
          Al     1  13   2  p  3/2      -3.962378     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622573     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133213     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689059
          Ti     2  22   2  p  3/2     -31.266059     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686582
          Ti     2  22   3  p  3/2      -1.638479     6    18    core     -

          V      3  23   1  s  1/2    -392.031524     2     2    core     -
          V      3  23   2  s  1/2     -42.986885     2     4    core     -
          V      3  23   2  p  1/2     -36.111241
          V      3  23   2  p  3/2     -35.590949     6    10    core     -
          V      3  23   3  s  1/2      -3.933656     2    12    core     -
          V      3  23   3  p  1/2      -2.077474
          V      3  23   3  p  3/2      -2.016042     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204711     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050067     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738286
          Cr     4  24   2  p  3/2     -40.104694     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489610     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459308
          Cr     4  24   3  p  3/2      -2.382599     6    18    core     -

          Al     5  13   1  s  1/2    -109.410850     2     2    core     -
          Al     5  13   2  s  1/2      -6.768312     2     4    core     -
          Al     5  13   2  p  1/2      -4.011596
          Al     5  13   2  p  3/2      -3.979243     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647147     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159804     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715428
          Ti     6  22   2  p  3/2     -31.292439     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391066     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705560
          Ti     6  22   3  p  3/2      -1.657299     6    18    core     -

          V      7  23   1  s  1/2    -392.054658     2     2    core     -
          V      7  23   2  s  1/2     -43.010599     2     4    core     -
          V      7  23   2  p  1/2     -36.134879
          V      7  23   2  p  3/2     -35.614589     6    10    core     -
          V      7  23   3  s  1/2      -3.953414     2    12    core     -
          V      7  23   3  p  1/2      -2.096147
          V      7  23   3  p  3/2      -2.034588     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219545     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063996     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752287
          Cr     8  24   2  p  3/2     -40.118688     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502000     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471104
          Cr     8  24   3  p  3/2      -2.394319     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823049      -345271.650    -0.997
   1   1s1/2  1/2  -1   2    -109.38822235       345271.655     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162134       -23337.711    -1.000
   1   2s1/2  1/2  -1   3      -6.75161232        23337.708     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238364        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238010        -1181.666    -0.333
   1   2p1/2 -1/2   1   5      -3.99470030        -6005.111     0.333
   1   2p3/2  1/2  -2   3      -3.96237656         1181.017     0.333
   1   2p1/2  1/2   1   3      -3.99470384         6005.759    -0.333
   1   2p3/2  3/2  -2   2      -3.96237302         3544.024     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (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    -355.62257372     -1761355.433    -0.992
   2   1s1/2  1/2  -1   2    -355.62257151      1761355.443     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13325534      -154129.589    -0.999
   2   2s1/2  1/2  -1   3     -38.13317139       154130.037     0.999
                                                      0.448    -0.000

   2   2p3/2 -3/2  -2  10     -31.26609255       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26607020        -8616.623    -0.333
   2   2p1/2 -1/2   1   5     -31.68904825       -45066.942     0.332
   2   2p3/2  1/2  -2   3     -31.26604784         8614.335     0.333
   2   2p1/2  1/2   1   3     -31.68907018        45069.153    -0.332
   2   2p3/2  3/2  -2   2     -31.26602549        25846.475     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37062170       -21222.704    -1.000
   2   3s1/2  1/2  -1   3      -3.37037910        21222.617     1.000
                                                     -0.087     0.000

   2   3p3/2 -3/2  -2  14      -1.63859841        -2966.705    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851860         -993.060    -0.329
   2   3p1/2 -1/2   1   5      -1.68654218        -5183.503     0.329
   2   3p3/2  1/2  -2   3      -1.63843905          984.795     0.338
   2   3p1/2  1/2   1   3      -1.68662188         5191.790    -0.337
   2   3p3/2  3/2  -2   3      -1.63835976         2966.682     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.368
                                      (S)             0.371
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000168

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152600     -2023733.277    -0.991
   3   1s1/2  1/2  -1   2    -392.03152221      2023733.346     0.991
                                                      0.070    -0.000

   3   2s1/2 -1/2  -1   7     -42.98713477      -180156.596    -0.998
   3   2s1/2  1/2  -1   3     -42.98663574       180159.337     0.998
                                                      2.740    -0.000

   3   2p3/2 -3/2  -2   9     -35.59114563       -30275.871    -0.998
   3   2p3/2 -1/2  -2   3     -35.59101447       -10098.434    -0.332
   3   2p1/2 -1/2   1   5     -36.11117718       -53007.321     0.331
   3   2p3/2  1/2  -2   3     -35.59088338        10085.649     0.333
   3   2p1/2  1/2   1   3     -36.11130555        53019.637    -0.332
   3   2p3/2  3/2  -2   3     -35.59075234        30276.334     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93430467       -25389.088    -1.000
   3   3s1/2  1/2  -1   3      -3.93300774        25388.232     1.000
                                                     -0.856     0.000

   3   3p3/2 -3/2  -2  14      -2.01667623        -3599.480    -1.000
   3   3p3/2 -1/2  -2   4      -2.01624733        -1221.322    -0.315
   3   3p1/2 -1/2   1   5      -2.07726779        -6300.748     0.314
   3   3p3/2  1/2  -2   3      -2.01582440         1179.523     0.351
   3   3p1/2  1/2   1   3      -2.07769199         6342.745    -0.351
   3   3p3/2  3/2  -2   3      -2.01540718         3599.279     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      1.943
                                      (S)             1.954
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000379

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471583     -2312159.407    -0.990
   4   1s1/2  1/2  -1   2    -430.20470606      2312159.609     0.990
                                                      0.201    -0.000

   4   2s1/2 -1/2  -1   7     -48.05066359      -209105.760    -0.998
   4   2s1/2  1/2  -1   3     -48.04946983       209112.389     0.998
                                                      6.629    -0.000

   4   2p3/2 -3/2  -2   9     -40.10516214       -35185.957    -0.998
   4   2p3/2 -1/2  -2   3     -40.10484969       -11743.404    -0.331
   4   2p1/2 -1/2   1   5     -40.73813396       -61869.071     0.330
   4   2p3/2  1/2  -2   3     -40.10453754        11714.336     0.334
   4   2p1/2  1/2   1   3     -40.73843924        61897.003    -0.333
   4   2p3/2  3/2  -2   3     -40.10422568        35187.076     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49101289       -29941.490    -1.000
   4   3s1/2  1/2  -1   3      -4.48820651        29938.636     1.000
                                                     -2.854     0.000

   4   3p3/2 -3/2  -2  14      -2.38396354        -4284.786    -1.000
   4   3p3/2 -1/2  -2   4      -2.38303204        -1473.291    -0.301
   4   3p1/2 -1/2   1   5      -2.45887321        -7516.957     0.301
   4   3p3/2  1/2  -2   4      -2.38212297         1387.479     0.364
   4   3p1/2  1/2   1   4      -2.45978639         7603.411    -0.364
   4   3p3/2  3/2  -2   3      -2.38123478         4284.142     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.958
                                      (S)             3.976
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000326

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084835      -345275.137    -0.997
   5   1s1/2  1/2  -1   2    -109.41085122       345275.144     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831111       -23350.202    -1.000
   5   2s1/2  1/2  -1   2      -6.76831276        23350.211     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924240        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924294        -1182.289    -0.333
   5   2p1/2 -1/2   1   6      -4.01159655        -6010.500     0.333
   5   2p3/2  1/2  -2   3      -3.97924347         1182.387     0.333
   5   2p1/2  1/2   1   3      -4.01159601         6010.400    -0.333
   5   2p3/2  3/2  -2   2      -3.97924400         3547.015     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714919     -1761353.781    -0.992
   6   1s1/2  1/2  -1   2    -355.64714458      1761353.802     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981044      -154128.729    -0.999
   6   2s1/2  1/2  -1   2     -38.15979780       154128.776     0.999
                                                      0.047    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244456       -25845.898    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244059        -8615.504    -0.333
   6   2p1/2 -1/2   1   5     -31.71542615       -45066.892     0.332
   6   2p3/2  1/2  -2   3     -31.29243662         8615.097     0.333
   6   2p1/2  1/2   1   3     -31.71543008        45067.292    -0.332
   6   2p3/2  3/2  -2   2     -31.29243264        25845.905     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108676       -21256.166    -1.000
   6   3s1/2  1/2  -1   3      -3.39104478        21256.199     1.000
                                                      0.033    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732158        -2974.428    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730656         -992.258    -0.332
   6   3p1/2 -1/2   1   5      -1.70555222        -5200.099     0.332
   6   3p3/2  1/2  -2   3      -1.65729154          990.701     0.334
   6   3p1/2  1/2   1   3      -1.70556716         5201.642    -0.334
   6   3p3/2  3/2  -2   3      -1.65727653         2974.441     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.100
                                      (S)             0.100
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000090

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465959     -2023733.591    -0.991
   7   1s1/2  1/2  -1   2    -392.05465673      2023733.579     0.991
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -43.01050078      -180158.615    -0.998
   7   2s1/2  1/2  -1   3     -43.01069788       180157.511     0.998
                                                     -1.103     0.000

   7   2p3/2 -3/2  -2   9     -35.61451255       -30276.069    -0.998
   7   2p3/2 -1/2  -2   3     -35.61456374       -10089.496    -0.333
   7   2p1/2 -1/2   1   5     -36.13490385       -53015.649     0.332
   7   2p3/2  1/2  -2   3     -35.61461494        10094.489     0.332
   7   2p1/2  1/2   1   3     -36.13485376        53010.846    -0.332
   7   2p3/2  3/2  -2   2     -35.61466615        30275.881     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95316045       -25413.742    -1.000
   7   3s1/2  1/2  -1   3      -3.95366671        25414.124     1.000
                                                      0.382    -0.000

   7   3p3/2 -3/2  -2  14      -2.03434223        -3605.493    -1.000
   7   3p3/2 -1/2  -2   4      -2.03450552        -1193.834    -0.340
   7   3p1/2 -1/2   1   5      -2.09623061        -6340.912     0.340
   7   3p3/2  1/2  -2   3      -2.03466968         1210.049     0.326
   7   3p1/2  1/2   1   3      -2.09606586         6324.604    -0.326
   7   3p3/2  3/2  -2   3      -2.03483473         3605.588     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.729
                                      (S)            -0.733
  *********************************************************


          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    -430.21953816     -2312162.406    -0.990
   8   1s1/2  1/2  -1   2    -430.21955111      2312161.971     0.990
                                                     -0.434     0.000

   8   2s1/2 -1/2  -1   7     -48.06266187      -209117.745    -0.998
   8   2s1/2  1/2  -1   3     -48.06533085       209102.885     0.998
                                                    -14.860     0.000

   8   2p3/2 -3/2  -2   9     -40.11764227       -35188.084    -0.998
   8   2p3/2 -1/2  -2   4     -40.11833765       -11696.654    -0.336
   8   2p1/2 -1/2   1   5     -40.75262876       -61914.635     0.334
   8   2p3/2  1/2  -2   3     -40.11903453        11761.547     0.330
   8   2p1/2  1/2   1   3     -40.75194730        61852.290    -0.329
   8   2p3/2  3/2  -2   3     -40.11973291        35185.574     0.998
                                                      0.038     0.000

   8   3s1/2 -1/2  -1  11      -4.49887155       -29949.894    -1.000
   8   3s1/2  1/2  -1   3      -4.50512902        29956.368     1.000
                                                      6.474    -0.000

   8   3p3/2 -3/2  -2  14      -2.39127858        -4287.226    -1.000
   8   3p3/2 -1/2  -2   4      -2.39320092        -1344.564    -0.401
   8   3p1/2 -1/2   1   5      -2.47222703        -7653.805     0.401
   8   3p3/2  1/2  -2   4      -2.39522214         1536.142     0.260
   8   3p1/2  1/2   1   4      -2.47019649         7460.762    -0.260
   8   3p3/2  3/2  -2   3      -2.39735922         4288.690     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.782
                                      (S)            -8.821
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000592


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324734402
                  INT       -0.0324734402     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000667761
                  INT       -0.0000667761     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000016831
                  INT        0.0000016831     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240776963
                  INT       -0.0240776963     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002080022
                  INT       -0.0002080022     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000397554
                  INT       -0.0000397554     RAT   1.0000000000
 IT   3  charge   DNS        0.0010778530
                  INT        0.0010778530     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013653376
                  INT       -0.0013653376     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000266678
                  INT        0.0000266678     RAT   1.0000000000
 IT   4  charge   DNS        0.0152118407
                  INT        0.0152118407     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015025184
                  INT       -0.0015025184     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000044583
                  INT       -0.0000044583     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305537
                  INT       -0.0329305537     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000772828
                  INT       -0.0000772828     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000096
                  INT        0.0000000096     RAT   0.9999999940
 IT   6  charge   DNS       -0.0499934996
                  INT       -0.0499934996     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003409415
                  INT       -0.0003409415     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000075456
                  INT        0.0000075456     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436047623
                  INT       -0.0436047623     RAT   1.0000000000
 IT   7  spin     DNS        0.0000260774
                  INT        0.0000260774     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000287095
                  INT       -0.0000287095     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277229275
                  INT       -0.0277229275     RAT   1.0000000000
 IT   8  spin     DNS        0.0022924501
                  INT        0.0022924501     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001413044
                  INT       -0.0001413044     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999936710
 <SCF>:     TOTDOSEF    30.2896220082  TOTDOSEFX   30.2896220082

 <CHRDNS>:  TOTNOS       8.9999936710  DQ          -0.0000063290
 <CHRDNS>:  TOTDOS      30.2896220082  TOTDOSX     30.2896220082


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000633 els.
 E_F CORRECTION      0.00000021
 NEW FERMI ENERGY    0.69920767


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.69 s      0.00
  p    1.5608   1.5347    0.0057  -0.0004   0.00021 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0115   0.0003  -0.00057 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0025   0.0003  -0.00013  0.00000   -0.00
 sum   3.5362   2.9680    0.0202  -0.0000  -0.00049 -0.00001    -0.70 v+c   -0.69
 E_band         1.28632702 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.94 s      0.37
  p    2.6624   0.6619   -0.0086  -0.0002   0.00006 -0.00002    -0.02 ns    -0.00
  d   17.3173   2.6044   -0.2647  -0.0039   0.01250 -0.00015    -0.02 cor    0.37
  f    0.3788   0.0666    0.0024   0.0002  -0.00009  0.00001   -0.00
 sum  20.5242   3.8965   -0.2706  -0.0040   0.01246 -0.00016    -0.98 v+c   -0.61
 E_band         2.21885315 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0004  -0.00000  0.00000    -2.06 s      1.95
  p    2.4762   0.7278   -0.0046  -0.0005   0.00010 -0.00001    -0.01 ns    -0.01
  d   17.7921   3.5920   -0.1396  -0.0197   0.00462  0.00028     0.15 cor    1.94
  f    0.3654   0.0633    0.0024   0.0002  -0.00010  0.00001   -0.00
 sum  20.7943   4.9896   -0.1415  -0.0204   0.00462  0.00028    -1.92 v+c    0.02
 E_band         2.86840608 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0004  -0.0006  -0.00000  0.00000    -3.23 s      3.98
  p    2.4092   0.7692   -0.0028  -0.0008   0.00011 -0.00001    -0.00 ns    -0.02
  d   16.2509   4.5988    0.1010  -0.0393  -0.00887  0.00034     0.29 cor    3.96
  f    0.3523   0.0605    0.0023   0.0002  -0.00010  0.00001   -0.00
 sum  19.1725   6.0683    0.1009  -0.0404  -0.00886  0.00034    -2.94 v+c    1.01
 E_band         3.50215899 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0025   0.0001  -0.00000 -0.00000     0.51 s      0.02
  p    1.4922   1.5392    0.0062  -0.0001  -0.00011  0.00000     0.00 ns    -0.00
  d    1.9191   0.3695   -0.0050  -0.0006   0.00044 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum   3.9893   3.0118    0.0028  -0.0008   0.00037  0.00000     0.52 v+c    0.53
 E_band         1.26496778 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0022  -0.0001  -0.00000  0.00000    -0.24 s      0.10
  p    2.0718   0.7246    0.0030  -0.0006  -0.00014  0.00001     0.01 ns    -0.00
  d   11.9317   2.5905    0.0959  -0.0010  -0.00436  0.00004     0.01 cor    0.10
  f    0.3699   0.0687   -0.0006  -0.0002   0.00004 -0.00000    0.00
 sum  14.5901   3.9358    0.1004  -0.0018  -0.00446  0.00005    -0.22 v+c   -0.12
 E_band         2.16198205 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0022   0.0000  -0.00000 -0.00000     0.39 s     -0.73
  p    1.9748   0.7830    0.0036  -0.0004  -0.00014  0.00000     0.01 ns     0.00
  d   16.7931   3.5852    0.1746   0.0074  -0.00554 -0.00020    -0.08 cor   -0.73
  f    0.3550   0.0657   -0.0007  -0.0002   0.00004 -0.00000    0.00
 sum  19.3420   5.0266    0.1798   0.0069  -0.00565 -0.00020     0.32 v+c   -0.41
 E_band         2.80459962 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0022   0.0009  -0.00000 -0.00000     5.07 s     -8.82
  p    1.9598   0.8148    0.0024   0.0009  -0.00012 -0.00001    -0.02 ns     0.04
  d   21.2700   4.6079    0.2113   0.0876   0.02938 -0.00123    -0.84 cor   -8.78
  f    0.3409   0.0627   -0.0005  -0.0002   0.00004 -0.00000    0.00
 sum  23.7956   6.1069    0.2154   0.0891   0.02930 -0.00123     4.22 v+c   -4.57
 E_band         3.45563725 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2896   9.0000             0.0062           -0.00019
 E_band         4.88406964 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968045366929294     
 <SCF>:   QEL    21.896539502487023     
 <SCF>:   QEL    22.989641082359643     
 <SCF>:   QEL    24.068278031902054     
 <SCF>:   QEL    13.011774214228954     
 <SCF>:   QEL    21.935756374950543     
 <SCF>:   QEL    23.026563487883163     
 <SCF>:   QEL    24.106853697892053     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195   0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10685   0.10685  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211410

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.8470D-05     B =  6.0197D-06
     rms-error for type  2:  V =  4.3626D-06     B =  5.9861D-06
     rms-error for type  3:  V =  5.9634D-06     B =  7.1918D-05
     rms-error for type  4:  V =  1.9155D-05     B =  7.1632D-05
     rms-error for type  5:  V =  7.2209D-06     B =  1.1980D-05
     rms-error for type  6:  V =  5.3360D-06     B =  1.2113D-05
     rms-error for type  7:  V =  4.6522D-06     B =  2.9685D-05
     rms-error for type  8:  V =  2.7026D-06     B =  1.0172D-04
     iter.  90     average:  V =  1.9155D-05     B =  1.0172D-04

     execution time for last iteration        13.713 sec


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


 *******************************************************************************
  90 ERR 0.192E-04 0.102E-03 EF  0.69921  0.00000 D  30.290 M   0.0062  -0.0002
     ETOT      -3090.30211410    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388226     2     2    core     -
          Al     1  13   2  s  1/2      -6.751616     2     4    core     -
          Al     1  13   2  p  1/2      -3.994701
          Al     1  13   2  p  3/2      -3.962378     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622580     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133216     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689062
          Ti     2  22   2  p  3/2     -31.266062     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686582
          Ti     2  22   3  p  3/2      -1.638479     6    18    core     -

          V      3  23   1  s  1/2    -392.031531     2     2    core     -
          V      3  23   2  s  1/2     -42.986888     2     4    core     -
          V      3  23   2  p  1/2     -36.111244
          V      3  23   2  p  3/2     -35.590952     6    10    core     -
          V      3  23   3  s  1/2      -3.933656     2    12    core     -
          V      3  23   3  p  1/2      -2.077474
          V      3  23   3  p  3/2      -2.016042     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204723     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050071     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738291
          Cr     4  24   2  p  3/2     -40.104699     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489610     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459308
          Cr     4  24   3  p  3/2      -2.382599     6    18    core     -

          Al     5  13   1  s  1/2    -109.410848     2     2    core     -
          Al     5  13   2  s  1/2      -6.768312     2     4    core     -
          Al     5  13   2  p  1/2      -4.011596
          Al     5  13   2  p  3/2      -3.979243     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647150     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159805     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715429
          Ti     6  22   2  p  3/2     -31.292440     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391066     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705560
          Ti     6  22   3  p  3/2      -1.657299     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010600     2     4    core     -
          V      7  23   2  p  1/2     -36.134880
          V      7  23   2  p  3/2     -35.614591     6    10    core     -
          V      7  23   3  s  1/2      -3.953413     2    12    core     -
          V      7  23   3  p  1/2      -2.096147
          V      7  23   3  p  3/2      -2.034588     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219556     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064000     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752291
          Cr     8  24   2  p  3/2     -40.118692     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502001     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471105
          Cr     8  24   3  p  3/2      -2.394319     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38822970      -345271.649    -0.997
   1   1s1/2  1/2  -1   2    -109.38822160       345271.654     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162064       -23337.712    -1.000
   1   2s1/2  1/2  -1   3      -6.75161165        23337.709     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238300        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237947        -1181.665    -0.333
   1   2p1/2 -1/2   1   5      -3.99469968        -6005.112     0.333
   1   2p3/2  1/2  -2   3      -3.96237594         1181.018     0.333
   1   2p1/2  1/2   1   3      -3.99470321         6005.758    -0.333
   1   2p3/2  3/2  -2   2      -3.96237242         3544.025     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    -355.62258083     -1761355.439    -0.992
   2   1s1/2  1/2  -1   2    -355.62257861      1761355.449     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13325741      -154129.599    -0.999
   2   2s1/2  1/2  -1   3     -38.13317411       154130.043     0.999
                                                      0.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26609522       -25846.401    -0.998
   2   2p3/2 -1/2  -2   3     -31.26607303        -8616.615    -0.333
   2   2p1/2 -1/2   1   5     -31.68905129       -45066.953     0.332
   2   2p3/2  1/2  -2   3     -31.26605085         8614.344     0.333
   2   2p1/2  1/2   1   3     -31.68907306        45069.148    -0.332
   2   2p3/2  3/2  -2   2     -31.26602866        25846.476     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37062065       -21222.705    -1.000
   2   3s1/2  1/2  -1   3      -3.37037993        21222.620     1.000
                                                     -0.086     0.000

   2   3p3/2 -3/2  -2  14      -1.63859738        -2966.705    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851818         -993.028    -0.329
   2   3p1/2 -1/2   1   5      -1.68654238        -5183.536     0.329
   2   3p3/2  1/2  -2   3      -1.63843924          984.826     0.338
   2   3p1/2  1/2   1   3      -1.68662147         5191.759    -0.337
   2   3p3/2  3/2  -2   3      -1.63836056         2966.682     1.000
                                                     -0.002     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000167

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03153332     -2023733.284    -0.991
   3   1s1/2  1/2  -1   2    -392.03152952      2023733.352     0.991
                                                      0.069    -0.000

   3   2s1/2 -1/2  -1   7     -42.98713359      -180156.626    -0.998
   3   2s1/2  1/2  -1   3     -42.98664202       180159.325     0.998
                                                      2.699    -0.000

   3   2p3/2 -3/2  -2   9     -35.59114580       -30275.876    -0.998
   3   2p3/2 -1/2  -2   3     -35.59101659       -10098.339    -0.332
   3   2p1/2 -1/2   1   5     -36.11118126       -53007.417     0.331
   3   2p3/2  1/2  -2   3     -35.59088744        10085.744     0.333
   3   2p1/2  1/2   1   3     -36.11130773        53019.549    -0.332
   3   2p3/2  3/2  -2   3     -35.59075836        30276.333     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93429497       -25389.083    -1.000
   3   3s1/2  1/2  -1   3      -3.93301736        25388.241     1.000
                                                     -0.843     0.000

   3   3p3/2 -3/2  -2  14      -2.01666675        -3599.479    -1.000
   3   3p3/2 -1/2  -2   4      -2.01624432        -1220.993    -0.315
   3   3p1/2 -1/2   1   5      -2.07727073        -6301.080     0.315
   3   3p3/2  1/2  -2   3      -2.01582767         1179.815     0.351
   3   3p1/2  1/2   1   3      -2.07768864         6342.452    -0.351
   3   3p3/2  3/2  -2   3      -2.01541657         3599.281     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      1.915
                                      (S)             1.925
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000374

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20472749     -2312159.420    -0.990
   4   1s1/2  1/2  -1   2    -430.20471778      2312159.620     0.990
                                                      0.200    -0.000

   4   2s1/2 -1/2  -1   7     -48.05066291      -209105.800    -0.998
   4   2s1/2  1/2  -1   3     -48.04947849       209112.377     0.998
                                                      6.577    -0.000

   4   2p3/2 -3/2  -2   9     -40.10516333       -35185.964    -0.998
   4   2p3/2 -1/2  -2   3     -40.10485332       -11743.291    -0.331
   4   2p1/2 -1/2   1   5     -40.73814007       -61869.186     0.330
   4   2p3/2  1/2  -2   3     -40.10454361        11714.451     0.334
   4   2p1/2  1/2   1   3     -40.73844296        61896.900    -0.333
   4   2p3/2  3/2  -2   3     -40.10423419        35187.075     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49100189       -29941.483    -1.000
   4   3s1/2  1/2  -1   3      -4.48821754        29938.650     1.000
                                                     -2.833     0.000

   4   3p3/2 -3/2  -2  14      -2.38395284        -4284.784    -1.000
   4   3p3/2 -1/2  -2   4      -2.38302883        -1472.919    -0.301
   4   3p1/2 -1/2   1   5      -2.45887648        -7517.333     0.301
   4   3p3/2  1/2  -2   4      -2.38212689         1387.782     0.364
   4   3p1/2  1/2   1   4      -2.45978250         7603.107    -0.364
   4   3p3/2  3/2  -2   3      -2.38124552         4284.145     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.926
                                      (S)             3.944
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000324

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084702      -345275.135    -0.997
   5   1s1/2  1/2  -1   2    -109.41084986       345275.142     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831074       -23350.202    -1.000
   5   2s1/2  1/2  -1   2      -6.76831236        23350.211     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924204        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924256        -1182.290    -0.333
   5   2p1/2 -1/2   1   6      -4.01159616        -6010.499     0.333
   5   2p3/2  1/2  -2   3      -3.97924309         1182.386     0.333
   5   2p1/2  1/2   1   3      -4.01159563         6010.401    -0.333
   5   2p3/2  3/2  -2   2      -3.97924361         3547.015     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64715258     -1761353.785    -0.992
   6   1s1/2  1/2  -1   2    -355.64714802      1761353.805     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981132      -154128.732    -0.999
   6   2s1/2  1/2  -1   2     -38.15979826       154128.781     0.999
                                                      0.049    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244568       -25845.899    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244160        -8615.510    -0.333
   6   2p1/2 -1/2   1   5     -31.71542707       -45066.888     0.332
   6   2p3/2  1/2  -2   3     -31.29243752         8615.092     0.333
   6   2p1/2  1/2   1   3     -31.71543112        45067.299    -0.332
   6   2p3/2  3/2  -2   2     -31.29243344        25845.907     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108722       -21256.167    -1.000
   6   3s1/2  1/2  -1   3      -3.39104399        21256.200     1.000
                                                      0.032    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732204        -2974.428    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730661         -992.279    -0.332
   6   3p1/2 -1/2   1   5      -1.70555187        -5200.078     0.332
   6   3p3/2  1/2  -2   3      -1.65729119          990.680     0.334
   6   3p1/2  1/2   1   3      -1.70556722         5201.663    -0.334
   6   3p3/2  3/2  -2   3      -1.65727578         2974.441     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.101
                                      (S)             0.102
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000090

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466375     -2023733.595    -0.991
   7   1s1/2  1/2  -1   2    -392.05466091      2023733.584     0.991
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -43.01050332      -180158.611    -0.998
   7   2s1/2  1/2  -1   3     -43.01069724       180157.525     0.998
                                                     -1.086     0.000

   7   2p3/2 -3/2  -2   9     -35.61451509       -30276.068    -0.998
   7   2p3/2 -1/2  -2   3     -35.61456545       -10089.537    -0.333
   7   2p1/2 -1/2   1   5     -36.13490477       -53015.613     0.332
   7   2p3/2  1/2  -2   3     -35.61461583        10094.449     0.332
   7   2p1/2  1/2   1   3     -36.13485549        53010.888    -0.332
   7   2p3/2  3/2  -2   2     -35.61466621        30275.884     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95316447       -25413.745    -1.000
   7   3s1/2  1/2  -1   3      -3.95366253        25414.121     1.000
                                                      0.376    -0.000

   7   3p3/2 -3/2  -2  14      -2.03434615        -3605.494    -1.000
   7   3p3/2 -1/2  -2   4      -2.03450681        -1193.962    -0.340
   7   3p1/2 -1/2   1   5      -2.09622917        -6340.783     0.340
   7   3p3/2  1/2  -2   3      -2.03466831         1209.914     0.326
   7   3p1/2  1/2   1   3      -2.09606710         6324.739    -0.326
   7   3p3/2  3/2  -2   3      -2.03483066         3605.587     1.000
                                                      0.001    -0.000

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


          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    -430.21954965     -2312162.416    -0.990
   8   1s1/2  1/2  -1   2    -430.21956254      2312161.984     0.990
                                                     -0.432     0.000

   8   2s1/2 -1/2  -1   7     -48.06267172      -209117.726    -0.998
   8   2s1/2  1/2  -1   3     -48.06532891       209102.931     0.998
                                                    -14.795     0.000

   8   2p3/2 -3/2  -2   9     -40.11765167       -35188.082    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834399       -11696.797    -0.336
   8   2p1/2 -1/2   1   5     -40.75263209       -61914.504     0.334
   8   2p3/2  1/2  -2   3     -40.11903779        11761.403     0.330
   8   2p1/2  1/2   1   3     -40.75195365        61852.434    -0.329
   8   2p3/2  3/2  -2   3     -40.11973308        35185.583     0.998
                                                      0.038     0.000

   8   3s1/2 -1/2  -1  11      -4.49888555       -29949.913    -1.000
   8   3s1/2  1/2  -1   3      -4.50511551        29956.357     1.000
                                                      6.444    -0.000

   8   3p3/2 -3/2  -2  14      -2.39129216        -4287.230    -1.000
   8   3p3/2 -1/2  -2   4      -2.39320651        -1344.890    -0.401
   8   3p1/2 -1/2   1   5      -2.47222191        -7653.476     0.400
   8   3p3/2  1/2  -2   4      -2.39521890         1535.623     0.260
   8   3p1/2  1/2   1   4      -2.47020023         7461.286    -0.260
   8   3p3/2  3/2  -2   3      -2.39734610         4288.688     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.745
                                      (S)            -8.783
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000589


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324734895
                  INT       -0.0324734895     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000665023
                  INT       -0.0000665023     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000016757
                  INT        0.0000016757     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240773359
                  INT       -0.0240773359     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002071898
                  INT       -0.0002071898     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000395986
                  INT       -0.0000395986     RAT   1.0000000000
 IT   3  charge   DNS        0.0010778584
                  INT        0.0010778584     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013554047
                  INT       -0.0013554047     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000263484
                  INT        0.0000263484     RAT   1.0000000000
 IT   4  charge   DNS        0.0152119288
                  INT        0.0152119288     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014935861
                  INT       -0.0014935861     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000044492
                  INT       -0.0000044492     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305659
                  INT       -0.0329305659     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000768835
                  INT       -0.0000768835     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000113
                  INT        0.0000000113     RAT   1.0000000012
 IT   6  charge   DNS       -0.0499934921
                  INT       -0.0499934921     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003392240
                  INT       -0.0003392240     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000074397
                  INT        0.0000074397     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436049132
                  INT       -0.0436049132     RAT   1.0000000000
 IT   7  spin     DNS        0.0000238718
                  INT        0.0000238718     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000285182
                  INT       -0.0000285182     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277235899
                  INT       -0.0277235899     RAT   1.0000000000
 IT   8  spin     DNS        0.0022793776
                  INT        0.0022793776     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001406297
                  INT       -0.0001406297     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999957524
 <SCF>:     TOTDOSEF    30.2895804633  TOTDOSEFX   30.2895804633

 <CHRDNS>:  TOTNOS       8.9999957524  DQ          -0.0000042476
 <CHRDNS>:  TOTDOS      30.2895804633  TOTDOSX     30.2895804633


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000425 els.
 E_F CORRECTION      0.00000014
 NEW FERMI ENERGY    0.69920781


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.69 s      0.00
  p    1.5608   1.5347    0.0057  -0.0004   0.00021 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0114   0.0003  -0.00057 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0025   0.0003  -0.00013  0.00000   -0.00
 sum   3.5362   2.9680    0.0201  -0.0000  -0.00049 -0.00001    -0.69 v+c   -0.69
 E_band         1.28632715 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.94 s      0.37
  p    2.6624   0.6619   -0.0086  -0.0002   0.00006 -0.00002    -0.02 ns    -0.00
  d   17.3172   2.6044   -0.2631  -0.0039   0.01243 -0.00015    -0.02 cor    0.37
  f    0.3788   0.0666    0.0024   0.0002  -0.00009  0.00001   -0.00
 sum  20.5241   3.8965   -0.2691  -0.0040   0.01239 -0.00016    -0.98 v+c   -0.61
 E_band         2.21885372 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0004  -0.00000  0.00000    -2.03 s      1.93
  p    2.4762   0.7278   -0.0047  -0.0005   0.00010 -0.00001    -0.01 ns    -0.01
  d   17.7921   3.5920   -0.1392  -0.0195   0.00464  0.00028     0.14 cor    1.91
  f    0.3654   0.0633    0.0023   0.0002  -0.00010  0.00001   -0.00
 sum  20.7942   4.9896   -0.1412  -0.0202   0.00464  0.00027    -1.90 v+c    0.01
 E_band         2.86840630 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0004  -0.0006  -0.00000  0.00000    -3.21 s      3.94
  p    2.4092   0.7692   -0.0028  -0.0008   0.00011 -0.00001    -0.00 ns    -0.02
  d   16.2509   4.5988    0.1002  -0.0390  -0.00878  0.00034     0.29 cor    3.93
  f    0.3523   0.0605    0.0023   0.0002  -0.00010  0.00001   -0.00
 sum  19.1725   6.0683    0.1000  -0.0401  -0.00877  0.00034    -2.92 v+c    1.00
 E_band         3.50216013 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0025   0.0001  -0.00000 -0.00000     0.50 s      0.02
  p    1.4921   1.5392    0.0061  -0.0001  -0.00011  0.00000     0.00 ns    -0.00
  d    1.9191   0.3695   -0.0050  -0.0006   0.00043 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum   3.9893   3.0118    0.0028  -0.0008   0.00036  0.00000     0.51 v+c    0.53
 E_band         1.26496824 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0021  -0.0001  -0.00000  0.00000    -0.25 s      0.10
  p    2.0718   0.7246    0.0030  -0.0005  -0.00014  0.00001     0.01 ns    -0.00
  d   11.9316   2.5905    0.0950  -0.0010  -0.00433  0.00004     0.01 cor    0.10
  f    0.3699   0.0687   -0.0006  -0.0002   0.00004 -0.00000    0.00
 sum  14.5901   3.9358    0.0995  -0.0018  -0.00443  0.00005    -0.22 v+c   -0.12
 E_band         2.16198257 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0022   0.0000  -0.00000 -0.00000     0.38 s     -0.72
  p    1.9748   0.7830    0.0036  -0.0004  -0.00014  0.00000     0.01 ns     0.00
  d   16.7930   3.5852    0.1732   0.0073  -0.00551 -0.00020    -0.08 cor   -0.72
  f    0.3550   0.0657   -0.0007  -0.0002   0.00004 -0.00000    0.00
 sum  19.3420   5.0266    0.1783   0.0068  -0.00561 -0.00020     0.31 v+c   -0.40
 E_band         2.80460029 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0021   0.0009  -0.00000 -0.00000     5.05 s     -8.78
  p    1.9598   0.8148    0.0024   0.0009  -0.00012 -0.00001    -0.02 ns     0.04
  d   21.2701   4.6079    0.2099   0.0872   0.02925 -0.00122    -0.83 cor   -8.74
  f    0.3409   0.0627   -0.0005  -0.0002   0.00004 -0.00000    0.00
 sum  23.7957   6.1069    0.2138   0.0887   0.02917 -0.00123     4.20 v+c   -4.55
 E_band         3.45563889 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2896   9.0000             0.0062           -0.00019
 E_band         4.88407093 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968044640201752     
 <SCF>:   QEL    21.896539508923119     
 <SCF>:   QEL    22.989640529097500     
 <SCF>:   QEL    24.068278437396568     
 <SCF>:   QEL    13.011774468972641     
 <SCF>:   QEL    21.935756390051736     
 <SCF>:   QEL    23.026563778731042     
 <SCF>:   QEL    24.106854598068757     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10685   0.10685  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211410

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  2.5583D-05     B =  5.4363D-06
     rms-error for type  2:  V =  5.2638D-06     B =  4.3996D-06
     rms-error for type  3:  V =  3.2926D-06     B =  5.8109D-05
     rms-error for type  4:  V =  2.7292D-05     B =  6.5908D-05
     rms-error for type  5:  V =  8.2203D-06     B =  1.0773D-05
     rms-error for type  6:  V =  3.2907D-06     B =  1.4161D-05
     rms-error for type  7:  V =  5.6043D-06     B =  2.6914D-05
     rms-error for type  8:  V =  1.1022D-05     B =  1.0853D-04
     iter.  91     average:  V =  2.7292D-05     B =  1.0853D-04

     execution time for last iteration        13.710 sec


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


 *******************************************************************************
  91 ERR 0.273E-04 0.109E-03 EF  0.69921  0.00000 D  30.290 M   0.0062  -0.0002
     ETOT      -3090.30211410    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388226     2     2    core     -
          Al     1  13   2  s  1/2      -6.751616     2     4    core     -
          Al     1  13   2  p  1/2      -3.994702
          Al     1  13   2  p  3/2      -3.962378     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622579     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133215     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689062
          Ti     2  22   2  p  3/2     -31.266061     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686582
          Ti     2  22   3  p  3/2      -1.638479     6    18    core     -

          V      3  23   1  s  1/2    -392.031530     2     2    core     -
          V      3  23   2  s  1/2     -42.986887     2     4    core     -
          V      3  23   2  p  1/2     -36.111244
          V      3  23   2  p  3/2     -35.590952     6    10    core     -
          V      3  23   3  s  1/2      -3.933656     2    12    core     -
          V      3  23   3  p  1/2      -2.077474
          V      3  23   3  p  3/2      -2.016042     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204721     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050070     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738291
          Cr     4  24   2  p  3/2     -40.104698     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489610     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459308
          Cr     4  24   3  p  3/2      -2.382599     6    18    core     -

          Al     5  13   1  s  1/2    -109.410849     2     2    core     -
          Al     5  13   2  s  1/2      -6.768312     2     4    core     -
          Al     5  13   2  p  1/2      -4.011596
          Al     5  13   2  p  3/2      -3.979243     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647150     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159805     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715429
          Ti     6  22   2  p  3/2     -31.292439     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391066     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705560
          Ti     6  22   3  p  3/2      -1.657299     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010600     2     4    core     -
          V      7  23   2  p  1/2     -36.134880
          V      7  23   2  p  3/2     -35.614590     6    10    core     -
          V      7  23   3  s  1/2      -3.953414     2    12    core     -
          V      7  23   3  p  1/2      -2.096147
          V      7  23   3  p  3/2      -2.034588     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219555     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064000     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752291
          Cr     8  24   2  p  3/2     -40.118692     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502001     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471105
          Cr     8  24   3  p  3/2      -2.394319     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38822990      -345271.649    -0.997
   1   1s1/2  1/2  -1   2    -109.38822179       345271.654     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162086       -23337.712    -1.000
   1   2s1/2  1/2  -1   3      -6.75161187        23337.709     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238321        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96237968        -1181.665    -0.333
   1   2p1/2 -1/2   1   5      -3.99469990        -6005.112     0.333
   1   2p3/2  1/2  -2   3      -3.96237615         1181.018     0.333
   1   2p1/2  1/2   1   3      -3.99470342         6005.758    -0.333
   1   2p3/2  3/2  -2   2      -3.96237263         3544.025     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    -355.62257972     -1761355.439    -0.992
   2   1s1/2  1/2  -1   2    -355.62257750      1761355.448     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13325699      -154129.598    -0.999
   2   2s1/2  1/2  -1   3     -38.13317373       154130.042     0.999
                                                      0.444    -0.000

   2   2p3/2 -3/2  -2  10     -31.26609472       -25846.400    -0.998
   2   2p3/2 -1/2  -2   3     -31.26607255        -8616.614    -0.333
   2   2p1/2 -1/2   1   5     -31.68905081       -45066.953     0.332
   2   2p3/2  1/2  -2   3     -31.26605037         8614.345     0.333
   2   2p1/2  1/2   1   3     -31.68907257        45069.147    -0.332
   2   2p3/2  3/2  -2   2     -31.26602820        25846.476     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37062057       -21222.705    -1.000
   2   3s1/2  1/2  -1   3      -3.37037998        21222.619     1.000
                                                     -0.086     0.000

   2   3p3/2 -3/2  -2  14      -1.63859730        -2966.705    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851815         -993.026    -0.329
   2   3p1/2 -1/2   1   5      -1.68654238        -5183.538     0.329
   2   3p3/2  1/2  -2   3      -1.63843925          984.829     0.338
   2   3p1/2  1/2   1   3      -1.68662143         5191.757    -0.337
   2   3p3/2  3/2  -2   3      -1.63836061         2966.682     1.000
                                                     -0.002     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000167

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03153226     -2023733.283    -0.991
   3   1s1/2  1/2  -1   2    -392.03152846      2023733.351     0.991
                                                      0.069    -0.000

   3   2s1/2 -1/2  -1   7     -42.98713290      -180156.626    -0.998
   3   2s1/2  1/2  -1   3     -42.98664201       180159.322     0.998
                                                      2.695    -0.000

   3   2p3/2 -3/2  -2   9     -35.59114510       -30275.876    -0.998
   3   2p3/2 -1/2  -2   3     -35.59101607       -10098.330    -0.332
   3   2p1/2 -1/2   1   5     -36.11118091       -53007.425     0.331
   3   2p3/2  1/2  -2   3     -35.59088710        10085.753     0.333
   3   2p1/2  1/2   1   3     -36.11130720        53019.540    -0.332
   3   2p3/2  3/2  -2   3     -35.59075819        30276.332     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93429409       -25389.083    -1.000
   3   3s1/2  1/2  -1   3      -3.93301827        25388.241     1.000
                                                     -0.841     0.000

   3   3p3/2 -3/2  -2  14      -2.01666589        -3599.479    -1.000
   3   3p3/2 -1/2  -2   4      -2.01624406        -1220.963    -0.315
   3   3p1/2 -1/2   1   5      -2.07727102        -6301.111     0.315
   3   3p3/2  1/2  -2   3      -2.01582799         1179.842     0.351
   3   3p1/2  1/2   1   3      -2.07768834         6342.425    -0.351
   3   3p3/2  3/2  -2   3      -2.01541746         3599.281     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.912
                                      (S)             1.922
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000373

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20472585     -2312159.419    -0.990
   4   1s1/2  1/2  -1   2    -430.20471614      2312159.618     0.990
                                                      0.199    -0.000

   4   2s1/2 -1/2  -1   7     -48.05066175      -209105.802    -0.998
   4   2s1/2  1/2  -1   3     -48.04947856       209112.372     0.998
                                                      6.570    -0.000

   4   2p3/2 -3/2  -2   9     -40.10516217       -35185.965    -0.998
   4   2p3/2 -1/2  -2   3     -40.10485249       -11743.276    -0.331
   4   2p1/2 -1/2   1   5     -40.73813955       -61869.200     0.330
   4   2p3/2  1/2  -2   3     -40.10454310        11714.465     0.334
   4   2p1/2  1/2   1   3     -40.73844212        61896.885    -0.333
   4   2p3/2  3/2  -2   3     -40.10423401        35187.074     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49100044       -29941.481    -1.000
   4   3s1/2  1/2  -1   3      -4.48821900        29938.651     1.000
                                                     -2.830     0.000

   4   3p3/2 -3/2  -2  14      -2.38395142        -4284.784    -1.000
   4   3p3/2 -1/2  -2   4      -2.38302840        -1472.870    -0.301
   4   3p1/2 -1/2   1   5      -2.45887691        -7517.382     0.301
   4   3p3/2  1/2  -2   4      -2.38212740         1387.822     0.364
   4   3p1/2  1/2   1   4      -2.45978198         7603.067    -0.364
   4   3p3/2  3/2  -2   3      -2.38124692         4284.146     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.922
                                      (S)             3.940
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000323

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084719      -345275.135    -0.997
   5   1s1/2  1/2  -1   2    -109.41085002       345275.142     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831082       -23350.202    -1.000
   5   2s1/2  1/2  -1   2      -6.76831243        23350.211     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924212        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924264        -1182.290    -0.333
   5   2p1/2 -1/2   1   6      -4.01159624        -6010.498     0.333
   5   2p3/2  1/2  -2   3      -3.97924316         1182.386     0.333
   5   2p1/2  1/2   1   3      -4.01159571         6010.401    -0.333
   5   2p3/2  3/2  -2   2      -3.97924368         3547.015     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64715201     -1761353.784    -0.992
   6   1s1/2  1/2  -1   2    -355.64714746      1761353.805     0.992
                                                      0.021    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981115      -154128.731    -0.999
   6   2s1/2  1/2  -1   2     -38.15979807       154128.780     0.999
                                                      0.049    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244546       -25845.899    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244138        -8615.510    -0.333
   6   2p1/2 -1/2   1   5     -31.71542685       -45066.888     0.332
   6   2p3/2  1/2  -2   3     -31.29243730         8615.092     0.333
   6   2p1/2  1/2   1   3     -31.71543089        45067.299    -0.332
   6   2p3/2  3/2  -2   2     -31.29243322        25845.906     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108720       -21256.167    -1.000
   6   3s1/2  1/2  -1   3      -3.39104395        21256.199     1.000
                                                      0.032    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732202        -2974.428    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730658         -992.279    -0.332
   6   3p1/2 -1/2   1   5      -1.70555184        -5200.078     0.332
   6   3p3/2  1/2  -2   3      -1.65729115          990.679     0.334
   6   3p1/2  1/2   1   3      -1.70556720         5201.663    -0.334
   6   3p3/2  3/2  -2   3      -1.65727573         2974.441     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.101
                                      (S)             0.102
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000090

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466317     -2023733.595    -0.991
   7   1s1/2  1/2  -1   2    -392.05466033      2023733.583     0.991
                                                     -0.011     0.000

   7   2s1/2 -1/2  -1   7     -43.01050336      -180158.609    -0.998
   7   2s1/2  1/2  -1   3     -43.01069690       180157.526     0.998
                                                     -1.083     0.000

   7   2p3/2 -3/2  -2   9     -35.61451504       -30276.068    -0.998
   7   2p3/2 -1/2  -2   3     -35.61456531       -10089.542    -0.333
   7   2p1/2 -1/2   1   5     -36.13490452       -53015.608     0.332
   7   2p3/2  1/2  -2   3     -35.61461558        10094.444     0.332
   7   2p1/2  1/2   1   3     -36.13485534        53010.892    -0.332
   7   2p3/2  3/2  -2   2     -35.61466586        30275.884     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95316496       -25413.746    -1.000
   7   3s1/2  1/2  -1   3      -3.95366204        25414.121     1.000
                                                      0.375    -0.000

   7   3p3/2 -3/2  -2  14      -2.03434664        -3605.494    -1.000
   7   3p3/2 -1/2  -2   4      -2.03450698        -1193.978    -0.340
   7   3p1/2 -1/2   1   5      -2.09622902        -6340.767     0.340
   7   3p3/2  1/2  -2   3      -2.03466816         1209.898     0.326
   7   3p1/2  1/2   1   3      -2.09606726         6324.755    -0.326
   7   3p3/2  3/2  -2   3      -2.03483019         3605.587     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.716
                                      (S)            -0.720
  *********************************************************


          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    -430.21954806     -2312162.414    -0.990
   8   1s1/2  1/2  -1   2    -430.21956094      2312161.982     0.990
                                                     -0.432     0.000

   8   2s1/2 -1/2  -1   7     -48.06267214      -209117.719    -0.998
   8   2s1/2  1/2  -1   3     -48.06532746       209102.935     0.998
                                                    -14.784     0.000

   8   2p3/2 -3/2  -2   9     -40.11765177       -35188.080    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834360       -11696.819    -0.336
   8   2p1/2 -1/2   1   5     -40.75263121       -61914.482     0.334
   8   2p3/2  1/2  -2   3     -40.11903691        11761.380     0.330
   8   2p1/2  1/2   1   3     -40.75195324        61852.456    -0.329
   8   2p3/2  3/2  -2   3     -40.11973171        35185.583     0.998
                                                      0.038     0.000

   8   3s1/2 -1/2  -1  11      -4.49888777       -29949.914    -1.000
   8   3s1/2  1/2  -1   3      -4.50511334        29956.354     1.000
                                                      6.440    -0.000

   8   3p3/2 -3/2  -2  14      -2.39129431        -4287.231    -1.000
   8   3p3/2 -1/2  -2   4      -2.39320738        -1344.942    -0.401
   8   3p1/2 -1/2   1   5      -2.47222107        -7653.424     0.400
   8   3p3/2  1/2  -2   4      -2.39521836         1535.540     0.260
   8   3p1/2  1/2   1   4      -2.47020081         7461.369    -0.260
   8   3p3/2  3/2  -2   3      -2.39734399         4288.687     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.738
                                      (S)            -8.777
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000589


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324735298
                  INT       -0.0324735298     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000664559
                  INT       -0.0000664559     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000016745
                  INT        0.0000016745     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240771084
                  INT       -0.0240771084     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002070853
                  INT       -0.0002070853     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000395695
                  INT       -0.0000395695     RAT   1.0000000000
 IT   3  charge   DNS        0.0010779141
                  INT        0.0010779141     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013541612
                  INT       -0.0013541612     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000263157
                  INT        0.0000263157     RAT   1.0000000000
 IT   4  charge   DNS        0.0152118628
                  INT        0.0152118628     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014923222
                  INT       -0.0014923222     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000044455
                  INT       -0.0000044455     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305822
                  INT       -0.0329305822     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000768249
                  INT       -0.0000768249     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000112
                  INT        0.0000000112     RAT   0.9999999956
 IT   6  charge   DNS       -0.0499935314
                  INT       -0.0499935314     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003389674
                  INT       -0.0003389674     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000074283
                  INT        0.0000074283     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436050137
                  INT       -0.0436050137     RAT   1.0000000000
 IT   7  spin     DNS        0.0000236599
                  INT        0.0000236599     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000284906
                  INT       -0.0000284906     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277237916
                  INT       -0.0277237916     RAT   1.0000000000
 IT   8  spin     DNS        0.0022775288
                  INT        0.0022775288     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001405260
                  INT       -0.0001405260     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001856
 <SCF>:     TOTDOSEF    30.2895287031  TOTDOSEFX   30.2895287031

 <CHRDNS>:  TOTNOS       9.0000001856  DQ           0.0000001856
 <CHRDNS>:  TOTDOS      30.2895287031  TOTDOSX     30.2895287031


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000019 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69920780


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.68 s      0.00
  p    1.5608   1.5347    0.0057  -0.0004   0.00021 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0114   0.0003  -0.00057 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0025   0.0003  -0.00013  0.00000   -0.00
 sum   3.5362   2.9680    0.0201  -0.0000  -0.00049 -0.00001    -0.69 v+c   -0.69
 E_band         1.28632722 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.94 s      0.37
  p    2.6624   0.6619   -0.0086  -0.0002   0.00006 -0.00002    -0.02 ns    -0.00
  d   17.3172   2.6044   -0.2629  -0.0039   0.01242 -0.00015    -0.02 cor    0.37
  f    0.3788   0.0666    0.0024   0.0002  -0.00009  0.00001   -0.00
 sum  20.5240   3.8965   -0.2689  -0.0040   0.01238 -0.00016    -0.98 v+c   -0.61
 E_band         2.21885384 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0004  -0.00000  0.00000    -2.03 s      1.92
  p    2.4762   0.7278   -0.0047  -0.0005   0.00010 -0.00001    -0.01 ns    -0.01
  d   17.7920   3.5920   -0.1391  -0.0195   0.00464  0.00028     0.14 cor    1.91
  f    0.3654   0.0633    0.0023   0.0002  -0.00010  0.00001   -0.00
 sum  20.7941   4.9896   -0.1411  -0.0202   0.00464  0.00027    -1.90 v+c    0.01
 E_band         2.86840636 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0004  -0.0006  -0.00000  0.00000    -3.21 s      3.94
  p    2.4092   0.7692   -0.0028  -0.0008   0.00011 -0.00001    -0.00 ns    -0.02
  d   16.2508   4.5988    0.1001  -0.0389  -0.00877  0.00034     0.29 cor    3.92
  f    0.3523   0.0605    0.0023   0.0002  -0.00010  0.00001   -0.00
 sum  19.1724   6.0683    0.0999  -0.0401  -0.00876  0.00034    -2.92 v+c    1.00
 E_band         3.50216004 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0025   0.0001  -0.00000 -0.00000     0.50 s      0.02
  p    1.4921   1.5392    0.0061  -0.0001  -0.00011  0.00000     0.00 ns    -0.00
  d    1.9191   0.3695   -0.0050  -0.0006   0.00043 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum   3.9893   3.0118    0.0028  -0.0008   0.00036  0.00000     0.51 v+c    0.53
 E_band         1.26496823 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0021  -0.0001  -0.00000  0.00000    -0.25 s      0.10
  p    2.0718   0.7246    0.0030  -0.0005  -0.00014  0.00001     0.01 ns    -0.00
  d   11.9316   2.5905    0.0949  -0.0010  -0.00433  0.00004     0.01 cor    0.10
  f    0.3699   0.0687   -0.0006  -0.0002   0.00004 -0.00000    0.00
 sum  14.5900   3.9358    0.0994  -0.0018  -0.00443  0.00005    -0.22 v+c   -0.12
 E_band         2.16198233 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0022   0.0000  -0.00000 -0.00000     0.38 s     -0.72
  p    1.9748   0.7830    0.0036  -0.0004  -0.00014  0.00000     0.01 ns     0.00
  d   16.7930   3.5852    0.1730   0.0073  -0.00550 -0.00020    -0.08 cor   -0.72
  f    0.3550   0.0657   -0.0007  -0.0002   0.00004 -0.00000    0.00
 sum  19.3420   5.0266    0.1781   0.0068  -0.00561 -0.00020     0.31 v+c   -0.40
 E_band         2.80460020 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0021   0.0009  -0.00000 -0.00000     5.04 s     -8.78
  p    1.9598   0.8148    0.0024   0.0009  -0.00012 -0.00001    -0.02 ns     0.04
  d   21.2701   4.6079    0.2097   0.0871   0.02923 -0.00122    -0.83 cor   -8.74
  f    0.3409   0.0627   -0.0005  -0.0002   0.00004 -0.00000    0.00
 sum  23.7957   6.1069    0.2136   0.0886   0.02915 -0.00123     4.19 v+c   -4.55
 E_band         3.45563888 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2895   9.0000             0.0062           -0.00019
 E_band         4.88407083 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968045081962790     
 <SCF>:   QEL    21.896539715190045     
 <SCF>:   QEL    22.989640644409388     
 <SCF>:   QEL    24.068278142984166     
 <SCF>:   QEL    13.011774616426701     
 <SCF>:   QEL    21.935756072001812     
 <SCF>:   QEL    23.026563758315643     
 <SCF>:   QEL    24.106854474858942     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10685   0.10685   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211410

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  2.0928D-05     B =  5.3959D-06
     rms-error for type  2:  V =  4.4187D-06     B =  4.3947D-06
     rms-error for type  3:  V =  2.9075D-06     B =  5.7094D-05
     rms-error for type  4:  V =  2.1378D-05     B =  6.5656D-05
     rms-error for type  5:  V =  6.2851D-06     B =  1.0651D-05
     rms-error for type  6:  V =  3.4762D-06     B =  1.4059D-05
     rms-error for type  7:  V =  4.1758D-06     B =  2.6559D-05
     rms-error for type  8:  V =  1.0485D-05     B =  1.0868D-04
     iter.  92     average:  V =  2.1378D-05     B =  1.0868D-04

     execution time for last iteration        13.697 sec


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


 *******************************************************************************
  92 ERR 0.214E-04 0.109E-03 EF  0.69921 -0.00000 D  30.290 M   0.0062  -0.0002
     ETOT      -3090.30211410    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.388226     2     2    core     -
          Al     1  13   2  s  1/2      -6.751617     2     4    core     -
          Al     1  13   2  p  1/2      -3.994702
          Al     1  13   2  p  3/2      -3.962378     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622576     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689060
          Ti     2  22   2  p  3/2     -31.266060     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686581
          Ti     2  22   3  p  3/2      -1.638479     6    18    core     -

          V      3  23   1  s  1/2    -392.031529     2     2    core     -
          V      3  23   2  s  1/2     -42.986887     2     4    core     -
          V      3  23   2  p  1/2     -36.111243
          V      3  23   2  p  3/2     -35.590951     6    10    core     -
          V      3  23   3  s  1/2      -3.933656     2    12    core     -
          V      3  23   3  p  1/2      -2.077474
          V      3  23   3  p  3/2      -2.016042     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204719     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050069     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738290
          Cr     4  24   2  p  3/2     -40.104697     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489610     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459308
          Cr     4  24   3  p  3/2      -2.382599     6    18    core     -

          Al     5  13   1  s  1/2    -109.410848     2     2    core     -
          Al     5  13   2  s  1/2      -6.768312     2     4    core     -
          Al     5  13   2  p  1/2      -4.011596
          Al     5  13   2  p  3/2      -3.979243     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159804     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715428
          Ti     6  22   2  p  3/2     -31.292439     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391065     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705559
          Ti     6  22   3  p  3/2      -1.657299     6    18    core     -

          V      7  23   1  s  1/2    -392.054661     2     2    core     -
          V      7  23   2  s  1/2     -43.010600     2     4    core     -
          V      7  23   2  p  1/2     -36.134879
          V      7  23   2  p  3/2     -35.614590     6    10    core     -
          V      7  23   3  s  1/2      -3.953413     2    12    core     -
          V      7  23   3  p  1/2      -2.096147
          V      7  23   3  p  3/2      -2.034588     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219553     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064000     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752291
          Cr     8  24   2  p  3/2     -40.118692     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502001     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471105
          Cr     8  24   3  p  3/2      -2.394319     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38822995      -345271.648    -0.997
   1   1s1/2  1/2  -1   2    -109.38822188       345271.654     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162127       -23337.712    -1.000
   1   2s1/2  1/2  -1   3      -6.75161233        23337.709     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238361        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238010        -1181.664    -0.333
   1   2p1/2 -1/2   1   5      -3.99470033        -6005.113     0.333
   1   2p3/2  1/2  -2   3      -3.96237659         1181.019     0.333
   1   2p1/2  1/2   1   3      -3.99470384         6005.757    -0.333
   1   2p3/2  3/2  -2   2      -3.96237307         3544.025     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    -355.62257736     -1761355.437    -0.992
   2   1s1/2  1/2  -1   2    -355.62257514      1761355.446     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13325549      -154129.597    -0.999
   2   2s1/2  1/2  -1   3     -38.13317294       154130.038     0.999
                                                      0.441    -0.000

   2   2p3/2 -3/2  -2  10     -31.26609316       -25846.400    -0.998
   2   2p3/2 -1/2  -2   3     -31.26607117        -8616.605    -0.333
   2   2p1/2 -1/2   1   5     -31.68904961       -45066.962     0.332
   2   2p3/2  1/2  -2   3     -31.26604919         8614.354     0.333
   2   2p1/2  1/2   1   3     -31.68907118        45069.137    -0.332
   2   2p3/2  3/2  -2   2     -31.26602720        25846.475     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37061930       -21222.704    -1.000
   2   3s1/2  1/2  -1   3      -3.37038073        21222.619     1.000
                                                     -0.085     0.000

   2   3p3/2 -3/2  -2  14      -1.63859608        -2966.705    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851758         -992.991    -0.329
   2   3p1/2 -1/2   1   5      -1.68654247        -5183.573     0.329
   2   3p3/2  1/2  -2   3      -1.63843935          984.862     0.338
   2   3p1/2  1/2   1   3      -1.68662085         5191.723    -0.337
   2   3p3/2  3/2  -2   3      -1.63836136         2966.682     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.362
                                      (S)             0.365
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000166

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03153058     -2023733.282    -0.991
   3   1s1/2  1/2  -1   2    -392.03152678      2023733.349     0.991
                                                      0.067    -0.000

   3   2s1/2 -1/2  -1   7     -42.98712783      -180156.649    -0.998
   3   2s1/2  1/2  -1   3     -42.98664588       180159.295     0.998
                                                      2.646    -0.000

   3   2p3/2 -3/2  -2   9     -35.59114088       -30275.880    -0.998
   3   2p3/2 -1/2  -2   3     -35.59101419       -10098.216    -0.332
   3   2p1/2 -1/2   1   5     -36.11118133       -53007.534     0.331
   3   2p3/2  1/2  -2   3     -35.59088756        10085.866     0.333
   3   2p1/2  1/2   1   3     -36.11130533        53019.430    -0.332
   3   2p3/2  3/2  -2   3     -35.59076099        30276.328     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93428252       -25389.074    -1.000
   3   3s1/2  1/2  -1   3      -3.93302990        25388.249     1.000
                                                     -0.825     0.000

   3   3p3/2 -3/2  -2  14      -2.01665457        -3599.477    -1.000
   3   3p3/2 -1/2  -2   4      -2.01624050        -1220.567    -0.315
   3   3p1/2 -1/2   1   5      -2.07727463        -6301.508     0.315
   3   3p3/2  1/2  -2   3      -2.01583199         1180.194     0.351
   3   3p1/2  1/2   1   3      -2.07768437         6342.071    -0.351
   3   3p3/2  3/2  -2   3      -2.01542882         3599.283     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.878
                                      (S)             1.888
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000366

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20472351     -2312159.417    -0.990
   4   1s1/2  1/2  -1   2    -430.20471388      2312159.615     0.990
                                                      0.197    -0.000

   4   2s1/2 -1/2  -1   7     -48.05065428      -209105.835    -0.998
   4   2s1/2  1/2  -1   3     -48.04948439       209112.331     0.998
                                                      6.496    -0.000

   4   2p3/2 -3/2  -2   9     -40.10515598       -35185.970    -0.998
   4   2p3/2 -1/2  -2   3     -40.10484977       -11743.113    -0.331
   4   2p1/2 -1/2   1   5     -40.73814024       -61869.355     0.330
   4   2p3/2  1/2  -2   3     -40.10454385        11714.626     0.334
   4   2p1/2  1/2   1   3     -40.73843942        61896.729    -0.333
   4   2p3/2  3/2  -2   3     -40.10423823        35187.067     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49098486       -29941.465    -1.000
   4   3s1/2  1/2  -1   3      -4.48823468        29938.667     1.000
                                                     -2.798     0.000

   4   3p3/2 -3/2  -2  14      -2.38393626        -4284.780    -1.000
   4   3p3/2 -1/2  -2   4      -2.38302386        -1472.343    -0.302
   4   3p1/2 -1/2   1   5      -2.45888155        -7517.913     0.301
   4   3p3/2  1/2  -2   4      -2.38213297         1388.251     0.364
   4   3p1/2  1/2   1   4      -2.45977646         7602.634    -0.363
   4   3p3/2  3/2  -2   3      -2.38126216         4284.149     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.878
                                      (S)             3.895
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000320

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084709      -345275.135    -0.997
   5   1s1/2  1/2  -1   2    -109.41084985       345275.142     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831089       -23350.202    -1.000
   5   2s1/2  1/2  -1   2      -6.76831244        23350.211     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924220        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924269        -1182.293    -0.333
   5   2p1/2 -1/2   1   6      -4.01159627        -6010.496     0.333
   5   2p3/2  1/2  -2   3      -3.97924319         1182.384     0.333
   5   2p1/2  1/2   1   3      -4.01159576         6010.403    -0.333
   5   2p3/2  3/2  -2   2      -3.97924369         3547.015     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64715090     -1761353.783    -0.992
   6   1s1/2  1/2  -1   2    -355.64714641      1761353.804     0.992
                                                      0.020    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981071      -154128.729    -0.999
   6   2s1/2  1/2  -1   2     -38.15979726       154128.781     0.999
                                                      0.052    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244492       -25845.898    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244075        -8615.515    -0.333
   6   2p1/2 -1/2   1   5     -31.71542613       -45066.883     0.332
   6   2p3/2  1/2  -2   3     -31.29243658         8615.087     0.333
   6   2p1/2  1/2   1   3     -31.71543026        45067.303    -0.332
   6   2p3/2  3/2  -2   2     -31.29243241        25845.906     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108755       -21256.167    -1.000
   6   3s1/2  1/2  -1   3      -3.39104325        21256.198     1.000
                                                      0.032    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732236        -2974.428    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730659         -992.296    -0.332
   6   3p1/2 -1/2   1   5      -1.70555151        -5200.060     0.332
   6   3p3/2  1/2  -2   3      -1.65729083          990.662     0.334
   6   3p1/2  1/2   1   3      -1.70556720         5201.680    -0.334
   6   3p3/2  3/2  -2   3      -1.65727508         2974.441     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.103
                                      (S)             0.104
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000090

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466223     -2023733.594    -0.991
   7   1s1/2  1/2  -1   2    -392.05465942      2023733.583     0.991
                                                     -0.011     0.000

   7   2s1/2 -1/2  -1   7     -43.01050508      -180158.596    -0.998
   7   2s1/2  1/2  -1   3     -43.01069431       180157.537     0.998
                                                     -1.059     0.000

   7   2p3/2 -3/2  -2   9     -35.61451624       -30276.066    -0.998
   7   2p3/2 -1/2  -2   3     -35.61456538       -10089.597    -0.333
   7   2p1/2 -1/2   1   5     -36.13490348       -53015.555     0.332
   7   2p3/2  1/2  -2   3     -35.61461453        10094.389     0.332
   7   2p1/2  1/2   1   3     -36.13485539        53010.944    -0.332
   7   2p3/2  3/2  -2   2     -35.61466369        30275.886     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95317048       -25413.749    -1.000
   7   3s1/2  1/2  -1   3      -3.95365647        25414.117     1.000
                                                      0.367    -0.000

   7   3p3/2 -3/2  -2  14      -2.03435202        -3605.495    -1.000
   7   3p3/2 -1/2  -2   4      -2.03450879        -1194.152    -0.340
   7   3p1/2 -1/2   1   5      -2.09622715        -6340.593     0.340
   7   3p3/2  1/2  -2   3      -2.03466637         1209.716     0.326
   7   3p1/2  1/2   1   3      -2.09606901         6324.938    -0.326
   7   3p3/2  3/2  -2   3      -2.03482476         3605.586     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.700
                                      (S)            -0.703
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000094

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21954700     -2312162.411    -0.990
   8   1s1/2  1/2  -1   2    -430.21955978      2312161.982     0.990
                                                     -0.429     0.000

   8   2s1/2 -1/2  -1   7     -48.06268151      -209117.665    -0.998
   8   2s1/2  1/2  -1   3     -48.06531833       209102.984     0.998
                                                    -14.681     0.000

   8   2p3/2 -3/2  -2   9     -40.11765900       -35188.071    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834602       -11697.042    -0.335
   8   2p1/2 -1/2   1   5     -40.75262880       -61914.267     0.334
   8   2p3/2  1/2  -2   3     -40.11903450        11761.153     0.330
   8   2p1/2  1/2   1   3     -40.75195556        61852.673    -0.329
   8   2p3/2  3/2  -2   3     -40.11972444        35185.591     0.998
                                                      0.038     0.000

   8   3s1/2 -1/2  -1  11      -4.49890986       -29949.938    -1.000
   8   3s1/2  1/2  -1   3      -4.50509210        29956.333     1.000
                                                      6.395    -0.000

   8   3p3/2 -3/2  -2  14      -2.39131574        -4287.236    -1.000
   8   3p3/2 -1/2  -2   4      -2.39321619        -1345.458    -0.400
   8   3p1/2 -1/2   1   5      -2.47221299        -7652.903     0.400
   8   3p3/2  1/2  -2   4      -2.39521325         1534.723     0.261
   8   3p1/2  1/2   1   4      -2.47020671         7462.192    -0.261
   8   3p3/2  3/2  -2   3      -2.39732332         4288.682     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.678
                                      (S)            -8.716
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000585


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324735831
                  INT       -0.0324735831     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000660112
                  INT       -0.0000660112     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000016624
                  INT        0.0000016624     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240767273
                  INT       -0.0240767273     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002058868
                  INT       -0.0002058868     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000393028
                  INT       -0.0000393028     RAT   1.0000000000
 IT   3  charge   DNS        0.0010779192
                  INT        0.0010779192     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013404045
                  INT       -0.0013404045     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000259140
                  INT        0.0000259140     RAT   1.0000000000
 IT   4  charge   DNS        0.0152121036
                  INT        0.0152121036     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014791667
                  INT       -0.0014791667     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000044182
                  INT       -0.0000044182     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305869
                  INT       -0.0329305869     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000762217
                  INT       -0.0000762217     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000120
                  INT        0.0000000120     RAT   0.9999999985
 IT   6  charge   DNS       -0.0499935142
                  INT       -0.0499935142     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003363619
                  INT       -0.0003363619     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000072929
                  INT        0.0000072929     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436051915
                  INT       -0.0436051915     RAT   1.0000000000
 IT   7  spin     DNS        0.0000209603
                  INT        0.0000209603     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000282033
                  INT       -0.0000282033     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277246736
                  INT       -0.0277246736     RAT   1.0000000000
 IT   8  spin     DNS        0.0022582563
                  INT        0.0022582563     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001394827
                  INT       -0.0001394827     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999994528
 <SCF>:     TOTDOSEF    30.2895245557  TOTDOSEFX   30.2895245557

 <CHRDNS>:  TOTNOS       8.9999994528  DQ          -0.0000005472
 <CHRDNS>:  TOTDOS      30.2895245557  TOTDOSX     30.2895245557


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000055 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69920782


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.68 s      0.00
  p    1.5607   1.5347    0.0056  -0.0004   0.00021 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0113   0.0003  -0.00057 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0024   0.0003  -0.00013  0.00000   -0.00
 sum   3.5362   2.9680    0.0198  -0.0000  -0.00049 -0.00001    -0.69 v+c   -0.69
 E_band         1.28632743 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.93 s      0.36
  p    2.6624   0.6619   -0.0085  -0.0002   0.00006 -0.00002    -0.02 ns    -0.00
  d   17.3171   2.6044   -0.2605  -0.0038   0.01231 -0.00015    -0.02 cor    0.36
  f    0.3788   0.0666    0.0023   0.0002  -0.00009  0.00001   -0.00
 sum  20.5240   3.8965   -0.2665  -0.0040   0.01227 -0.00016    -0.97 v+c   -0.61
 E_band         2.21885387 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0004  -0.00000  0.00000    -2.01 s      1.89
  p    2.4762   0.7278   -0.0047  -0.0005   0.00010 -0.00001    -0.01 ns    -0.01
  d   17.7920   3.5920   -0.1383  -0.0192   0.00466  0.00028     0.14 cor    1.88
  f    0.3654   0.0633    0.0023   0.0002  -0.00010  0.00001   -0.00
 sum  20.7941   4.9896   -0.1404  -0.0199   0.00466  0.00027    -1.88 v+c    0.00
 E_band         2.86840623 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0004  -0.0005  -0.00000  0.00000    -3.18 s      3.90
  p    2.4092   0.7692   -0.0029  -0.0008   0.00011 -0.00001    -0.00 ns    -0.02
  d   16.2509   4.5988    0.0989  -0.0385  -0.00865  0.00034     0.29 cor    3.88
  f    0.3523   0.0605    0.0022   0.0002  -0.00010  0.00001   -0.00
 sum  19.1724   6.0683    0.0987  -0.0397  -0.00864  0.00033    -2.89 v+c    0.98
 E_band         3.50216088 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0024   0.0001  -0.00000 -0.00000     0.49 s      0.02
  p    1.4921   1.5392    0.0060  -0.0001  -0.00011  0.00000     0.00 ns    -0.00
  d    1.9191   0.3695   -0.0050  -0.0006   0.00043 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum   3.9893   3.0118    0.0027  -0.0008   0.00035  0.00000     0.50 v+c    0.52
 E_band         1.26496831 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0021  -0.0001  -0.00000  0.00000    -0.25 s      0.10
  p    2.0718   0.7246    0.0029  -0.0005  -0.00014  0.00001     0.01 ns    -0.00
  d   11.9316   2.5905    0.0938  -0.0010  -0.00428  0.00004     0.01 cor    0.10
  f    0.3699   0.0687   -0.0006  -0.0002   0.00003 -0.00000    0.00
 sum  14.5900   3.9358    0.0982  -0.0018  -0.00438  0.00005    -0.22 v+c   -0.12
 E_band         2.16198182 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0021   0.0000  -0.00000 -0.00000     0.37 s     -0.70
  p    1.9748   0.7830    0.0035  -0.0004  -0.00014  0.00000     0.01 ns     0.00
  d   16.7930   3.5852    0.1710   0.0072  -0.00545 -0.00020    -0.08 cor   -0.70
  f    0.3550   0.0657   -0.0007  -0.0002   0.00003 -0.00000    0.00
 sum  19.3419   5.0266    0.1760   0.0067  -0.00556 -0.00020     0.30 v+c   -0.40
 E_band         2.80459987 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0021   0.0008  -0.00000 -0.00000     5.00 s     -8.72
  p    1.9598   0.8148    0.0023   0.0008  -0.00011 -0.00001    -0.02 ns     0.04
  d   21.2703   4.6079    0.2077   0.0865   0.02903 -0.00121    -0.83 cor   -8.68
  f    0.3409   0.0627   -0.0005  -0.0002   0.00003 -0.00000    0.00
 sum  23.7959   6.1069    0.2115   0.0880   0.02895 -0.00122     4.16 v+c   -4.52
 E_band         3.45563988 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2895   9.0000             0.0062           -0.00019
 E_band         4.88407105 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968046225485153     
 <SCF>:   QEL    21.896539412638269     
 <SCF>:   QEL    22.989640236041712     
 <SCF>:   QEL    24.068278374144626     
 <SCF>:   QEL    13.011775039164133     
 <SCF>:   QEL    21.935755260788710     
 <SCF>:   QEL    23.026563507449318     
 <SCF>:   QEL    24.106854203463918     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195   0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01178   0.01178  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10685   0.10685  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211411

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.0605D-05     B =  4.7849D-06
     rms-error for type  2:  V =  1.3588D-05     B =  3.3100D-06
     rms-error for type  3:  V =  1.1511D-05     B =  4.2000D-05
     rms-error for type  4:  V =  1.5990D-05     B =  6.0367D-05
     rms-error for type  5:  V =  1.3389D-05     B =  9.1502D-06
     rms-error for type  6:  V =  7.0936D-06     B =  1.5142D-05
     rms-error for type  7:  V =  2.5663D-06     B =  2.2688D-05
     rms-error for type  8:  V =  7.8586D-06     B =  1.1418D-04
     iter.  93     average:  V =  1.5990D-05     B =  1.1418D-04

     execution time for last iteration        13.814 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  93 ERR 0.160E-04 0.114E-03 EF  0.69921  0.00000 D  30.290 M   0.0062  -0.0002
     ETOT      -3090.30211411    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388226     2     2    core     -
          Al     1  13   2  s  1/2      -6.751617     2     4    core     -
          Al     1  13   2  p  1/2      -3.994703
          Al     1  13   2  p  3/2      -3.962379     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622570     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133212     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689058
          Ti     2  22   2  p  3/2     -31.266057     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686581
          Ti     2  22   3  p  3/2      -1.638479     6    18    core     -

          V      3  23   1  s  1/2    -392.031523     2     2    core     -
          V      3  23   2  s  1/2     -42.986885     2     4    core     -
          V      3  23   2  p  1/2     -36.111241
          V      3  23   2  p  3/2     -35.590948     6    10    core     -
          V      3  23   3  s  1/2      -3.933656     2    12    core     -
          V      3  23   3  p  1/2      -2.077474
          V      3  23   3  p  3/2      -2.016042     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204710     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050066     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738286
          Cr     4  24   2  p  3/2     -40.104693     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489610     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459308
          Cr     4  24   3  p  3/2      -2.382599     6    18    core     -

          Al     5  13   1  s  1/2    -109.410849     2     2    core     -
          Al     5  13   2  s  1/2      -6.768312     2     4    core     -
          Al     5  13   2  p  1/2      -4.011596
          Al     5  13   2  p  3/2      -3.979243     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647146     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159803     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715427
          Ti     6  22   2  p  3/2     -31.292438     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391065     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705559
          Ti     6  22   3  p  3/2      -1.657299     6    18    core     -

          V      7  23   1  s  1/2    -392.054658     2     2    core     -
          V      7  23   2  s  1/2     -43.010599     2     4    core     -
          V      7  23   2  p  1/2     -36.134878
          V      7  23   2  p  3/2     -35.614589     6    10    core     -
          V      7  23   3  s  1/2      -3.953414     2    12    core     -
          V      7  23   3  p  1/2      -2.096147
          V      7  23   3  p  3/2      -2.034588     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219546     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063998     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752288
          Cr     8  24   2  p  3/2     -40.118689     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502001     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471105
          Cr     8  24   3  p  3/2      -2.394320     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823036      -345271.648    -0.997
   1   1s1/2  1/2  -1   2    -109.38822230       345271.654     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162194       -23337.711    -1.000
   1   2s1/2  1/2  -1   3      -6.75161300        23337.708     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238423        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238072        -1181.663    -0.333
   1   2p1/2 -1/2   1   5      -3.99470095        -6005.113     0.333
   1   2p3/2  1/2  -2   3      -3.96237721         1181.020     0.333
   1   2p1/2  1/2   1   3      -3.99470446         6005.756    -0.333
   1   2p3/2  3/2  -2   2      -3.96237370         3544.024     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    -355.62257113     -1761355.432    -0.992
   2   1s1/2  1/2  -1   2    -355.62256892      1761355.441     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13325307      -154129.591    -0.999
   2   2s1/2  1/2  -1   3     -38.13317071       154130.030     0.999
                                                      0.440    -0.000

   2   2p3/2 -3/2  -2  10     -31.26609033       -25846.399    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606840        -8616.602    -0.333
   2   2p1/2 -1/2   1   5     -31.68904686       -45066.961     0.332
   2   2p3/2  1/2  -2   3     -31.26604646         8614.356     0.333
   2   2p1/2  1/2   1   3     -31.68906838        45069.131    -0.332
   2   2p3/2  3/2  -2   2     -31.26602453        25846.473     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37061897       -21222.701    -1.000
   2   3s1/2  1/2  -1   3      -3.37038095        21222.617     1.000
                                                     -0.084     0.000

   2   3p3/2 -3/2  -2  14      -1.63859577        -2966.704    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851746         -992.982    -0.329
   2   3p1/2 -1/2   1   5      -1.68654251        -5183.581     0.329
   2   3p3/2  1/2  -2   3      -1.63843940          984.871     0.338
   2   3p1/2  1/2   1   3      -1.68662072         5191.713    -0.337
   2   3p3/2  3/2  -2   3      -1.63836159         2966.682     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.361
                                      (S)             0.364
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000165

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152471     -2023733.276    -0.991
   3   1s1/2  1/2  -1   2    -392.03152092      2023733.344     0.991
                                                      0.067    -0.000

   3   2s1/2 -1/2  -1   7     -42.98712435      -180156.650    -0.998
   3   2s1/2  1/2  -1   3     -42.98664531       180159.279     0.998
                                                      2.629    -0.000

   3   2p3/2 -3/2  -2   9     -35.59113728       -30275.880    -0.998
   3   2p3/2 -1/2  -2   3     -35.59101135       -10098.178    -0.332
   3   2p1/2 -1/2   1   5     -36.11117921       -53007.567     0.331
   3   2p3/2  1/2  -2   3     -35.59088548        10085.903     0.333
   3   2p1/2  1/2   1   3     -36.11130247        53019.391    -0.332
   3   2p3/2  3/2  -2   3     -35.59075968        30276.325     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93427882       -25389.070    -1.000
   3   3s1/2  1/2  -1   3      -3.93303376        25388.250     1.000
                                                     -0.820     0.000

   3   3p3/2 -3/2  -2  14      -2.01665096        -3599.476    -1.000
   3   3p3/2 -1/2  -2   4      -2.01623942        -1220.438    -0.315
   3   3p1/2 -1/2   1   5      -2.07727587        -6301.637     0.315
   3   3p3/2  1/2  -2   3      -2.01583337         1180.308     0.351
   3   3p1/2  1/2   1   3      -2.07768314         6341.955    -0.351
   3   3p3/2  3/2  -2   3      -2.01543259         3599.283     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.866
                                      (S)             1.877
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000364

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471438     -2312159.409    -0.990
   4   1s1/2  1/2  -1   2    -430.20470478      2312159.605     0.990
                                                      0.196    -0.000

   4   2s1/2 -1/2  -1   7     -48.05064839      -209105.839    -0.998
   4   2s1/2  1/2  -1   3     -48.04948403       209112.304     0.998
                                                      6.465    -0.000

   4   2p3/2 -3/2  -2   9     -40.10515001       -35185.970    -0.998
   4   2p3/2 -1/2  -2   3     -40.10484525       -11743.045    -0.331
   4   2p1/2 -1/2   1   5     -40.73813709       -61869.415     0.330
   4   2p3/2  1/2  -2   3     -40.10454078        11714.692     0.334
   4   2p1/2  1/2   1   3     -40.73843485        61896.660    -0.333
   4   2p3/2  3/2  -2   3     -40.10423660        35187.061     0.998
                                                     -0.016    -0.000

   4   3s1/2 -1/2  -1  11      -4.49097844       -29941.456    -1.000
   4   3s1/2  1/2  -1   3      -4.48824123        29938.672     1.000
                                                     -2.784     0.000

   4   3p3/2 -3/2  -2  14      -2.38393001        -4284.778    -1.000
   4   3p3/2 -1/2  -2   4      -2.38302200        -1472.124    -0.302
   4   3p1/2 -1/2   1   5      -2.45888350        -7518.132     0.302
   4   3p3/2  1/2  -2   4      -2.38213531         1388.430     0.364
   4   3p1/2  1/2   1   4      -2.45977420         7602.453    -0.363
   4   3p3/2  3/2  -2   3      -2.38126851         4284.150     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.860
                                      (S)             3.877
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000318

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084778      -345275.136    -0.997
   5   1s1/2  1/2  -1   2    -109.41085050       345275.143     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831112       -23350.202    -1.000
   5   2s1/2  1/2  -1   2      -6.76831264        23350.211     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924243        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924291        -1182.294    -0.333
   5   2p1/2 -1/2   1   6      -4.01159647        -6010.495     0.333
   5   2p3/2  1/2  -2   3      -3.97924340         1182.383     0.333
   5   2p1/2  1/2   1   3      -4.01159598         6010.404    -0.333
   5   2p3/2  3/2  -2   2      -3.97924388         3547.015     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714799     -1761353.781    -0.992
   6   1s1/2  1/2  -1   2    -355.64714351      1761353.801     0.992
                                                      0.020    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980990      -154128.725    -0.999
   6   2s1/2  1/2  -1   2     -38.15979642       154128.777     0.999
                                                      0.052    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244389       -25845.897    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243971        -8615.515    -0.333
   6   2p1/2 -1/2   1   5     -31.71542507       -45066.881     0.332
   6   2p3/2  1/2  -2   3     -31.29243554         8615.086     0.333
   6   2p1/2  1/2   1   3     -31.71542920        45067.302    -0.332
   6   2p3/2  3/2  -2   2     -31.29243136        25845.906     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108761       -21256.166    -1.000
   6   3s1/2  1/2  -1   3      -3.39104323        21256.198     1.000
                                                      0.031    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732241        -2974.428    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730662         -992.297    -0.332
   6   3p1/2 -1/2   1   5      -1.70555152        -5200.059     0.332
   6   3p3/2  1/2  -2   3      -1.65729084          990.661     0.334
   6   3p1/2  1/2   1   3      -1.70556723         5201.681    -0.334
   6   3p3/2  3/2  -2   3      -1.65727508         2974.441     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.103
                                      (S)             0.104
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000090

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465894     -2023733.590    -0.991
   7   1s1/2  1/2  -1   2    -392.05465614      2023733.579     0.991
                                                     -0.011     0.000

   7   2s1/2 -1/2  -1   7     -43.01050502      -180158.587    -0.998
   7   2s1/2  1/2  -1   3     -43.01069259       180157.537     0.998
                                                     -1.050     0.000

   7   2p3/2 -3/2  -2   9     -35.61451574       -30276.064    -0.998
   7   2p3/2 -1/2  -2   3     -35.61456445       -10089.617    -0.333
   7   2p1/2 -1/2   1   5     -36.13490210       -53015.533     0.332
   7   2p3/2  1/2  -2   3     -35.61461316        10094.368     0.332
   7   2p1/2  1/2   1   3     -36.13485444        53010.963    -0.332
   7   2p3/2  3/2  -2   2     -35.61466189        30275.886     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95317270       -25413.750    -1.000
   7   3s1/2  1/2  -1   3      -3.95365439        25414.114     1.000
                                                      0.364    -0.000

   7   3p3/2 -3/2  -2  14      -2.03435418        -3605.495    -1.000
   7   3p3/2 -1/2  -2   4      -2.03450957        -1194.219    -0.340
   7   3p1/2 -1/2   1   5      -2.09622650        -6340.524     0.340
   7   3p3/2  1/2  -2   3      -2.03466575         1209.645     0.326
   7   3p1/2  1/2   1   3      -2.09606976         6325.009    -0.326
   7   3p3/2  3/2  -2   3      -2.03482273         3605.585     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.694
                                      (S)            -0.697
  *********************************************************


          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    -430.21953913     -2312162.402    -0.990
   8   1s1/2  1/2  -1   2    -430.21955187      2312161.974     0.990
                                                     -0.428     0.000

   8   2s1/2 -1/2  -1   7     -48.06268356      -209117.631    -0.998
   8   2s1/2  1/2  -1   3     -48.06531179       209102.997     0.998
                                                    -14.634     0.000

   8   2p3/2 -3/2  -2   9     -40.11765950       -35188.064    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834429       -11697.145    -0.335
   8   2p1/2 -1/2   1   5     -40.75262477       -61914.163     0.334
   8   2p3/2  1/2  -2   3     -40.11903052        11761.046     0.330
   8   2p1/2  1/2   1   3     -40.75195373        61852.770    -0.329
   8   2p3/2  3/2  -2   3     -40.11971821        35185.593     0.998
                                                      0.037     0.000

   8   3s1/2 -1/2  -1  11      -4.49892021       -29949.948    -1.000
   8   3s1/2  1/2  -1   3      -4.50508227        29956.322     1.000
                                                      6.374    -0.000

   8   3p3/2 -3/2  -2  14      -2.39132577        -4287.238    -1.000
   8   3p3/2 -1/2  -2   4      -2.39322034        -1345.698    -0.400
   8   3p1/2 -1/2   1   5      -2.47220926        -7652.660     0.400
   8   3p3/2  1/2  -2   4      -2.39521091         1534.342     0.261
   8   3p1/2  1/2   1   4      -2.47020950         7462.575    -0.261
   8   3p3/2  3/2  -2   3      -2.39731372         4288.680     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.649
                                      (S)            -8.687
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000583


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324736333
                  INT       -0.0324736333     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000657980
                  INT       -0.0000657980     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000016567
                  INT        0.0000016567     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240763623
                  INT       -0.0240763623     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002053742
                  INT       -0.0002053742     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000391695
                  INT       -0.0000391695     RAT   1.0000000000
 IT   3  charge   DNS        0.0010779969
                  INT        0.0010779969     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013348572
                  INT       -0.0013348572     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000257727
                  INT        0.0000257727     RAT   1.0000000000
 IT   4  charge   DNS        0.0152121495
                  INT        0.0152121495     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014734569
                  INT       -0.0014734569     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000043998
                  INT       -0.0000043998     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305977
                  INT       -0.0329305977     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000759532
                  INT       -0.0000759532     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000115
                  INT        0.0000000115     RAT   0.9999999977
 IT   6  charge   DNS       -0.0499935384
                  INT       -0.0499935384     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003351942
                  INT       -0.0003351942     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000072440
                  INT        0.0000072440     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436053452
                  INT       -0.0436053452     RAT   1.0000000000
 IT   7  spin     DNS        0.0000200598
                  INT        0.0000200598     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000280767
                  INT       -0.0000280767     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277251611
                  INT       -0.0277251611     RAT   1.0000000000
 IT   8  spin     DNS        0.0022498827
                  INT        0.0022498827     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001390065
                  INT       -0.0001390065     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000031153
 <SCF>:     TOTDOSEF    30.2894817242  TOTDOSEFX   30.2894817242

 <CHRDNS>:  TOTNOS       9.0000031153  DQ           0.0000031153
 <CHRDNS>:  TOTDOS      30.2894817242  TOTDOSX     30.2894817242


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000312 els.
 E_F CORRECTION     -0.00000010
 NEW FERMI ENERGY    0.69920772


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.68 s      0.00
  p    1.5607   1.5347    0.0056  -0.0004   0.00021 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0113   0.0003  -0.00056 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0024   0.0003  -0.00013  0.00000   -0.00
 sum   3.5362   2.9680    0.0198  -0.0000  -0.00049 -0.00001    -0.69 v+c   -0.68
 E_band         1.28632735 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.93 s      0.36
  p    2.6624   0.6619   -0.0085  -0.0002   0.00006 -0.00002    -0.02 ns    -0.00
  d   17.3171   2.6044   -0.2595  -0.0038   0.01226 -0.00015    -0.02 cor    0.36
  f    0.3788   0.0666    0.0023   0.0002  -0.00009  0.00001   -0.00
 sum  20.5239   3.8965   -0.2655  -0.0040   0.01222 -0.00016    -0.97 v+c   -0.61
 E_band         2.21885399 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0004  -0.00000  0.00000    -2.00 s      1.88
  p    2.4762   0.7278   -0.0047  -0.0005   0.00010 -0.00001    -0.01 ns    -0.01
  d   17.7919   3.5920   -0.1379  -0.0191   0.00465  0.00027     0.14 cor    1.87
  f    0.3654   0.0633    0.0023   0.0002  -0.00010  0.00001   -0.00
 sum  20.7941   4.9896   -0.1400  -0.0198   0.00466  0.00027    -1.87 v+c   -0.00
 E_band         2.86840600 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0004  -0.0005  -0.00000  0.00000    -3.16 s      3.88
  p    2.4092   0.7692   -0.0029  -0.0008   0.00011 -0.00001    -0.00 ns    -0.02
  d   16.2508   4.5988    0.0985  -0.0384  -0.00861  0.00034     0.29 cor    3.86
  f    0.3523   0.0605    0.0022   0.0002  -0.00010  0.00001   -0.00
 sum  19.1724   6.0683    0.0982  -0.0395  -0.00859  0.00033    -2.88 v+c    0.98
 E_band         3.50216071 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0024   0.0001  -0.00000 -0.00000     0.49 s      0.02
  p    1.4921   1.5392    0.0060  -0.0001  -0.00011  0.00000     0.00 ns    -0.00
  d    1.9191   0.3695   -0.0050  -0.0006   0.00042 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum   3.9893   3.0118    0.0027  -0.0008   0.00035  0.00000     0.50 v+c    0.52
 E_band         1.26496795 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0021  -0.0001  -0.00000  0.00000    -0.25 s      0.10
  p    2.0718   0.7246    0.0028  -0.0005  -0.00014  0.00001     0.01 ns    -0.00
  d   11.9316   2.5905    0.0934  -0.0010  -0.00426  0.00004     0.01 cor    0.10
  f    0.3699   0.0687   -0.0006  -0.0002   0.00003 -0.00000    0.00
 sum  14.5900   3.9358    0.0977  -0.0018  -0.00437  0.00005    -0.22 v+c   -0.12
 E_band         2.16198118 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0021   0.0000  -0.00000 -0.00000     0.37 s     -0.70
  p    1.9748   0.7830    0.0034  -0.0004  -0.00014  0.00000     0.01 ns     0.00
  d   16.7929   3.5852    0.1703   0.0071  -0.00543 -0.00020    -0.08 cor   -0.69
  f    0.3550   0.0657   -0.0007  -0.0002   0.00003 -0.00000    0.00
 sum  19.3419   5.0266    0.1752   0.0066  -0.00554 -0.00019     0.30 v+c   -0.40
 E_band         2.80459901 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0021   0.0008  -0.00000 -0.00000     4.99 s     -8.69
  p    1.9598   0.8148    0.0022   0.0008  -0.00011 -0.00001    -0.02 ns     0.04
  d   21.2703   4.6079    0.2068   0.0862   0.02894 -0.00121    -0.83 cor   -8.65
  f    0.3409   0.0627   -0.0005  -0.0002   0.00003 -0.00000    0.00
 sum  23.7959   6.1069    0.2106   0.0877   0.02886 -0.00121     4.15 v+c   -4.50
 E_band         3.45563948 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2895   9.0000             0.0062           -0.00019
 E_band         4.88407031 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968047204068398     
 <SCF>:   QEL    21.896540073017849     
 <SCF>:   QEL    22.989640492431679     
 <SCF>:   QEL    24.068278321551979     
 <SCF>:   QEL    13.011774896857201     
 <SCF>:   QEL    21.935754899195793     
 <SCF>:   QEL    23.026563043412509     
 <SCF>:   QEL    24.106853221454205     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10685   0.10685   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211412

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  6.2757D-06     B =  4.6537D-06
     rms-error for type  2:  V =  9.3699D-06     B =  3.4231D-06
     rms-error for type  3:  V =  1.3281D-05     B =  3.7992D-05
     rms-error for type  4:  V =  7.4669D-06     B =  5.9493D-05
     rms-error for type  5:  V =  1.6022D-05     B =  8.6447D-06
     rms-error for type  6:  V =  4.0964D-06     B =  1.4540D-05
     rms-error for type  7:  V =  2.3163D-06     B =  2.1121D-05
     rms-error for type  8:  V =  8.5663D-06     B =  1.1443D-04
     iter.  94     average:  V =  1.6022D-05     B =  1.1443D-04

     execution time for last iteration        13.739 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  94 ERR 0.160E-04 0.114E-03 EF  0.69921 -0.00000 D  30.289 M   0.0062  -0.0002
     ETOT      -3090.30211412    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388226     2     2    core     -
          Al     1  13   2  s  1/2      -6.751618     2     4    core     -
          Al     1  13   2  p  1/2      -3.994703
          Al     1  13   2  p  3/2      -3.962379     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622569     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133211     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689057
          Ti     2  22   2  p  3/2     -31.266057     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686581
          Ti     2  22   3  p  3/2      -1.638479     6    18    core     -

          V      3  23   1  s  1/2    -392.031522     2     2    core     -
          V      3  23   2  s  1/2     -42.986885     2     4    core     -
          V      3  23   2  p  1/2     -36.111240
          V      3  23   2  p  3/2     -35.590948     6    10    core     -
          V      3  23   3  s  1/2      -3.933656     2    12    core     -
          V      3  23   3  p  1/2      -2.077474
          V      3  23   3  p  3/2      -2.016042     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204708     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050066     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738285
          Cr     4  24   2  p  3/2     -40.104693     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489610     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459308
          Cr     4  24   3  p  3/2      -2.382599     6    18    core     -

          Al     5  13   1  s  1/2    -109.410849     2     2    core     -
          Al     5  13   2  s  1/2      -6.768312     2     4    core     -
          Al     5  13   2  p  1/2      -4.011596
          Al     5  13   2  p  3/2      -3.979243     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647145     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159803     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715427
          Ti     6  22   2  p  3/2     -31.292438     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391066     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705559
          Ti     6  22   3  p  3/2      -1.657299     6    18    core     -

          V      7  23   1  s  1/2    -392.054657     2     2    core     -
          V      7  23   2  s  1/2     -43.010599     2     4    core     -
          V      7  23   2  p  1/2     -36.134878
          V      7  23   2  p  3/2     -35.614589     6    10    core     -
          V      7  23   3  s  1/2      -3.953414     2    12    core     -
          V      7  23   3  p  1/2      -2.096147
          V      7  23   3  p  3/2      -2.034589     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219544     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063998     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752287
          Cr     8  24   2  p  3/2     -40.118689     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502002     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471105
          Cr     8  24   3  p  3/2      -2.394320     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823037      -345271.648    -0.997
   1   1s1/2  1/2  -1   2    -109.38822233       345271.654     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162207       -23337.711    -1.000
   1   2s1/2  1/2  -1   3      -6.75161315        23337.708     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238434        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238084        -1181.663    -0.333
   1   2p1/2 -1/2   1   5      -3.99470107        -6005.114     0.333
   1   2p3/2  1/2  -2   3      -3.96237734         1181.020     0.333
   1   2p1/2  1/2   1   3      -3.99470458         6005.756    -0.333
   1   2p3/2  3/2  -2   2      -3.96237383         3544.024     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    -355.62256985     -1761355.431    -0.992
   2   1s1/2  1/2  -1   2    -355.62256765      1761355.440     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13325245      -154129.590    -0.999
   2   2s1/2  1/2  -1   3     -38.13317039       154130.028     0.999
                                                      0.438    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608966       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606780        -8616.597    -0.333
   2   2p1/2 -1/2   1   5     -31.68904634       -45066.965     0.332
   2   2p3/2  1/2  -2   3     -31.26604595         8614.360     0.333
   2   2p1/2  1/2   1   3     -31.68906778        45069.127    -0.332
   2   2p3/2  3/2  -2   2     -31.26602409        25846.473     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37061854       -21222.701    -1.000
   2   3s1/2  1/2  -1   3      -3.37038137        21222.617     1.000
                                                     -0.084     0.000

   2   3p3/2 -3/2  -2  14      -1.63859535        -2966.704    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851732         -992.967    -0.329
   2   3p1/2 -1/2   1   5      -1.68654264        -5183.596     0.329
   2   3p3/2  1/2  -2   3      -1.63843954          984.885     0.338
   2   3p1/2  1/2   1   3      -1.68662057         5191.698    -0.337
   2   3p3/2  3/2  -2   3      -1.63836200         2966.682     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.360
                                      (S)             0.363
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000165

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152361     -2023733.276    -0.991
   3   1s1/2  1/2  -1   2    -392.03151982      2023733.342     0.991
                                                      0.067    -0.000

   3   2s1/2 -1/2  -1   7     -42.98712215      -180156.659    -0.998
   3   2s1/2  1/2  -1   3     -42.98664691       180159.267     0.998
                                                      2.608    -0.000

   3   2p3/2 -3/2  -2   9     -35.59113539       -30275.881    -0.998
   3   2p3/2 -1/2  -2   3     -35.59101046       -10098.129    -0.332
   3   2p1/2 -1/2   1   5     -36.11117930       -53007.613     0.331
   3   2p3/2  1/2  -2   3     -35.59088559        10085.951     0.333
   3   2p1/2  1/2   1   3     -36.11130158        53019.344    -0.332
   3   2p3/2  3/2  -2   3     -35.59076078        30276.322     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93427399       -25389.066    -1.000
   3   3s1/2  1/2  -1   3      -3.93303881        25388.253     1.000
                                                     -0.813     0.000

   3   3p3/2 -3/2  -2  14      -2.01664624        -3599.475    -1.000
   3   3p3/2 -1/2  -2   4      -2.01623800        -1220.270    -0.316
   3   3p1/2 -1/2   1   5      -2.07727751        -6301.806     0.315
   3   3p3/2  1/2  -2   3      -2.01583517         1180.458     0.351
   3   3p1/2  1/2   1   3      -2.07768155         6341.805    -0.350
   3   3p3/2  3/2  -2   3      -2.01543753         3599.284     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.852
                                      (S)             1.862
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000361

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471264     -2312159.407    -0.990
   4   1s1/2  1/2  -1   2    -430.20470308      2312159.603     0.990
                                                      0.195    -0.000

   4   2s1/2 -1/2  -1   7     -48.05064477      -209105.854    -0.998
   4   2s1/2  1/2  -1   3     -48.04948662       209112.285     0.998
                                                      6.431    -0.000

   4   2p3/2 -3/2  -2   9     -40.10514693       -35185.972    -0.998
   4   2p3/2 -1/2  -2   3     -40.10484379       -11742.969    -0.331
   4   2p1/2 -1/2   1   5     -40.73813721       -61869.487     0.330
   4   2p3/2  1/2  -2   3     -40.10454094        11714.767     0.334
   4   2p1/2  1/2   1   3     -40.73843339        61896.587    -0.333
   4   2p3/2  3/2  -2   3     -40.10423837        35187.058     0.998
                                                     -0.016    -0.000

   4   3s1/2 -1/2  -1  11      -4.49097125       -29941.448    -1.000
   4   3s1/2  1/2  -1   3      -4.48824861        29938.679     1.000
                                                     -2.769     0.000

   4   3p3/2 -3/2  -2  14      -2.38392302        -4284.776    -1.000
   4   3p3/2 -1/2  -2   4      -2.38301995        -1471.879    -0.302
   4   3p1/2 -1/2   1   5      -2.45888573        -7518.379     0.302
   4   3p3/2  1/2  -2   4      -2.38213798         1388.630     0.363
   4   3p1/2  1/2   1   4      -2.45977170         7602.251    -0.363
   4   3p3/2  3/2  -2   3      -2.38127567         4284.152     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.839
                                      (S)             3.857
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000316

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084780      -345275.136    -0.997
   5   1s1/2  1/2  -1   2    -109.41085049       345275.143     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831111       -23350.202    -1.000
   5   2s1/2  1/2  -1   2      -6.76831260        23350.211     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924242        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924289        -1182.295    -0.333
   5   2p1/2 -1/2   1   6      -4.01159644        -6010.494     0.333
   5   2p3/2  1/2  -2   3      -3.97924336         1182.382     0.333
   5   2p1/2  1/2   1   3      -4.01159596         6010.405    -0.333
   5   2p3/2  3/2  -2   2      -3.97924384         3547.015     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714751     -1761353.780    -0.992
   6   1s1/2  1/2  -1   2    -355.64714307      1761353.800     0.992
                                                      0.020    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980989      -154128.724    -0.999
   6   2s1/2  1/2  -1   2     -38.15979629       154128.777     0.999
                                                      0.053    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244382       -25845.897    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243961        -8615.516    -0.333
   6   2p1/2 -1/2   1   5     -31.71542494       -45066.880     0.332
   6   2p3/2  1/2  -2   3     -31.29243541         8615.085     0.333
   6   2p1/2  1/2   1   3     -31.71542910        45067.303    -0.332
   6   2p3/2  3/2  -2   2     -31.29243121        25845.905     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108786       -21256.166    -1.000
   6   3s1/2  1/2  -1   3      -3.39104315        21256.198     1.000
                                                      0.031    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732265        -2974.428    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730675         -992.303    -0.332
   6   3p1/2 -1/2   1   5      -1.70555155        -5200.053     0.332
   6   3p3/2  1/2  -2   3      -1.65729087          990.656     0.334
   6   3p1/2  1/2   1   3      -1.70556736         5201.687    -0.334
   6   3p3/2  3/2  -2   3      -1.65727500         2974.441     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.103
                                      (S)             0.104
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000090

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465844     -2023733.589    -0.991
   7   1s1/2  1/2  -1   2    -392.05465565      2023733.579     0.991
                                                     -0.011     0.000

   7   2s1/2 -1/2  -1   7     -43.01050594      -180158.581    -0.998
   7   2s1/2  1/2  -1   3     -43.01069157       180157.542     0.998
                                                     -1.039     0.000

   7   2p3/2 -3/2  -2   9     -35.61451641       -30276.063    -0.998
   7   2p3/2 -1/2  -2   3     -35.61456461       -10089.642    -0.333
   7   2p1/2 -1/2   1   5     -36.13490176       -53015.509     0.332
   7   2p3/2  1/2  -2   3     -35.61461282        10094.343     0.332
   7   2p1/2  1/2   1   3     -36.13485459        53010.986    -0.332
   7   2p3/2  3/2  -2   2     -35.61466104        30275.886     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95317531       -25413.752    -1.000
   7   3s1/2  1/2  -1   3      -3.95365201        25414.113     1.000
                                                      0.360    -0.000

   7   3p3/2 -3/2  -2  14      -2.03435672        -3605.495    -1.000
   7   3p3/2 -1/2  -2   4      -2.03451050        -1194.297    -0.340
   7   3p1/2 -1/2   1   5      -2.09622577        -6340.446     0.340
   7   3p3/2  1/2  -2   3      -2.03466506         1209.564     0.326
   7   3p1/2  1/2   1   3      -2.09607066         6325.091    -0.326
   7   3p3/2  3/2  -2   3      -2.03482040         3605.585     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.686
                                      (S)            -0.690
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000092

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21953785     -2312162.399    -0.990
   8   1s1/2  1/2  -1   2    -430.21955054      2312161.973     0.990
                                                     -0.426     0.000

   8   2s1/2 -1/2  -1   7     -48.06268797      -209117.603    -0.998
   8   2s1/2  1/2  -1   3     -48.06530709       209103.020     0.998
                                                    -14.583     0.000

   8   2p3/2 -3/2  -2   9     -40.11766280       -35188.060    -0.998
   8   2p3/2 -1/2  -2   3     -40.11834521       -11697.254    -0.335
   8   2p1/2 -1/2   1   5     -40.75262332       -61914.057     0.334
   8   2p3/2  1/2  -2   3     -40.11902907        11760.934     0.330
   8   2p1/2  1/2   1   3     -40.75195460        61852.877    -0.329
   8   2p3/2  3/2  -2   3     -40.11971437        35185.597     0.998
                                                      0.037     0.000

   8   3s1/2 -1/2  -1  11      -4.49893117       -29949.959    -1.000
   8   3s1/2  1/2  -1   3      -4.50507187        29956.311     1.000
                                                      6.352    -0.000

   8   3p3/2 -3/2  -2  14      -2.39133640        -4287.241    -1.000
   8   3p3/2 -1/2  -2   4      -2.39322474        -1345.953    -0.400
   8   3p1/2 -1/2   1   5      -2.47220535        -7652.403     0.399
   8   3p3/2  1/2  -2   4      -2.39520846         1533.940     0.261
   8   3p1/2  1/2   1   4      -2.47021249         7462.980    -0.261
   8   3p3/2  3/2  -2   3      -2.39730360         4288.677     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.619
                                      (S)            -8.657
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000581


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324736453
                  INT       -0.0324736453     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000655764
                  INT       -0.0000655764     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000016507
                  INT        0.0000016507     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240761996
                  INT       -0.0240761996     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002047901
                  INT       -0.0002047901     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000390349
                  INT       -0.0000390349     RAT   1.0000000000
 IT   3  charge   DNS        0.0010780079
                  INT        0.0010780079     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013284978
                  INT       -0.0013284978     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000255968
                  INT        0.0000255968     RAT   1.0000000000
 IT   4  charge   DNS        0.0152122818
                  INT        0.0152122818     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014671908
                  INT       -0.0014671908     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000043838
                  INT       -0.0000043838     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305912
                  INT       -0.0329305912     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000756620
                  INT       -0.0000756620     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000116
                  INT        0.0000000116     RAT   0.9999999992
 IT   6  charge   DNS       -0.0499935179
                  INT       -0.0499935179     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003339346
                  INT       -0.0003339346     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000071846
                  INT        0.0000071846     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436054094
                  INT       -0.0436054094     RAT   1.0000000000
 IT   7  spin     DNS        0.0000189145
                  INT        0.0000189145     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000279394
                  INT       -0.0000279394     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277255479
                  INT       -0.0277255479     RAT   1.0000000000
 IT   8  spin     DNS        0.0022406861
                  INT        0.0022406861     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001384971
                  INT       -0.0001384971     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000020152
 <SCF>:     TOTDOSEF    30.2894910761  TOTDOSEFX   30.2894910761

 <CHRDNS>:  TOTNOS       9.0000020152  DQ           0.0000020152
 <CHRDNS>:  TOTDOS      30.2894910761  TOTDOSX     30.2894910761


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000202 els.
 E_F CORRECTION     -0.00000007
 NEW FERMI ENERGY    0.69920765


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.68 s      0.00
  p    1.5607   1.5347    0.0055  -0.0004   0.00020 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0112   0.0003  -0.00056 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0024   0.0003  -0.00013  0.00000   -0.00
 sum   3.5362   2.9680    0.0197  -0.0000  -0.00048 -0.00001    -0.68 v+c   -0.68
 E_band         1.28632715 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.93 s      0.36
  p    2.6624   0.6619   -0.0085  -0.0002   0.00006 -0.00002    -0.02 ns    -0.00
  d   17.3171   2.6044   -0.2584  -0.0038   0.01221 -0.00015    -0.02 cor    0.36
  f    0.3788   0.0666    0.0023   0.0002  -0.00009  0.00001   -0.00
 sum  20.5239   3.8965   -0.2644  -0.0039   0.01217 -0.00016    -0.97 v+c   -0.61
 E_band         2.21885386 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0004  -0.00000  0.00000    -1.98 s      1.86
  p    2.4762   0.7278   -0.0047  -0.0005   0.00010 -0.00001    -0.01 ns    -0.01
  d   17.7919   3.5920   -0.1374  -0.0190   0.00466  0.00027     0.14 cor    1.85
  f    0.3654   0.0633    0.0023   0.0002  -0.00010  0.00001   -0.00
 sum  20.7940   4.9896   -0.1396  -0.0197   0.00466  0.00026    -1.86 v+c   -0.00
 E_band         2.86840583 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0004  -0.0005  -0.00000  0.00000    -3.15 s      3.86
  p    2.4092   0.7692   -0.0029  -0.0008   0.00011 -0.00001    -0.00 ns    -0.02
  d   16.2508   4.5988    0.0979  -0.0382  -0.00855  0.00033     0.28 cor    3.84
  f    0.3523   0.0605    0.0022   0.0002  -0.00010  0.00000   -0.00
 sum  19.1724   6.0683    0.0976  -0.0393  -0.00854  0.00033    -2.87 v+c    0.97
 E_band         3.50216065 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0024   0.0001  -0.00000 -0.00000     0.49 s      0.02
  p    1.4921   1.5392    0.0060  -0.0001  -0.00011  0.00000     0.00 ns    -0.00
  d    1.9191   0.3695   -0.0050  -0.0006   0.00042 -0.00000     0.01 cor    0.02
  f    0.3389   0.0626   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum   3.9893   3.0118    0.0026  -0.0008   0.00035  0.00000     0.50 v+c    0.51
 E_band         1.26496766 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0021  -0.0001  -0.00000  0.00000    -0.25 s      0.10
  p    2.0718   0.7246    0.0028  -0.0005  -0.00013  0.00000     0.01 ns    -0.00
  d   11.9316   2.5905    0.0929  -0.0010  -0.00424  0.00004     0.01 cor    0.10
  f    0.3699   0.0687   -0.0006  -0.0002   0.00003 -0.00000    0.00
 sum  14.5900   3.9358    0.0971  -0.0018  -0.00435  0.00005    -0.22 v+c   -0.12
 E_band         2.16198096 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0021   0.0000  -0.00000 -0.00000     0.36 s     -0.69
  p    1.9748   0.7830    0.0034  -0.0004  -0.00014  0.00000     0.01 ns     0.00
  d   16.7929   3.5852    0.1693   0.0070  -0.00541 -0.00019    -0.08 cor   -0.69
  f    0.3550   0.0657   -0.0007  -0.0002   0.00003 -0.00000    0.00
 sum  19.3418   5.0266    0.1742   0.0065  -0.00551 -0.00019     0.29 v+c   -0.39
 E_band         2.80459864 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0021   0.0008  -0.00000 -0.00000     4.97 s     -8.66
  p    1.9598   0.8148    0.0022   0.0008  -0.00011 -0.00001    -0.02 ns     0.04
  d   21.2704   4.6079    0.2059   0.0859   0.02884 -0.00120    -0.82 cor   -8.62
  f    0.3409   0.0627   -0.0005  -0.0002   0.00003 -0.00000    0.00
 sum  23.7960   6.1069    0.2097   0.0874   0.02876 -0.00121     4.13 v+c   -4.49
 E_band         3.45563973 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2895   9.0000             0.0062           -0.00019
 E_band         4.88407000 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968047196818860     
 <SCF>:   QEL    21.896540081036754     
 <SCF>:   QEL    22.989640678562928     
 <SCF>:   QEL    24.068278302366220     
 <SCF>:   QEL    13.011774462311775     
 <SCF>:   QEL    21.935754907958415     
 <SCF>:   QEL    23.026562989860754     
 <SCF>:   QEL    24.106853274433846     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10685   0.10685  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211412

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  6.5331D-06     B =  4.4215D-06
     rms-error for type  2:  V =  9.5172D-06     B =  3.1692D-06
     rms-error for type  3:  V =  1.1304D-05     B =  3.2095D-05
     rms-error for type  4:  V =  5.8445D-06     B =  5.7476D-05
     rms-error for type  5:  V =  1.1795D-05     B =  8.0454D-06
     rms-error for type  6:  V =  3.0272D-06     B =  1.4783D-05
     rms-error for type  7:  V =  2.3834D-06     B =  1.9357D-05
     rms-error for type  8:  V =  9.3754D-06     B =  1.1627D-04
     iter.  95     average:  V =  1.1795D-05     B =  1.1627D-04

     execution time for last iteration        13.739 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  95 ERR 0.118E-04 0.116E-03 EF  0.69921 -0.00000 D  30.289 M   0.0062  -0.0002
     ETOT      -3090.30211412    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388227     2     2    core     -
          Al     1  13   2  s  1/2      -6.751618     2     4    core     -
          Al     1  13   2  p  1/2      -3.994703
          Al     1  13   2  p  3/2      -3.962380     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133210     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689055
          Ti     2  22   2  p  3/2     -31.266055     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686582
          Ti     2  22   3  p  3/2      -1.638479     6    18    core     -

          V      3  23   1  s  1/2    -392.031517     2     2    core     -
          V      3  23   2  s  1/2     -42.986883     2     4    core     -
          V      3  23   2  p  1/2     -36.111238
          V      3  23   2  p  3/2     -35.590946     6    10    core     -
          V      3  23   3  s  1/2      -3.933657     2    12    core     -
          V      3  23   3  p  1/2      -2.077475
          V      3  23   3  p  3/2      -2.016042     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204700     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050063     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738282
          Cr     4  24   2  p  3/2     -40.104690     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489610     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459309
          Cr     4  24   3  p  3/2      -2.382600     6    18    core     -

          Al     5  13   1  s  1/2    -109.410850     2     2    core     -
          Al     5  13   2  s  1/2      -6.768312     2     4    core     -
          Al     5  13   2  p  1/2      -4.011596
          Al     5  13   2  p  3/2      -3.979243     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647143     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159803     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715427
          Ti     6  22   2  p  3/2     -31.292437     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391066     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705560
          Ti     6  22   3  p  3/2      -1.657299     6    18    core     -

          V      7  23   1  s  1/2    -392.054655     2     2    core     -
          V      7  23   2  s  1/2     -43.010599     2     4    core     -
          V      7  23   2  p  1/2     -36.134878
          V      7  23   2  p  3/2     -35.614588     6    10    core     -
          V      7  23   3  s  1/2      -3.953414     2    12    core     -
          V      7  23   3  p  1/2      -2.096148
          V      7  23   3  p  3/2      -2.034589     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219536     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063995     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752285
          Cr     8  24   2  p  3/2     -40.118686     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502002     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471106
          Cr     8  24   3  p  3/2      -2.394321     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823095      -345271.649    -0.997
   1   1s1/2  1/2  -1   2    -109.38822294       345271.655     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162274       -23337.710    -1.000
   1   2s1/2  1/2  -1   3      -6.75161385        23337.707     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238497        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238148        -1181.662    -0.333
   1   2p1/2 -1/2   1   5      -3.99470173        -6005.115     0.333
   1   2p3/2  1/2  -2   3      -3.96237799         1181.021     0.333
   1   2p1/2  1/2   1   3      -3.99470522         6005.754    -0.333
   1   2p3/2  3/2  -2   2      -3.96237450         3544.024     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    -355.62256477     -1761355.426    -0.992
   2   1s1/2  1/2  -1   2    -355.62256259      1761355.435     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13325064      -154129.585    -0.999
   2   2s1/2  1/2  -1   3     -38.13316905       154130.020     0.999
                                                      0.435    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608751       -25846.397    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606578        -8616.590    -0.333
   2   2p1/2 -1/2   1   5     -31.68904441       -45066.969     0.332
   2   2p3/2  1/2  -2   3     -31.26604405         8614.366     0.333
   2   2p1/2  1/2   1   3     -31.68906573        45069.118    -0.332
   2   2p3/2  3/2  -2   2     -31.26602232        25846.471     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37061806       -21222.699    -1.000
   2   3s1/2  1/2  -1   3      -3.37038222        21222.616     1.000
                                                     -0.083     0.000

   2   3p3/2 -3/2  -2  14      -1.63859488        -2966.704    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851728         -992.944    -0.329
   2   3p1/2 -1/2   1   5      -1.68654303        -5183.619     0.329
   2   3p3/2  1/2  -2   3      -1.63843993          984.908     0.338
   2   3p1/2  1/2   1   3      -1.68662053         5191.676    -0.337
   2   3p3/2  3/2  -2   3      -1.63836283         2966.682     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.358
                                      (S)             0.361
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000164

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151849     -2023733.271    -0.991
   3   1s1/2  1/2  -1   2    -392.03151472      2023733.337     0.991
                                                      0.066    -0.000

   3   2s1/2 -1/2  -1   7     -42.98711752      -180156.670    -0.998
   3   2s1/2  1/2  -1   3     -42.98664852       180159.243     0.998
                                                      2.574    -0.000

   3   2p3/2 -3/2  -2   9     -35.59113102       -30275.882    -0.998
   3   2p3/2 -1/2  -2   3     -35.59100773       -10098.049    -0.332
   3   2p1/2 -1/2   1   5     -36.11117816       -53007.687     0.331
   3   2p3/2  1/2  -2   3     -35.59088450        10086.030     0.333
   3   2p1/2  1/2   1   3     -36.11129884        53019.264    -0.332
   3   2p3/2  3/2  -2   3     -35.59076132        30276.318     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93426621       -25389.060    -1.000
   3   3s1/2  1/2  -1   3      -3.93304725        25388.258     1.000
                                                     -0.802     0.000

   3   3p3/2 -3/2  -2  14      -2.01663862        -3599.473    -1.000
   3   3p3/2 -1/2  -2   4      -2.01623581        -1219.994    -0.316
   3   3p1/2 -1/2   1   5      -2.07728032        -6302.083     0.316
   3   3p3/2  1/2  -2   3      -2.01583825         1180.705     0.350
   3   3p1/2  1/2   1   3      -2.07767906         6341.557    -0.350
   3   3p3/2  3/2  -2   3      -2.01544576         3599.285     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.828
                                      (S)             1.838
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000357

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20470444     -2312159.400    -0.990
   4   1s1/2  1/2  -1   2    -430.20469496      2312159.593     0.990
                                                      0.193    -0.000

   4   2s1/2 -1/2  -1   7     -48.05063636      -209105.877    -0.998
   4   2s1/2  1/2  -1   3     -48.04949009       209112.241     0.998
                                                      6.364    -0.000

   4   2p3/2 -3/2  -2   9     -40.10513917       -35185.975    -0.998
   4   2p3/2 -1/2  -2   3     -40.10483915       -11742.823    -0.331
   4   2p1/2 -1/2   1   5     -40.73813557       -61869.622     0.330
   4   2p3/2  1/2  -2   3     -40.10453940        11714.910     0.334
   4   2p1/2  1/2   1   3     -40.73842872        61896.444    -0.333
   4   2p3/2  3/2  -2   3     -40.10423993        35187.050     0.998
                                                     -0.016    -0.000

   4   3s1/2 -1/2  -1  11      -4.49095760       -29941.432    -1.000
   4   3s1/2  1/2  -1   3      -4.48826284        29938.692     1.000
                                                     -2.740     0.000

   4   3p3/2 -3/2  -2  14      -2.38390973        -4284.773    -1.000
   4   3p3/2 -1/2  -2   4      -2.38301612        -1471.410    -0.302
   4   3p1/2 -1/2   1   5      -2.45889009        -7518.851     0.302
   4   3p3/2  1/2  -2   4      -2.38214315         1389.013     0.363
   4   3p1/2  1/2   1   4      -2.45976701         7601.864    -0.363
   4   3p3/2  3/2  -2   3      -2.38128947         4284.155     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:  0.00000313

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084853      -345275.137    -0.997
   5   1s1/2  1/2  -1   2    -109.41085115       345275.144     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831131       -23350.202    -1.000
   5   2s1/2  1/2  -1   2      -6.76831275        23350.210     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924262        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924307        -1182.297    -0.333
   5   2p1/2 -1/2   1   6      -4.01159659        -6010.492     0.333
   5   2p3/2  1/2  -2   3      -3.97924352         1182.380     0.333
   5   2p1/2  1/2   1   3      -4.01159614         6010.407    -0.333
   5   2p3/2  3/2  -2   2      -3.97924397         3547.015     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714540     -1761353.778    -0.992
   6   1s1/2  1/2  -1   2    -355.64714100      1761353.798     0.992
                                                      0.020    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980977      -154128.721    -0.999
   6   2s1/2  1/2  -1   2     -38.15979608       154128.775     0.999
                                                      0.054    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244348       -25845.896    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243926        -8615.517    -0.333
   6   2p1/2 -1/2   1   5     -31.71542455       -45066.878     0.332
   6   2p3/2  1/2  -2   3     -31.29243504         8615.084     0.333
   6   2p1/2  1/2   1   3     -31.71542873        45067.302    -0.332
   6   2p3/2  3/2  -2   2     -31.29243082        25845.905     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108831       -21256.167    -1.000
   6   3s1/2  1/2  -1   3      -3.39104339        21256.197     1.000
                                                      0.031    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732305        -2974.428    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730710         -992.306    -0.332
   6   3p1/2 -1/2   1   5      -1.70555184        -5200.050     0.332
   6   3p3/2  1/2  -2   3      -1.65729116          990.653     0.334
   6   3p1/2  1/2   1   3      -1.70556771         5201.690    -0.334
   6   3p3/2  3/2  -2   3      -1.65727524         2974.441     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.103
                                      (S)             0.104
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000089

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465600     -2023733.586    -0.991
   7   1s1/2  1/2  -1   2    -392.05465324      2023733.576     0.991
                                                     -0.011     0.000

   7   2s1/2 -1/2  -1   7     -43.01050752      -180158.568    -0.998
   7   2s1/2  1/2  -1   3     -43.01068964       180157.548     0.998
                                                     -1.020     0.000

   7   2p3/2 -3/2  -2   9     -35.61451736       -30276.060    -0.998
   7   2p3/2 -1/2  -2   3     -35.61456465       -10089.686    -0.333
   7   2p1/2 -1/2   1   5     -36.13490087       -53015.464     0.332
   7   2p3/2  1/2  -2   3     -35.61461194        10094.298     0.332
   7   2p1/2  1/2   1   3     -36.13485460        53011.028    -0.332
   7   2p3/2  3/2  -2   2     -35.61465924        30275.887     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95318025       -25413.756    -1.000
   7   3s1/2  1/2  -1   3      -3.95364787        25414.110     1.000
                                                      0.354    -0.000

   7   3p3/2 -3/2  -2  14      -2.03436151        -3605.496    -1.000
   7   3p3/2 -1/2  -2   4      -2.03451238        -1194.440    -0.340
   7   3p1/2 -1/2   1   5      -2.09622463        -6340.302     0.340
   7   3p3/2  1/2  -2   3      -2.03466398         1209.415     0.327
   7   3p1/2  1/2   1   3      -2.09607248         6325.241    -0.326
   7   3p3/2  3/2  -2   3      -2.03481635         3605.584     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.673
                                      (S)            -0.677
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000090

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21953010     -2312162.389    -0.990
   8   1s1/2  1/2  -1   2    -430.21954269      2312161.965     0.990
                                                     -0.423     0.000

   8   2s1/2 -1/2  -1   7     -48.06269532      -209117.540    -0.998
   8   2s1/2  1/2  -1   3     -48.06529567       209103.062     0.998
                                                    -14.479     0.000

   8   2p3/2 -3/2  -2   9     -40.11766747       -35188.048    -0.998
   8   2p3/2 -1/2  -2   3     -40.11834501       -11697.479    -0.335
   8   2p1/2 -1/2   1   5     -40.75261817       -61913.835     0.334
   8   2p3/2  1/2  -2   3     -40.11902396        11760.703     0.330
   8   2p1/2  1/2   1   3     -40.75195424        61853.094    -0.329
   8   2p3/2  3/2  -2   3     -40.11970434        35185.603     0.998
                                                      0.037     0.000

   8   3s1/2 -1/2  -1  11      -4.49895380       -29949.980    -1.000
   8   3s1/2  1/2  -1   3      -4.50505046        29956.288     1.000
                                                      6.307    -0.000

   8   3p3/2 -3/2  -2  14      -2.39135838        -4287.246    -1.000
   8   3p3/2 -1/2  -2   4      -2.39323387        -1346.479    -0.399
   8   3p1/2 -1/2   1   5      -2.47219733        -7651.872     0.399
   8   3p3/2  1/2  -2   4      -2.39520342         1533.111     0.262
   8   3p1/2  1/2   1   4      -2.47021868         7463.814    -0.262
   8   3p3/2  3/2  -2   3      -2.39728276         4288.672     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.557
                                      (S)            -8.594
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000577


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324737224
                  INT       -0.0324737224     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000651121
                  INT       -0.0000651121     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000016382
                  INT        0.0000016382     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240755310
                  INT       -0.0240755310     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002036337
                  INT       -0.0002036337     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000387466
                  INT       -0.0000387466     RAT   1.0000000000
 IT   3  charge   DNS        0.0010781240
                  INT        0.0010781240     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013165059
                  INT       -0.0013165059     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000252933
                  INT        0.0000252933     RAT   1.0000000000
 IT   4  charge   DNS        0.0152123846
                  INT        0.0152123846     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014548305
                  INT       -0.0014548305     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000043438
                  INT       -0.0000043438     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305998
                  INT       -0.0329305998     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000750787
                  INT       -0.0000750787     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000106
                  INT        0.0000000106     RAT   0.9999999927
 IT   6  charge   DNS       -0.0499935493
                  INT       -0.0499935493     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003313992
                  INT       -0.0003313992     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000070806
                  INT        0.0000070806     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436056739
                  INT       -0.0436056739     RAT   1.0000000000
 IT   7  spin     DNS        0.0000170374
                  INT        0.0000170374     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000276674
                  INT       -0.0000276674     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277264723
                  INT       -0.0277264723     RAT   1.0000000000
 IT   8  spin     DNS        0.0022225180
                  INT        0.0022225180     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001374599
                  INT       -0.0001374599     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000074625
 <SCF>:     TOTDOSEF    30.2894286193  TOTDOSEFX   30.2894286193

 <CHRDNS>:  TOTNOS       9.0000074625  DQ           0.0000074625
 <CHRDNS>:  TOTDOS      30.2894286193  TOTDOSX     30.2894286193


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000746 els.
 E_F CORRECTION     -0.00000025
 NEW FERMI ENERGY    0.69920741


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.67 s      0.00
  p    1.5607   1.5347    0.0055  -0.0004   0.00020 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0111   0.0003  -0.00056 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0024   0.0003  -0.00013  0.00000   -0.00
 sum   3.5362   2.9680    0.0195  -0.0000  -0.00048 -0.00001    -0.68 v+c   -0.68
 E_band         1.28632650 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.92 s      0.36
  p    2.6623   0.6619   -0.0085  -0.0002   0.00006 -0.00002    -0.02 ns    -0.00
  d   17.3170   2.6044   -0.2562  -0.0038   0.01211 -0.00015    -0.02 cor    0.36
  f    0.3788   0.0666    0.0023   0.0002  -0.00009  0.00001   -0.00
 sum  20.5238   3.8965   -0.2622  -0.0039   0.01207 -0.00016    -0.96 v+c   -0.60
 E_band         2.21885374 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0004  -0.00000  0.00000    -1.96 s      1.84
  p    2.4762   0.7278   -0.0047  -0.0005   0.00010 -0.00001    -0.01 ns    -0.01
  d   17.7918   3.5920   -0.1365  -0.0188   0.00465  0.00027     0.14 cor    1.83
  f    0.3654   0.0633    0.0023   0.0002  -0.00010  0.00001   -0.00
 sum  20.7939   4.9896   -0.1386  -0.0194   0.00465  0.00026    -1.84 v+c   -0.01
 E_band         2.86840495 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0004  -0.0005  -0.00000  0.00000    -3.12 s      3.82
  p    2.4092   0.7692   -0.0029  -0.0008   0.00011 -0.00001    -0.00 ns    -0.02
  d   16.2508   4.5988    0.0969  -0.0378  -0.00845  0.00033     0.28 cor    3.80
  f    0.3523   0.0605    0.0022   0.0002  -0.00010  0.00000   -0.00
 sum  19.1723   6.0683    0.0965  -0.0389  -0.00843  0.00033    -2.84 v+c    0.96
 E_band         3.50215951 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0024   0.0001  -0.00000 -0.00000     0.48 s      0.01
  p    1.4921   1.5392    0.0059  -0.0001  -0.00011  0.00000     0.00 ns    -0.00
  d    1.9191   0.3695   -0.0049  -0.0006   0.00041 -0.00000     0.01 cor    0.01
  f    0.3389   0.0626   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum   3.9893   3.0118    0.0026  -0.0008   0.00034  0.00000     0.49 v+c    0.51
 E_band         1.26496669 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0021  -0.0001  -0.00000  0.00000    -0.25 s      0.10
  p    2.0717   0.7246    0.0027  -0.0005  -0.00013  0.00000     0.01 ns    -0.00
  d   11.9315   2.5905    0.0919  -0.0010  -0.00421  0.00004     0.01 cor    0.10
  f    0.3699   0.0687   -0.0006  -0.0002   0.00003 -0.00000    0.00
 sum  14.5899   3.9358    0.0961  -0.0018  -0.00431  0.00004    -0.22 v+c   -0.12
 E_band         2.16198008 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0021   0.0000  -0.00000 -0.00000     0.35 s     -0.68
  p    1.9748   0.7830    0.0033  -0.0004  -0.00014  0.00000     0.01 ns     0.00
  d   16.7929   3.5852    0.1677   0.0069  -0.00536 -0.00019    -0.08 cor   -0.67
  f    0.3550   0.0657   -0.0007  -0.0002   0.00003 -0.00000    0.00
 sum  19.3418   5.0266    0.1724   0.0064  -0.00546 -0.00019     0.28 v+c   -0.39
 E_band         2.80459746 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0021   0.0008  -0.00000 -0.00000     4.93 s     -8.59
  p    1.9598   0.8148    0.0022   0.0008  -0.00011 -0.00001    -0.02 ns     0.04
  d   21.2706   4.6079    0.2041   0.0852   0.02863 -0.00119    -0.82 cor   -8.56
  f    0.3409   0.0627   -0.0005  -0.0002   0.00003 -0.00000    0.00
 sum  23.7962   6.1069    0.2078   0.0867   0.02855 -0.00120     4.10 v+c   -4.46
 E_band         3.45564009 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2894   9.0000             0.0062           -0.00019
 E_band         4.88406853 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968047461145870     
 <SCF>:   QEL    21.896540936593791     
 <SCF>:   QEL    22.989640903926229     
 <SCF>:   QEL    24.068277329981790     
 <SCF>:   QEL    13.011773284495554     
 <SCF>:   QEL    21.935754802121803     
 <SCF>:   QEL    23.026562887937505     
 <SCF>:   QEL    24.106854057255759     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10685   0.10685  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211413

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.0516D-05     B =  4.1603D-06
     rms-error for type  2:  V =  3.2205D-06     B =  3.4153D-06
     rms-error for type  3:  V =  7.2850D-06     B =  2.3970D-05
     rms-error for type  4:  V =  8.7943D-06     B =  5.5071D-05
     rms-error for type  5:  V =  7.0314D-06     B =  7.1539D-06
     rms-error for type  6:  V =  1.7271D-06     B =  1.4115D-05
     rms-error for type  7:  V =  1.7572D-06     B =  1.6073D-05
     rms-error for type  8:  V =  3.5574D-06     B =  1.1748D-04
     iter.  96     average:  V =  1.0516D-05     B =  1.1748D-04

     execution time for last iteration        13.806 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  96 ERR 0.105E-04 0.117E-03 EF  0.69921 -0.00000 D  30.289 M   0.0062  -0.0002
     ETOT      -3090.30211413    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388227     2     2    core     -
          Al     1  13   2  s  1/2      -6.751618     2     4    core     -
          Al     1  13   2  p  1/2      -3.994704
          Al     1  13   2  p  3/2      -3.962380     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622563     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133210     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689055
          Ti     2  22   2  p  3/2     -31.266055     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686582
          Ti     2  22   3  p  3/2      -1.638479     6    18    core     -

          V      3  23   1  s  1/2    -392.031515     2     2    core     -
          V      3  23   2  s  1/2     -42.986883     2     4    core     -
          V      3  23   2  p  1/2     -36.111238
          V      3  23   2  p  3/2     -35.590946     6    10    core     -
          V      3  23   3  s  1/2      -3.933657     2    12    core     -
          V      3  23   3  p  1/2      -2.077475
          V      3  23   3  p  3/2      -2.016042     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204698     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050063     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738281
          Cr     4  24   2  p  3/2     -40.104689     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489610     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459309
          Cr     4  24   3  p  3/2      -2.382600     6    18    core     -

          Al     5  13   1  s  1/2    -109.410850     2     2    core     -
          Al     5  13   2  s  1/2      -6.768312     2     4    core     -
          Al     5  13   2  p  1/2      -4.011596
          Al     5  13   2  p  3/2      -3.979243     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647143     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159803     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715427
          Ti     6  22   2  p  3/2     -31.292437     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391066     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705560
          Ti     6  22   3  p  3/2      -1.657299     6    18    core     -

          V      7  23   1  s  1/2    -392.054654     2     2    core     -
          V      7  23   2  s  1/2     -43.010599     2     4    core     -
          V      7  23   2  p  1/2     -36.134878
          V      7  23   2  p  3/2     -35.614588     6    10    core     -
          V      7  23   3  s  1/2      -3.953414     2    12    core     -
          V      7  23   3  p  1/2      -2.096148
          V      7  23   3  p  3/2      -2.034589     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219534     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063995     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752284
          Cr     8  24   2  p  3/2     -40.118685     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502002     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471106
          Cr     8  24   3  p  3/2      -2.394321     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823108      -345271.649    -0.997
   1   1s1/2  1/2  -1   2    -109.38822308       345271.655     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162283       -23337.710    -1.000
   1   2s1/2  1/2  -1   3      -6.75161395        23337.707     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238505        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238156        -1181.661    -0.333
   1   2p1/2 -1/2   1   5      -3.99470181        -6005.115     0.333
   1   2p3/2  1/2  -2   3      -3.96237807         1181.022     0.333
   1   2p1/2  1/2   1   3      -3.99470530         6005.754    -0.333
   1   2p3/2  3/2  -2   2      -3.96237458         3544.024     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    -355.62256363     -1761355.425    -0.992
   2   1s1/2  1/2  -1   2    -355.62256146      1761355.434     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13325031      -154129.584    -0.999
   2   2s1/2  1/2  -1   3     -38.13316878       154130.019     0.999
                                                      0.435    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608709       -25846.397    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606538        -8616.589    -0.333
   2   2p1/2 -1/2   1   5     -31.68904403       -45066.969     0.332
   2   2p3/2  1/2  -2   3     -31.26604367         8614.367     0.333
   2   2p1/2  1/2   1   3     -31.68906533        45069.117    -0.332
   2   2p3/2  3/2  -2   2     -31.26602196        25846.471     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37061806       -21222.699    -1.000
   2   3s1/2  1/2  -1   3      -3.37038239        21222.616     1.000
                                                     -0.083     0.000

   2   3p3/2 -3/2  -2  14      -1.63859488        -2966.704    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851733         -992.941    -0.329
   2   3p1/2 -1/2   1   5      -1.68654314        -5183.621     0.329
   2   3p3/2  1/2  -2   3      -1.63844004          984.910     0.338
   2   3p1/2  1/2   1   3      -1.68662058         5191.673    -0.337
   2   3p3/2  3/2  -2   3      -1.63836299         2966.682     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.358
                                      (S)             0.361
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000164

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151723     -2023733.270    -0.991
   3   1s1/2  1/2  -1   2    -392.03151347      2023733.336     0.991
                                                      0.066    -0.000

   3   2s1/2 -1/2  -1   7     -42.98711678      -180156.670    -0.998
   3   2s1/2  1/2  -1   3     -42.98664856       180159.240     0.998
                                                      2.570    -0.000

   3   2p3/2 -3/2  -2   9     -35.59113026       -30275.882    -0.998
   3   2p3/2 -1/2  -2   3     -35.59100718       -10098.039    -0.332
   3   2p1/2 -1/2   1   5     -36.11117780       -53007.696     0.331
   3   2p3/2  1/2  -2   3     -35.59088415        10086.040     0.333
   3   2p1/2  1/2   1   3     -36.11129828        53019.254    -0.332
   3   2p3/2  3/2  -2   3     -35.59076118        30276.317     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93426530       -25389.059    -1.000
   3   3s1/2  1/2  -1   3      -3.93304837        25388.258     1.000
                                                     -0.801     0.000

   3   3p3/2 -3/2  -2  14      -2.01663773        -3599.473    -1.000
   3   3p3/2 -1/2  -2   4      -2.01623560        -1219.959    -0.316
   3   3p1/2 -1/2   1   5      -2.07728074        -6302.118     0.316
   3   3p3/2  1/2  -2   3      -2.01583871         1180.735     0.350
   3   3p1/2  1/2   1   3      -2.07767882         6341.526    -0.350
   3   3p3/2  3/2  -2   3      -2.01544686         3599.285     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.825
                                      (S)             1.835
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000356

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20470232     -2312159.398    -0.990
   4   1s1/2  1/2  -1   2    -430.20469286      2312159.590     0.990
                                                      0.193    -0.000

   4   2s1/2 -1/2  -1   7     -48.05063459      -209105.880    -0.998
   4   2s1/2  1/2  -1   3     -48.04949063       209112.232     0.998
                                                      6.352    -0.000

   4   2p3/2 -3/2  -2   9     -40.10513748       -35185.976    -0.998
   4   2p3/2 -1/2  -2   3     -40.10483807       -11742.794    -0.331
   4   2p1/2 -1/2   1   5     -40.73813507       -61869.648     0.330
   4   2p3/2  1/2  -2   3     -40.10453892        11714.938     0.334
   4   2p1/2  1/2   1   3     -40.73842763        61896.416    -0.333
   4   2p3/2  3/2  -2   3     -40.10424006        35187.048     0.998
                                                     -0.016    -0.000

   4   3s1/2 -1/2  -1  11      -4.49095498       -29941.428    -1.000
   4   3s1/2  1/2  -1   3      -4.48826563        29938.694     1.000
                                                     -2.734     0.000

   4   3p3/2 -3/2  -2  14      -2.38390719        -4284.772    -1.000
   4   3p3/2 -1/2  -2   4      -2.38301540        -1471.319    -0.302
   4   3p1/2 -1/2   1   5      -2.45889097        -7518.942     0.302
   4   3p3/2  1/2  -2   4      -2.38214418         1389.088     0.363
   4   3p1/2  1/2   1   4      -2.45976613         7601.789    -0.363
   4   3p3/2  3/2  -2   3      -2.38129217         4284.156     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.793
                                      (S)             3.810
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000313

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084887      -345275.138    -0.997
   5   1s1/2  1/2  -1   2    -109.41085148       345275.144     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831143       -23350.202    -1.000
   5   2s1/2  1/2  -1   2      -6.76831286        23350.210     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924274        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924318        -1182.297    -0.333
   5   2p1/2 -1/2   1   6      -4.01159671        -6010.492     0.333
   5   2p3/2  1/2  -2   3      -3.97924363         1182.379     0.333
   5   2p1/2  1/2   1   3      -4.01159625         6010.408    -0.333
   5   2p3/2  3/2  -2   2      -3.97924408         3547.015     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714496     -1761353.777    -0.992
   6   1s1/2  1/2  -1   2    -355.64714057      1761353.797     0.992
                                                      0.020    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980983      -154128.721    -0.999
   6   2s1/2  1/2  -1   2     -38.15979618       154128.774     0.999
                                                      0.053    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244348       -25845.896    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243928        -8615.516    -0.333
   6   2p1/2 -1/2   1   5     -31.71542458       -45066.878     0.332
   6   2p3/2  1/2  -2   3     -31.29243507         8615.084     0.333
   6   2p1/2  1/2   1   3     -31.71542875        45067.301    -0.332
   6   2p3/2  3/2  -2   2     -31.29243086        25845.905     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108839       -21256.167    -1.000
   6   3s1/2  1/2  -1   3      -3.39104362        21256.197     1.000
                                                      0.031    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732312        -2974.428    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730722         -992.303    -0.332
   6   3p1/2 -1/2   1   5      -1.70555201        -5200.053     0.332
   6   3p3/2  1/2  -2   3      -1.65729133          990.655     0.334
   6   3p1/2  1/2   1   3      -1.70556783         5201.687    -0.334
   6   3p3/2  3/2  -2   3      -1.65727545         2974.441     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.103
                                      (S)             0.104
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000089

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465540     -2023733.585    -0.991
   7   1s1/2  1/2  -1   2    -392.05465264      2023733.575     0.991
                                                     -0.010     0.000

   7   2s1/2 -1/2  -1   7     -43.01050784      -180158.565    -0.998
   7   2s1/2  1/2  -1   3     -43.01068937       180157.549     0.998
                                                     -1.016     0.000

   7   2p3/2 -3/2  -2   9     -35.61451755       -30276.060    -0.998
   7   2p3/2 -1/2  -2   3     -35.61456468       -10089.694    -0.333
   7   2p1/2 -1/2   1   5     -36.13490075       -53015.456     0.332
   7   2p3/2  1/2  -2   3     -35.61461182        10094.290     0.332
   7   2p1/2  1/2   1   3     -36.13485463        53011.035    -0.332
   7   2p3/2  3/2  -2   2     -35.61465897        30275.887     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95318115       -25413.757    -1.000
   7   3s1/2  1/2  -1   3      -3.95364725        25414.109     1.000
                                                      0.353    -0.000

   7   3p3/2 -3/2  -2  14      -2.03436239        -3605.496    -1.000
   7   3p3/2 -1/2  -2   4      -2.03451276        -1194.464    -0.340
   7   3p1/2 -1/2   1   5      -2.09622451        -6340.278     0.340
   7   3p3/2  1/2  -2   3      -2.03466387         1209.390     0.327
   7   3p1/2  1/2   1   3      -2.09607285         6325.266    -0.326
   7   3p3/2  3/2  -2   3      -2.03481573         3605.584     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.671
                                      (S)            -0.674
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000090

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21952798     -2312162.386    -0.990
   8   1s1/2  1/2  -1   2    -430.21954055      2312161.963     0.990
                                                     -0.423     0.000

   8   2s1/2 -1/2  -1   7     -48.06269689      -209117.525    -0.998
   8   2s1/2  1/2  -1   3     -48.06529297       209103.071     0.998
                                                    -14.455     0.000

   8   2p3/2 -3/2  -2   9     -40.11766840       -35188.046    -0.998
   8   2p3/2 -1/2  -2   3     -40.11834483       -11697.531    -0.335
   8   2p1/2 -1/2   1   5     -40.75261687       -61913.784     0.334
   8   2p3/2  1/2  -2   3     -40.11902267        11760.651     0.330
   8   2p1/2  1/2   1   3     -40.75195403        61853.143    -0.329
   8   2p3/2  3/2  -2   3     -40.11970193        35185.604     0.998
                                                      0.037     0.000

   8   3s1/2 -1/2  -1  11      -4.49895897       -29949.985    -1.000
   8   3s1/2  1/2  -1   3      -4.50504560        29956.282     1.000
                                                      6.297    -0.000

   8   3p3/2 -3/2  -2  14      -2.39136340        -4287.247    -1.000
   8   3p3/2 -1/2  -2   4      -2.39323596        -1346.599    -0.399
   8   3p1/2 -1/2   1   5      -2.47219552        -7651.750     0.399
   8   3p3/2  1/2  -2   4      -2.39520229         1532.922     0.262
   8   3p1/2  1/2   1   4      -2.47022012         7464.004    -0.262
   8   3p3/2  3/2  -2   3      -2.39727803         4288.671     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.543
                                      (S)            -8.580
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000576


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324736909
                  INT       -0.0324736909     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000650041
                  INT       -0.0000650041     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000016353
                  INT        0.0000016353     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240756356
                  INT       -0.0240756356     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002033614
                  INT       -0.0002033614     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000386784
                  INT       -0.0000386784     RAT   1.0000000000
 IT   3  charge   DNS        0.0010780942
                  INT        0.0010780942     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013142268
                  INT       -0.0013142268     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000252480
                  INT        0.0000252480     RAT   1.0000000000
 IT   4  charge   DNS        0.0152125303
                  INT        0.0152125303     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014522582
                  INT       -0.0014522582     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000043320
                  INT       -0.0000043320     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305790
                  INT       -0.0329305790     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000749521
                  INT       -0.0000749521     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000101
                  INT        0.0000000101     RAT   0.9999999977
 IT   6  charge   DNS       -0.0499935050
                  INT       -0.0499935050     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003308491
                  INT       -0.0003308491     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000070651
                  INT        0.0000070651     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436056176
                  INT       -0.0436056176     RAT   1.0000000000
 IT   7  spin     DNS        0.0000168148
                  INT        0.0000168148     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000276102
                  INT       -0.0000276102     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277265088
                  INT       -0.0277265088     RAT   1.0000000000
 IT   8  spin     DNS        0.0022187080
                  INT        0.0022187080     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001372284
                  INT       -0.0001372284     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000026372
 <SCF>:     TOTDOSEF    30.2894850245  TOTDOSEFX   30.2894850245

 <CHRDNS>:  TOTNOS       9.0000026372  DQ           0.0000026372
 <CHRDNS>:  TOTDOS      30.2894850245  TOTDOSX     30.2894850245


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000264 els.
 E_F CORRECTION     -0.00000009
 NEW FERMI ENERGY    0.69920732


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.67 s      0.00
  p    1.5607   1.5347    0.0055  -0.0004   0.00020 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0111   0.0003  -0.00056 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0024   0.0003  -0.00013  0.00000   -0.00
 sum   3.5362   2.9680    0.0194  -0.0000  -0.00048 -0.00001    -0.68 v+c   -0.67
 E_band         1.28632621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.92 s      0.36
  p    2.6624   0.6619   -0.0085  -0.0002   0.00006 -0.00002    -0.02 ns    -0.00
  d   17.3170   2.6044   -0.2558  -0.0038   0.01209 -0.00015    -0.02 cor    0.36
  f    0.3788   0.0666    0.0023   0.0002  -0.00009  0.00001   -0.00
 sum  20.5238   3.8965   -0.2618  -0.0039   0.01205 -0.00016    -0.96 v+c   -0.60
 E_band         2.21885346 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0004  -0.00000  0.00000    -1.96 s      1.83
  p    2.4762   0.7278   -0.0047  -0.0005   0.00010 -0.00001    -0.01 ns    -0.01
  d   17.7919   3.5920   -0.1362  -0.0188   0.00464  0.00027     0.14 cor    1.82
  f    0.3654   0.0633    0.0023   0.0002  -0.00010  0.00001   -0.00
 sum  20.7940   4.9896   -0.1384  -0.0194   0.00464  0.00026    -1.83 v+c   -0.01
 E_band         2.86840471 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0003  -0.0005  -0.00000  0.00000    -3.11 s      3.81
  p    2.4092   0.7692   -0.0029  -0.0008   0.00011 -0.00001    -0.00 ns    -0.02
  d   16.2509   4.5988    0.0967  -0.0377  -0.00843  0.00033     0.28 cor    3.79
  f    0.3523   0.0605    0.0022   0.0002  -0.00010  0.00000   -0.00
 sum  19.1724   6.0683    0.0963  -0.0389  -0.00842  0.00033    -2.84 v+c    0.96
 E_band         3.50215913 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0024   0.0001  -0.00000 -0.00000     0.48 s      0.01
  p    1.4921   1.5392    0.0059  -0.0001  -0.00011  0.00000     0.00 ns    -0.00
  d    1.9191   0.3695   -0.0049  -0.0006   0.00041 -0.00000     0.01 cor    0.01
  f    0.3389   0.0626   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum   3.9893   3.0118    0.0026  -0.0008   0.00034  0.00000     0.49 v+c    0.51
 E_band         1.26496640 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0021  -0.0001  -0.00000  0.00000    -0.25 s      0.10
  p    2.0717   0.7246    0.0027  -0.0005  -0.00013  0.00000     0.01 ns    -0.00
  d   11.9315   2.5905    0.0918  -0.0010  -0.00420  0.00004     0.01 cor    0.10
  f    0.3699   0.0687   -0.0006  -0.0002   0.00003 -0.00000    0.00
 sum  14.5899   3.9358    0.0959  -0.0018  -0.00430  0.00004    -0.22 v+c   -0.12
 E_band         2.16197991 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0021   0.0000  -0.00000 -0.00000     0.35 s     -0.67
  p    1.9748   0.7830    0.0033  -0.0004  -0.00014  0.00000     0.01 ns     0.00
  d   16.7929   3.5852    0.1673   0.0069  -0.00535 -0.00019    -0.08 cor   -0.67
  f    0.3550   0.0657   -0.0007  -0.0002   0.00003 -0.00000    0.00
 sum  19.3418   5.0266    0.1721   0.0064  -0.00546 -0.00019     0.28 v+c   -0.39
 E_band         2.80459713 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0021   0.0008  -0.00000 -0.00000     4.92 s     -8.58
  p    1.9598   0.8148    0.0022   0.0008  -0.00011 -0.00001    -0.02 ns     0.04
  d   21.2706   4.6079    0.2037   0.0851   0.02859 -0.00119    -0.82 cor   -8.54
  f    0.3409   0.0627   -0.0005  -0.0002   0.00003 -0.00000    0.00
 sum  23.7962   6.1069    0.2074   0.0866   0.02851 -0.00120     4.09 v+c   -4.45
 E_band         3.45564004 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2895   9.0000             0.0062           -0.00019
 E_band         4.88406804 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968047209465727     
 <SCF>:   QEL    21.896540878267380     
 <SCF>:   QEL    22.989641139394539     
 <SCF>:   QEL    24.068277219178061     
 <SCF>:   QEL    13.011772994868332     
 <SCF>:   QEL    21.935754961762232     
 <SCF>:   QEL    23.026562921984329     
 <SCF>:   QEL    24.106854226256559     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195   0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10685   0.10685   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211413

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  8.3749D-06     B =  4.1713D-06
     rms-error for type  2:  V =  3.8882D-06     B =  3.7490D-06
     rms-error for type  3:  V =  3.1527D-06     B =  2.3809D-05
     rms-error for type  4:  V =  9.2550D-06     B =  5.5112D-05
     rms-error for type  5:  V =  1.0677D-05     B =  7.1207D-06
     rms-error for type  6:  V =  8.7599D-07     B =  1.3605D-05
     rms-error for type  7:  V =  1.5524D-06     B =  1.5501D-05
     rms-error for type  8:  V =  2.9579D-06     B =  1.1688D-04
     iter.  97     average:  V =  1.0677D-05     B =  1.1688D-04

     execution time for last iteration        13.740 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  97 ERR 0.107E-04 0.117E-03 EF  0.69921 -0.00000 D  30.289 M   0.0062  -0.0002
     ETOT      -3090.30211413    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388227     2     2    core     -
          Al     1  13   2  s  1/2      -6.751619     2     4    core     -
          Al     1  13   2  p  1/2      -3.994704
          Al     1  13   2  p  3/2      -3.962380     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622560     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686582
          Ti     2  22   3  p  3/2      -1.638479     6    18    core     -

          V      3  23   1  s  1/2    -392.031513     2     2    core     -
          V      3  23   2  s  1/2     -42.986882     2     4    core     -
          V      3  23   2  p  1/2     -36.111237
          V      3  23   2  p  3/2     -35.590945     6    10    core     -
          V      3  23   3  s  1/2      -3.933657     2    12    core     -
          V      3  23   3  p  1/2      -2.077475
          V      3  23   3  p  3/2      -2.016042     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204694     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050062     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738280
          Cr     4  24   2  p  3/2     -40.104687     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489610     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459309
          Cr     4  24   3  p  3/2      -2.382600     6    18    core     -

          Al     5  13   1  s  1/2    -109.410851     2     2    core     -
          Al     5  13   2  s  1/2      -6.768312     2     4    core     -
          Al     5  13   2  p  1/2      -4.011597
          Al     5  13   2  p  3/2      -3.979244     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647142     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159803     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715427
          Ti     6  22   2  p  3/2     -31.292437     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391066     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705560
          Ti     6  22   3  p  3/2      -1.657299     6    18    core     -

          V      7  23   1  s  1/2    -392.054653     2     2    core     -
          V      7  23   2  s  1/2     -43.010599     2     4    core     -
          V      7  23   2  p  1/2     -36.134877
          V      7  23   2  p  3/2     -35.614588     6    10    core     -
          V      7  23   3  s  1/2      -3.953414     2    12    core     -
          V      7  23   3  p  1/2      -2.096148
          V      7  23   3  p  3/2      -2.034589     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219531     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063994     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752283
          Cr     8  24   2  p  3/2     -40.118684     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502003     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471106
          Cr     8  24   3  p  3/2      -2.394321     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823137      -345271.650    -0.997
   1   1s1/2  1/2  -1   2    -109.38822340       345271.655     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162309       -23337.710    -1.000
   1   2s1/2  1/2  -1   3      -6.75161423        23337.707     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238528        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238180        -1181.660    -0.333
   1   2p1/2 -1/2   1   5      -3.99470206        -6005.116     0.333
   1   2p3/2  1/2  -2   3      -3.96237832         1181.022     0.333
   1   2p1/2  1/2   1   3      -3.99470554         6005.753    -0.333
   1   2p3/2  3/2  -2   2      -3.96237485         3544.024     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    -355.62256153     -1761355.423    -0.992
   2   1s1/2  1/2  -1   2    -355.62255938      1761355.432     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13324957      -154129.582    -0.999
   2   2s1/2  1/2  -1   3     -38.13316830       154130.016     0.999
                                                      0.434    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608622       -25846.396    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606457        -8616.586    -0.333
   2   2p1/2 -1/2   1   5     -31.68904327       -45066.971     0.332
   2   2p3/2  1/2  -2   3     -31.26604293         8614.370     0.333
   2   2p1/2  1/2   1   3     -31.68906451        45069.112    -0.332
   2   2p3/2  3/2  -2   2     -31.26602129        25846.470     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37061779       -21222.699    -1.000
   2   3s1/2  1/2  -1   3      -3.37038284        21222.616     1.000
                                                     -0.083     0.000

   2   3p3/2 -3/2  -2  14      -1.63859461        -2966.704    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851730         -992.929    -0.329
   2   3p1/2 -1/2   1   5      -1.68654333        -5183.634     0.329
   2   3p3/2  1/2  -2   3      -1.63844024          984.922     0.337
   2   3p1/2  1/2   1   3      -1.68662054         5191.661    -0.337
   2   3p3/2  3/2  -2   3      -1.63836343         2966.681     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.357
                                      (S)             0.360
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000163

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151500     -2023733.268    -0.991
   3   1s1/2  1/2  -1   2    -392.03151125      2023733.333     0.991
                                                      0.065    -0.000

   3   2s1/2 -1/2  -1   7     -42.98711455      -180156.676    -0.998
   3   2s1/2  1/2  -1   3     -42.98664948       180159.228     0.998
                                                      2.552    -0.000

   3   2p3/2 -3/2  -2   9     -35.59112820       -30275.883    -0.998
   3   2p3/2 -1/2  -2   3     -35.59100594       -10097.998    -0.332
   3   2p1/2 -1/2   1   5     -36.11117735       -53007.734     0.331
   3   2p3/2  1/2  -2   3     -35.59088373        10086.080     0.333
   3   2p1/2  1/2   1   3     -36.11129703        53019.214    -0.332
   3   2p3/2  3/2  -2   3     -35.59076158        30276.315     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93426137       -25389.055    -1.000
   3   3s1/2  1/2  -1   3      -3.93305259        25388.260     1.000
                                                     -0.795     0.000

   3   3p3/2 -3/2  -2  14      -2.01663388        -3599.473    -1.000
   3   3p3/2 -1/2  -2   4      -2.01623447        -1219.821    -0.316
   3   3p1/2 -1/2   1   5      -2.07728214        -6302.257     0.316
   3   3p3/2  1/2  -2   3      -2.01584024         1180.859     0.350
   3   3p1/2  1/2   1   3      -2.07767755         6341.401    -0.350
   3   3p3/2  3/2  -2   3      -2.01545098         3599.285     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.813
                                      (S)             1.822
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000354

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20469868     -2312159.394    -0.990
   4   1s1/2  1/2  -1   2    -430.20468926      2312159.586     0.990
                                                      0.192    -0.000

   4   2s1/2 -1/2  -1   7     -48.05063013      -209105.894    -0.998
   4   2s1/2  1/2  -1   3     -48.04949293       209112.208     0.998
                                                      6.314    -0.000

   4   2p3/2 -3/2  -2   9     -40.10513348       -35185.978    -0.998
   4   2p3/2 -1/2  -2   3     -40.10483583       -11742.712    -0.331
   4   2p1/2 -1/2   1   5     -40.73813455       -61869.725     0.330
   4   2p3/2  1/2  -2   3     -40.10453845        11715.020     0.334
   4   2p1/2  1/2   1   3     -40.73842538        61896.335    -0.333
   4   2p3/2  3/2  -2   3     -40.10424135        35187.044     0.998
                                                     -0.016    -0.000

   4   3s1/2 -1/2  -1  11      -4.49094719       -29941.419    -1.000
   4   3s1/2  1/2  -1   3      -4.48827369        29938.702     1.000
                                                     -2.717     0.000

   4   3p3/2 -3/2  -2  14      -2.38389961        -4284.770    -1.000
   4   3p3/2 -1/2  -2   4      -2.38301320        -1471.053    -0.303
   4   3p1/2 -1/2   1   5      -2.45889343        -7519.210     0.302
   4   3p3/2  1/2  -2   4      -2.38214710         1389.306     0.363
   4   3p1/2  1/2   1   4      -2.45976344         7601.568    -0.363
   4   3p3/2  3/2  -2   3      -2.38129999         4284.157     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.771
                                      (S)             3.788
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000311

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084947      -345275.138    -0.997
   5   1s1/2  1/2  -1   2    -109.41085205       345275.145     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831171       -23350.202    -1.000
   5   2s1/2  1/2  -1   2      -6.76831311        23350.210     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924302        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924345        -1182.298    -0.333
   5   2p1/2 -1/2   1   6      -4.01159696        -6010.491     0.333
   5   2p3/2  1/2  -2   3      -3.97924389         1182.378     0.333
   5   2p1/2  1/2   1   3      -4.01159652         6010.409    -0.333
   5   2p3/2  3/2  -2   2      -3.97924432         3547.015     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714406     -1761353.776    -0.992
   6   1s1/2  1/2  -1   2    -355.64713969      1761353.796     0.992
                                                      0.020    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980981      -154128.719    -0.999
   6   2s1/2  1/2  -1   2     -38.15979617       154128.773     0.999
                                                      0.053    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244337       -25845.896    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243916        -8615.516    -0.333
   6   2p1/2 -1/2   1   5     -31.71542447       -45066.878     0.332
   6   2p3/2  1/2  -2   3     -31.29243496         8615.085     0.333
   6   2p1/2  1/2   1   3     -31.71542863        45067.300    -0.332
   6   2p3/2  3/2  -2   2     -31.29243076        25845.904     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108855       -21256.167    -1.000
   6   3s1/2  1/2  -1   3      -3.39104381        21256.197     1.000
                                                      0.030    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732325        -2974.428    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730737         -992.302    -0.332
   6   3p1/2 -1/2   1   5      -1.70555218        -5200.054     0.332
   6   3p3/2  1/2  -2   3      -1.65729150          990.657     0.334
   6   3p1/2  1/2   1   3      -1.70556798         5201.686    -0.334
   6   3p3/2  3/2  -2   3      -1.65727564         2974.441     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.103
                                      (S)             0.103
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000089

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465428     -2023733.584    -0.991
   7   1s1/2  1/2  -1   2    -392.05465154      2023733.573     0.991
                                                     -0.010     0.000

   7   2s1/2 -1/2  -1   7     -43.01050872      -180158.558    -0.998
   7   2s1/2  1/2  -1   3     -43.01068835       180157.553     0.998
                                                     -1.006     0.000

   7   2p3/2 -3/2  -2   9     -35.61451811       -30276.059    -0.998
   7   2p3/2 -1/2  -2   3     -35.61456475       -10089.718    -0.333
   7   2p1/2 -1/2   1   5     -36.13490032       -53015.433     0.332
   7   2p3/2  1/2  -2   3     -35.61461140        10094.266     0.332
   7   2p1/2  1/2   1   3     -36.13485468        53011.057    -0.332
   7   2p3/2  3/2  -2   2     -35.61465805        30275.888     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95318377       -25413.758    -1.000
   7   3s1/2  1/2  -1   3      -3.95364500        25414.107     1.000
                                                      0.349    -0.000

   7   3p3/2 -3/2  -2  14      -2.03436494        -3605.497    -1.000
   7   3p3/2 -1/2  -2   4      -2.03451374        -1194.541    -0.340
   7   3p1/2 -1/2   1   5      -2.09622387        -6340.202     0.340
   7   3p3/2  1/2  -2   3      -2.03466327         1209.310     0.327
   7   3p1/2  1/2   1   3      -2.09607381         6325.347    -0.327
   7   3p3/2  3/2  -2   3      -2.03481353         3605.584     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.664
                                      (S)            -0.667
  *********************************************************


          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    -430.21952454     -2312162.381    -0.990
   8   1s1/2  1/2  -1   2    -430.21953704      2312161.960     0.990
                                                     -0.421     0.000

   8   2s1/2 -1/2  -1   7     -48.06270174      -209117.489    -0.998
   8   2s1/2  1/2  -1   3     -48.06528644       209103.097     0.998
                                                    -14.392     0.000

   8   2p3/2 -3/2  -2   9     -40.11767173       -35188.039    -0.998
   8   2p3/2 -1/2  -2   3     -40.11834520       -11697.667    -0.335
   8   2p1/2 -1/2   1   5     -40.75261424       -61913.651     0.334
   8   2p3/2  1/2  -2   3     -40.11902006        11760.510     0.330
   8   2p1/2  1/2   1   3     -40.75195431        61853.275    -0.329
   8   2p3/2  3/2  -2   3     -40.11969634        35185.608     0.998
                                                      0.037     0.000

   8   3s1/2 -1/2  -1  11      -4.49897265       -29949.998    -1.000
   8   3s1/2  1/2  -1   3      -4.50503257        29956.268     1.000
                                                      6.270    -0.000

   8   3p3/2 -3/2  -2  14      -2.39137669        -4287.250    -1.000
   8   3p3/2 -1/2  -2   4      -2.39324145        -1346.919    -0.399
   8   3p1/2 -1/2   1   5      -2.47219062        -7651.427     0.399
   8   3p3/2  1/2  -2   4      -2.39519920         1532.420     0.262
   8   3p1/2  1/2   1   4      -2.47022384         7464.509    -0.262
   8   3p3/2  3/2  -2   3      -2.39726536         4288.668     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.505
                                      (S)            -8.542
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000573


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324737189
                  INT       -0.0324737189     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000647206
                  INT       -0.0000647206     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000016277
                  INT        0.0000016277     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240753351
                  INT       -0.0240753351     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002026484
                  INT       -0.0002026484     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000385017
                  INT       -0.0000385017     RAT   1.0000000000
 IT   3  charge   DNS        0.0010781485
                  INT        0.0010781485     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013074294
                  INT       -0.0013074294     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000250884
                  INT        0.0000250884     RAT   1.0000000000
 IT   4  charge   DNS        0.0152126394
                  INT        0.0152126394     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014450275
                  INT       -0.0014450275     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000043054
                  INT       -0.0000043054     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305774
                  INT       -0.0329305774     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000746057
                  INT       -0.0000746057     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000092
                  INT        0.0000000092     RAT   1.0000000062
 IT   6  charge   DNS       -0.0499935044
                  INT       -0.0499935044     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003293416
                  INT       -0.0003293416     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000070107
                  INT        0.0000070107     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436057324
                  INT       -0.0436057324     RAT   1.0000000000
 IT   7  spin     DNS        0.0000159041
                  INT        0.0000159041     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000274515
                  INT       -0.0000274515     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277269965
                  INT       -0.0277269965     RAT   1.0000000000
 IT   8  spin     DNS        0.0022080421
                  INT        0.0022080421     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001366054
                  INT       -0.0001366054     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000035637
 <SCF>:     TOTDOSEF    30.2894700871  TOTDOSEFX   30.2894700871

 <CHRDNS>:  TOTNOS       9.0000035637  DQ           0.0000035637
 <CHRDNS>:  TOTDOS      30.2894700871  TOTDOSX     30.2894700871


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000356 els.
 E_F CORRECTION     -0.00000012
 NEW FERMI ENERGY    0.69920720


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.67 s      0.00
  p    1.5607   1.5347    0.0054  -0.0004   0.00020 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0110   0.0003  -0.00056 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0024   0.0003  -0.00013  0.00000   -0.00
 sum   3.5362   2.9680    0.0193  -0.0000  -0.00048 -0.00001    -0.67 v+c   -0.67
 E_band         1.28632586 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.92 s      0.36
  p    2.6623   0.6619   -0.0084  -0.0002   0.00006 -0.00002    -0.02 ns    -0.00
  d   17.3170   2.6044   -0.2545  -0.0038   0.01203 -0.00015    -0.02 cor    0.36
  f    0.3788   0.0666    0.0023   0.0002  -0.00009  0.00001   -0.00
 sum  20.5238   3.8965   -0.2605  -0.0039   0.01200 -0.00016    -0.96 v+c   -0.60
 E_band         2.21885342 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0004  -0.00000  0.00000    -1.95 s      1.82
  p    2.4762   0.7278   -0.0047  -0.0005   0.00010 -0.00001    -0.01 ns    -0.01
  d   17.7918   3.5920   -0.1356  -0.0186   0.00463  0.00027     0.14 cor    1.81
  f    0.3654   0.0633    0.0022   0.0002  -0.00010  0.00001   -0.00
 sum  20.7939   4.9896   -0.1378  -0.0193   0.00463  0.00026    -1.82 v+c   -0.01
 E_band         2.86840428 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0003  -0.0005  -0.00000  0.00000    -3.10 s      3.79
  p    2.4092   0.7692   -0.0029  -0.0008   0.00011 -0.00001    -0.00 ns    -0.02
  d   16.2508   4.5988    0.0961  -0.0375  -0.00838  0.00033     0.28 cor    3.77
  f    0.3523   0.0605    0.0022   0.0002  -0.00009  0.00000   -0.00
 sum  19.1724   6.0683    0.0958  -0.0386  -0.00836  0.00032    -2.82 v+c    0.95
 E_band         3.50215874 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0024   0.0001  -0.00000 -0.00000     0.48 s      0.01
  p    1.4921   1.5392    0.0059  -0.0001  -0.00011  0.00000     0.00 ns    -0.00
  d    1.9191   0.3695   -0.0049  -0.0006   0.00041 -0.00000     0.01 cor    0.01
  f    0.3389   0.0626   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum   3.9893   3.0118    0.0025  -0.0008   0.00034  0.00000     0.49 v+c    0.50
 E_band         1.26496607 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0021  -0.0001  -0.00000  0.00000    -0.25 s      0.10
  p    2.0717   0.7246    0.0027  -0.0005  -0.00013  0.00000     0.01 ns    -0.00
  d   11.9315   2.5905    0.0912  -0.0010  -0.00417  0.00004     0.01 cor    0.10
  f    0.3699   0.0687   -0.0006  -0.0002   0.00003 -0.00000    0.00
 sum  14.5899   3.9358    0.0954  -0.0018  -0.00427  0.00004    -0.22 v+c   -0.12
 E_band         2.16197952 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0021   0.0000  -0.00000 -0.00000     0.35 s     -0.67
  p    1.9748   0.7830    0.0033  -0.0003  -0.00013  0.00000     0.01 ns     0.00
  d   16.7928   3.5852    0.1664   0.0068  -0.00533 -0.00019    -0.08 cor   -0.66
  f    0.3550   0.0657   -0.0007  -0.0002   0.00003 -0.00000    0.00
 sum  19.3418   5.0266    0.1711   0.0063  -0.00543 -0.00019     0.28 v+c   -0.38
 E_band         2.80459650 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0021   0.0008  -0.00000 -0.00000     4.90 s     -8.54
  p    1.9598   0.8148    0.0021   0.0008  -0.00011 -0.00001    -0.02 ns     0.04
  d   21.2707   4.6079    0.2027   0.0847   0.02846 -0.00119    -0.81 cor   -8.51
  f    0.3409   0.0627   -0.0005  -0.0002   0.00003 -0.00000    0.00
 sum  23.7963   6.1069    0.2064   0.0862   0.02838 -0.00119     4.07 v+c   -4.43
 E_band         3.45564033 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2895   9.0000             0.0061           -0.00019
 E_band         4.88406738 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968047156961248     
 <SCF>:   QEL    21.896541282653008     
 <SCF>:   QEL    22.989641245839540     
 <SCF>:   QEL    24.068277012726707     
 <SCF>:   QEL    13.011772916400252     
 <SCF>:   QEL    21.935754938089563     
 <SCF>:   QEL    23.026562760429695     
 <SCF>:   QEL    24.106854567931048     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10685   0.10685   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211413

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  8.7979D-06     B =  4.1000D-06
     rms-error for type  2:  V =  9.1846D-06     B =  4.1342D-06
     rms-error for type  3:  V =  2.2769D-06     B =  2.0671D-05
     rms-error for type  4:  V =  1.2546D-05     B =  5.4117D-05
     rms-error for type  5:  V =  1.0777D-05     B =  6.7924D-06
     rms-error for type  6:  V =  1.2255D-06     B =  1.3006D-05
     rms-error for type  7:  V =  5.6792D-07     B =  1.3737D-05
     rms-error for type  8:  V =  1.3456D-06     B =  1.1692D-04
     iter.  98     average:  V =  1.2546D-05     B =  1.1692D-04

     execution time for last iteration        13.733 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  98 ERR 0.125E-04 0.117E-03 EF  0.69921 -0.00000 D  30.289 M   0.0061  -0.0002
     ETOT      -3090.30211413    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388227     2     2    core     -
          Al     1  13   2  s  1/2      -6.751619     2     4    core     -
          Al     1  13   2  p  1/2      -3.994704
          Al     1  13   2  p  3/2      -3.962380     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622561     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686582
          Ti     2  22   3  p  3/2      -1.638479     6    18    core     -

          V      3  23   1  s  1/2    -392.031513     2     2    core     -
          V      3  23   2  s  1/2     -42.986882     2     4    core     -
          V      3  23   2  p  1/2     -36.111237
          V      3  23   2  p  3/2     -35.590945     6    10    core     -
          V      3  23   3  s  1/2      -3.933657     2    12    core     -
          V      3  23   3  p  1/2      -2.077475
          V      3  23   3  p  3/2      -2.016042     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204694     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050062     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738280
          Cr     4  24   2  p  3/2     -40.104688     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489610     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459309
          Cr     4  24   3  p  3/2      -2.382600     6    18    core     -

          Al     5  13   1  s  1/2    -109.410851     2     2    core     -
          Al     5  13   2  s  1/2      -6.768313     2     4    core     -
          Al     5  13   2  p  1/2      -4.011597
          Al     5  13   2  p  3/2      -3.979244     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647142     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159803     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715427
          Ti     6  22   2  p  3/2     -31.292437     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391066     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705560
          Ti     6  22   3  p  3/2      -1.657300     6    18    core     -

          V      7  23   1  s  1/2    -392.054653     2     2    core     -
          V      7  23   2  s  1/2     -43.010599     2     4    core     -
          V      7  23   2  p  1/2     -36.134878
          V      7  23   2  p  3/2     -35.614588     6    10    core     -
          V      7  23   3  s  1/2      -3.953414     2    12    core     -
          V      7  23   3  p  1/2      -2.096148
          V      7  23   3  p  3/2      -2.034589     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219531     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063994     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752283
          Cr     8  24   2  p  3/2     -40.118684     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502003     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471107
          Cr     8  24   3  p  3/2      -2.394321     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823139      -345271.650    -0.997
   1   1s1/2  1/2  -1   2    -109.38822343       345271.656     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162300       -23337.710    -1.000
   1   2s1/2  1/2  -1   3      -6.75161416        23337.707     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238519        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238172        -1181.660    -0.333
   1   2p1/2 -1/2   1   5      -3.99470199        -6005.117     0.333
   1   2p3/2  1/2  -2   3      -3.96237825         1181.023     0.333
   1   2p1/2  1/2   1   3      -3.99470546         6005.752    -0.333
   1   2p3/2  3/2  -2   2      -3.96237478         3544.024     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    -355.62256193     -1761355.424    -0.992
   2   1s1/2  1/2  -1   2    -355.62255979      1761355.432     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13324967      -154129.583    -0.999
   2   2s1/2  1/2  -1   3     -38.13316857       154130.016     0.999
                                                      0.433    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608636       -25846.396    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606476        -8616.583    -0.333
   2   2p1/2 -1/2   1   5     -31.68904351       -45066.974     0.332
   2   2p3/2  1/2  -2   3     -31.26604316         8614.373     0.333
   2   2p1/2  1/2   1   3     -31.68906469        45069.110    -0.332
   2   2p3/2  3/2  -2   2     -31.26602157        25846.470     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37061754       -21222.699    -1.000
   2   3s1/2  1/2  -1   3      -3.37038308        21222.616     1.000
                                                     -0.083     0.000

   2   3p3/2 -3/2  -2  14      -1.63859436        -2966.704    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851721         -992.920    -0.329
   2   3p1/2 -1/2   1   5      -1.68654341        -5183.642     0.329
   2   3p3/2  1/2  -2   3      -1.63844031          984.931     0.337
   2   3p1/2  1/2   1   3      -1.68662045         5191.652    -0.337
   2   3p3/2  3/2  -2   3      -1.63836366         2966.682     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.356
                                      (S)             0.359
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000163

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151527     -2023733.268    -0.991
   3   1s1/2  1/2  -1   2    -392.03151153      2023733.333     0.991
                                                      0.065    -0.000

   3   2s1/2 -1/2  -1   7     -42.98711380      -180156.681    -0.998
   3   2s1/2  1/2  -1   3     -42.98665048       180159.224     0.998
                                                      2.543    -0.000

   3   2p3/2 -3/2  -2   9     -35.59112764       -30275.884    -0.998
   3   2p3/2 -1/2  -2   3     -35.59100584       -10097.976    -0.332
   3   2p1/2 -1/2   1   5     -36.11117772       -53007.756     0.331
   3   2p3/2  1/2  -2   3     -35.59088410        10086.103     0.333
   3   2p1/2  1/2   1   3     -36.11129694        53019.193    -0.332
   3   2p3/2  3/2  -2   3     -35.59076241        30276.314     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93425911       -25389.054    -1.000
   3   3s1/2  1/2  -1   3      -3.93305491        25388.262     1.000
                                                     -0.792     0.000

   3   3p3/2 -3/2  -2  14      -2.01663167        -3599.472    -1.000
   3   3p3/2 -1/2  -2   4      -2.01623380        -1219.743    -0.316
   3   3p1/2 -1/2   1   5      -2.07728288        -6302.335     0.316
   3   3p3/2  1/2  -2   3      -2.01584105         1180.929     0.350
   3   3p1/2  1/2   1   3      -2.07767680         6341.331    -0.350
   3   3p3/2  3/2  -2   3      -2.01545325         3599.286     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.806
                                      (S)             1.816
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000352

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20469899     -2312159.395    -0.990
   4   1s1/2  1/2  -1   2    -430.20468960      2312159.586     0.990
                                                      0.191    -0.000

   4   2s1/2 -1/2  -1   7     -48.05062814      -209105.907    -0.998
   4   2s1/2  1/2  -1   3     -48.04949526       209112.197     0.998
                                                      6.290    -0.000

   4   2p3/2 -3/2  -2   9     -40.10513197       -35185.980    -0.998
   4   2p3/2 -1/2  -2   3     -40.10483545       -11742.659    -0.331
   4   2p1/2 -1/2   1   5     -40.73813529       -61869.776     0.330
   4   2p3/2  1/2  -2   3     -40.10453920        11715.072     0.334
   4   2p1/2  1/2   1   3     -40.73842501        61896.285    -0.333
   4   2p3/2  3/2  -2   3     -40.10424323        35187.042     0.998
                                                     -0.016    -0.000

   4   3s1/2 -1/2  -1  11      -4.49094217       -29941.414    -1.000
   4   3s1/2  1/2  -1   3      -4.48827880        29938.707     1.000
                                                     -2.707     0.000

   4   3p3/2 -3/2  -2  14      -2.38389473        -4284.769    -1.000
   4   3p3/2 -1/2  -2   4      -2.38301175        -1470.883    -0.303
   4   3p1/2 -1/2   1   5      -2.45889497        -7519.381     0.302
   4   3p3/2  1/2  -2   4      -2.38214893         1389.445     0.363
   4   3p1/2  1/2   1   4      -2.45976169         7601.428    -0.363
   4   3p3/2  3/2  -2   3      -2.38130496         4284.159     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.757
                                      (S)             3.774
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000310

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41084980      -345275.138    -0.997
   5   1s1/2  1/2  -1   2    -109.41085236       345275.145     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831194       -23350.202    -1.000
   5   2s1/2  1/2  -1   2      -6.76831332        23350.210     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924325        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924368        -1182.299    -0.333
   5   2p1/2 -1/2   1   6      -4.01159719        -6010.490     0.333
   5   2p3/2  1/2  -2   3      -3.97924411         1182.378     0.333
   5   2p1/2  1/2   1   3      -4.01159675         6010.409    -0.333
   5   2p3/2  3/2  -2   2      -3.97924454         3547.015     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714423     -1761353.776    -0.992
   6   1s1/2  1/2  -1   2    -355.64713988      1761353.796     0.992
                                                      0.020    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980994      -154128.719    -0.999
   6   2s1/2  1/2  -1   2     -38.15979633       154128.773     0.999
                                                      0.053    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244350       -25845.896    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243931        -8615.515    -0.333
   6   2p1/2 -1/2   1   5     -31.71542462       -45066.878     0.332
   6   2p3/2  1/2  -2   3     -31.29243512         8615.085     0.333
   6   2p1/2  1/2   1   3     -31.71542877        45067.300    -0.332
   6   2p3/2  3/2  -2   2     -31.29243092        25845.904     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108856       -21256.167    -1.000
   6   3s1/2  1/2  -1   3      -3.39104393        21256.198     1.000
                                                      0.030    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732325        -2974.428    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730741         -992.300    -0.332
   6   3p1/2 -1/2   1   5      -1.70555226        -5200.056     0.332
   6   3p3/2  1/2  -2   3      -1.65729158          990.659     0.334
   6   3p1/2  1/2   1   3      -1.70556802         5201.684    -0.334
   6   3p3/2  3/2  -2   3      -1.65727576         2974.441     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.102
                                      (S)             0.103
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000088

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465439     -2023733.584    -0.991
   7   1s1/2  1/2  -1   2    -392.05465166      2023733.573     0.991
                                                     -0.010     0.000

   7   2s1/2 -1/2  -1   7     -43.01050939      -180158.555    -0.998
   7   2s1/2  1/2  -1   3     -43.01068790       180157.556     0.998
                                                     -1.000     0.000

   7   2p3/2 -3/2  -2   9     -35.61451865       -30276.058    -0.998
   7   2p3/2 -1/2  -2   3     -35.61456500       -10089.732    -0.333
   7   2p1/2 -1/2   1   5     -36.13490028       -53015.419     0.332
   7   2p3/2  1/2  -2   3     -35.61461136        10094.252     0.332
   7   2p1/2  1/2   1   3     -36.13485493        53011.071    -0.332
   7   2p3/2  3/2  -2   2     -35.61465772        30275.888     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95318527       -25413.759    -1.000
   7   3s1/2  1/2  -1   3      -3.95364362        25414.106     1.000
                                                      0.347    -0.000

   7   3p3/2 -3/2  -2  14      -2.03436640        -3605.497    -1.000
   7   3p3/2 -1/2  -2   4      -2.03451427        -1194.586    -0.340
   7   3p1/2 -1/2   1   5      -2.09622345        -6340.156     0.339
   7   3p3/2  1/2  -2   3      -2.03466287         1209.263     0.327
   7   3p1/2  1/2   1   3      -2.09607432         6325.394    -0.327
   7   3p3/2  3/2  -2   3      -2.03481218         3605.584     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.660
                                      (S)            -0.663
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000088

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21952492     -2312162.380    -0.990
   8   1s1/2  1/2  -1   2    -430.21953739      2312161.961     0.990
                                                     -0.419     0.000

   8   2s1/2 -1/2  -1   7     -48.06270595      -209117.467    -0.998
   8   2s1/2  1/2  -1   3     -48.06528285       209103.119     0.998
                                                    -14.348     0.000

   8   2p3/2 -3/2  -2   9     -40.11767511       -35188.035    -0.998
   8   2p3/2 -1/2  -2   3     -40.11834655       -11697.761    -0.335
   8   2p1/2 -1/2   1   5     -40.75261357       -61913.560     0.334
   8   2p3/2  1/2  -2   3     -40.11901938        11760.415     0.330
   8   2p1/2  1/2   1   3     -40.75195563        61853.367    -0.329
   8   2p3/2  3/2  -2   3     -40.11969361        35185.612     0.998
                                                      0.037     0.000

   8   3s1/2 -1/2  -1  11      -4.49898199       -29950.008    -1.000
   8   3s1/2  1/2  -1   3      -4.50502360        29956.259     1.000
                                                      6.251    -0.000

   8   3p3/2 -3/2  -2  14      -2.39138576        -4287.252    -1.000
   8   3p3/2 -1/2  -2   4      -2.39324517        -1347.139    -0.399
   8   3p1/2 -1/2   1   5      -2.47218723        -7651.206     0.398
   8   3p3/2  1/2  -2   4      -2.39519703         1532.076     0.263
   8   3p1/2  1/2   1   4      -2.47022637         7464.855    -0.262
   8   3p3/2  3/2  -2   3      -2.39725663         4288.666     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.479
                                      (S)            -8.516
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000572


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324737130
                  INT       -0.0324737130     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000645255
                  INT       -0.0000645255     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000016224
                  INT        0.0000016224     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240752803
                  INT       -0.0240752803     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002021359
                  INT       -0.0002021359     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000383806
                  INT       -0.0000383806     RAT   1.0000000000
 IT   3  charge   DNS        0.0010781554
                  INT        0.0010781554     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013030655
                  INT       -0.0013030655     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000249939
                  INT        0.0000249939     RAT   1.0000000000
 IT   4  charge   DNS        0.0152127775
                  INT        0.0152127775     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014402508
                  INT       -0.0014402508     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000042861
                  INT       -0.0000042861     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305665
                  INT       -0.0329305665     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000743729
                  INT       -0.0000743729     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000085
                  INT        0.0000000085     RAT   1.0000000075
 IT   6  charge   DNS       -0.0499934759
                  INT       -0.0499934759     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003283284
                  INT       -0.0003283284     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000069791
                  INT        0.0000069791     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436057468
                  INT       -0.0436057468     RAT   1.0000000000
 IT   7  spin     DNS        0.0000154364
                  INT        0.0000154364     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000273477
                  INT       -0.0000273477     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277272462
                  INT       -0.0277272462     RAT   1.0000000000
 IT   8  spin     DNS        0.0022009571
                  INT        0.0022009571     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001361823
                  INT       -0.0001361823     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000008673
 <SCF>:     TOTDOSEF    30.2894926321  TOTDOSEFX   30.2894926321

 <CHRDNS>:  TOTNOS       9.0000008673  DQ           0.0000008673
 <CHRDNS>:  TOTDOS      30.2894926321  TOTDOSX     30.2894926321


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000087 els.
 E_F CORRECTION     -0.00000003
 NEW FERMI ENERGY    0.69920717


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.66 s      0.00
  p    1.5607   1.5347    0.0054  -0.0004   0.00020 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0110   0.0003  -0.00055 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0024   0.0003  -0.00013  0.00000   -0.00
 sum   3.5362   2.9680    0.0193  -0.0000  -0.00048 -0.00001    -0.67 v+c   -0.67
 E_band         1.28632567 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.91 s      0.36
  p    2.6623   0.6619   -0.0084  -0.0002   0.00006 -0.00002    -0.02 ns    -0.00
  d   17.3170   2.6044   -0.2537  -0.0038   0.01199 -0.00015    -0.02 cor    0.36
  f    0.3788   0.0666    0.0023   0.0002  -0.00009  0.00001   -0.00
 sum  20.5238   3.8965   -0.2596  -0.0039   0.01196 -0.00016    -0.95 v+c   -0.60
 E_band         2.21885328 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0003  -0.00000  0.00000    -1.94 s      1.82
  p    2.4762   0.7278   -0.0047  -0.0005   0.00010 -0.00001    -0.01 ns    -0.01
  d   17.7918   3.5920   -0.1352  -0.0186   0.00462  0.00027     0.14 cor    1.81
  f    0.3654   0.0633    0.0022   0.0002  -0.00010  0.00001   -0.00
 sum  20.7940   4.9896   -0.1374  -0.0192   0.00462  0.00026    -1.82 v+c   -0.01
 E_band         2.86840413 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0003  -0.0005  -0.00000  0.00000    -3.09 s      3.77
  p    2.4092   0.7692   -0.0029  -0.0008   0.00011 -0.00001    -0.00 ns    -0.02
  d   16.2509   4.5988    0.0958  -0.0374  -0.00834  0.00033     0.28 cor    3.76
  f    0.3523   0.0605    0.0022   0.0002  -0.00009  0.00000   -0.00
 sum  19.1724   6.0683    0.0954  -0.0385  -0.00832  0.00032    -2.81 v+c    0.95
 E_band         3.50215887 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0024   0.0001  -0.00000 -0.00000     0.48 s      0.01
  p    1.4921   1.5392    0.0058  -0.0001  -0.00010  0.00000     0.00 ns    -0.00
  d    1.9191   0.3695   -0.0049  -0.0006   0.00041 -0.00000     0.01 cor    0.01
  f    0.3389   0.0626   -0.0008  -0.0002   0.00004 -0.00000    0.00
 sum   3.9893   3.0118    0.0025  -0.0008   0.00034  0.00000     0.49 v+c    0.50
 E_band         1.26496611 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0021  -0.0001  -0.00000  0.00000    -0.25 s      0.10
  p    2.0717   0.7246    0.0027  -0.0005  -0.00013  0.00000     0.01 ns    -0.00
  d   11.9315   2.5905    0.0909  -0.0010  -0.00416  0.00004     0.01 cor    0.10
  f    0.3699   0.0687   -0.0006  -0.0002   0.00003 -0.00000    0.00
 sum  14.5899   3.9358    0.0950  -0.0018  -0.00426  0.00004    -0.22 v+c   -0.12
 E_band         2.16197950 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0021   0.0000  -0.00000 -0.00000     0.34 s     -0.66
  p    1.9748   0.7830    0.0033  -0.0003  -0.00013  0.00000     0.01 ns     0.00
  d   16.7928   3.5852    0.1658   0.0068  -0.00531 -0.00019    -0.08 cor   -0.66
  f    0.3550   0.0657   -0.0007  -0.0002   0.00003 -0.00000    0.00
 sum  19.3418   5.0266    0.1705   0.0063  -0.00541 -0.00019     0.28 v+c   -0.38
 E_band         2.80459637 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0021   0.0008  -0.00000 -0.00000     4.89 s     -8.52
  p    1.9598   0.8148    0.0021   0.0008  -0.00011 -0.00001    -0.02 ns     0.04
  d   21.2707   4.6079    0.2020   0.0844   0.02838 -0.00118    -0.81 cor   -8.48
  f    0.3409   0.0627   -0.0005  -0.0002   0.00003 -0.00000    0.00
 sum  23.7964   6.1069    0.2057   0.0859   0.02830 -0.00119     4.06 v+c   -4.42
 E_band         3.45564068 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2895   9.0000             0.0061           -0.00019
 E_band         4.88406734 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968046772818694     
 <SCF>:   QEL    21.896541093748546     
 <SCF>:   QEL    22.989641247355149     
 <SCF>:   QEL    24.068277300985002     
 <SCF>:   QEL    13.011773353677809     
 <SCF>:   QEL    21.935755041351076     
 <SCF>:   QEL    23.026562813497229     
 <SCF>:   QEL    24.106854625135007     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10685   0.10685  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211413

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  4.8315D-06     B =  4.0505D-06
     rms-error for type  2:  V =  7.6331D-06     B =  4.4815D-06
     rms-error for type  3:  V =  2.4521D-06     B =  1.9674D-05
     rms-error for type  4:  V =  7.8363D-06     B =  5.3551D-05
     rms-error for type  5:  V =  5.2944D-06     B =  6.7163D-06
     rms-error for type  6:  V =  1.6673D-06     B =  1.2660D-05
     rms-error for type  7:  V =  7.1748D-07     B =  1.2720D-05
     rms-error for type  8:  V =  3.0251D-06     B =  1.1675D-04
     iter.  99     average:  V =  7.8363D-06     B =  1.1675D-04

     execution time for last iteration        13.805 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  99 ERR 0.784E-05 0.117E-03 EF  0.69921 -0.00000 D  30.289 M   0.0061  -0.0002
     ETOT      -3090.30211413    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388228     2     2    core     -
          Al     1  13   2  s  1/2      -6.751619     2     4    core     -
          Al     1  13   2  p  1/2      -3.994704
          Al     1  13   2  p  3/2      -3.962380     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622559     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686582
          Ti     2  22   3  p  3/2      -1.638479     6    18    core     -

          V      3  23   1  s  1/2    -392.031511     2     2    core     -
          V      3  23   2  s  1/2     -42.986882     2     4    core     -
          V      3  23   2  p  1/2     -36.111237
          V      3  23   2  p  3/2     -35.590944     6    10    core     -
          V      3  23   3  s  1/2      -3.933657     2    12    core     -
          V      3  23   3  p  1/2      -2.077475
          V      3  23   3  p  3/2      -2.016043     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204690     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050061     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738279
          Cr     4  24   2  p  3/2     -40.104686     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489611     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459309
          Cr     4  24   3  p  3/2      -2.382600     6    18    core     -

          Al     5  13   1  s  1/2    -109.410853     2     2    core     -
          Al     5  13   2  s  1/2      -6.768314     2     4    core     -
          Al     5  13   2  p  1/2      -4.011598
          Al     5  13   2  p  3/2      -3.979245     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647141     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159804     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715427
          Ti     6  22   2  p  3/2     -31.292438     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391067     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705561
          Ti     6  22   3  p  3/2      -1.657300     6    18    core     -

          V      7  23   1  s  1/2    -392.054652     2     2    core     -
          V      7  23   2  s  1/2     -43.010599     2     4    core     -
          V      7  23   2  p  1/2     -36.134878
          V      7  23   2  p  3/2     -35.614588     6    10    core     -
          V      7  23   3  s  1/2      -3.953415     2    12    core     -
          V      7  23   3  p  1/2      -2.096149
          V      7  23   3  p  3/2      -2.034590     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219527     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063994     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752282
          Cr     8  24   2  p  3/2     -40.118684     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502004     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471108
          Cr     8  24   3  p  3/2      -2.394322     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823199      -345271.651    -0.997
   1   1s1/2  1/2  -1   2    -109.38822412       345271.657     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162316       -23337.710    -1.000
   1   2s1/2  1/2  -1   3      -6.75161442        23337.707     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238532        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238189        -1181.656    -0.333
   1   2p1/2 -1/2   1   5      -3.99470219        -6005.120     0.333
   1   2p3/2  1/2  -2   3      -3.96237846         1181.027     0.333
   1   2p1/2  1/2   1   3      -3.99470563         6005.749    -0.333
   1   2p3/2  3/2  -2   2      -3.96237502         3544.024     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    -355.62256037     -1761355.422    -0.992
   2   1s1/2  1/2  -1   2    -355.62255827      1761355.431     0.992
                                                      0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.13324904      -154129.583    -0.999
   2   2s1/2  1/2  -1   3     -38.13316879       154130.012     0.999
                                                      0.429    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608566       -25846.396    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606429        -8616.571    -0.333
   2   2p1/2 -1/2   1   5     -31.68904326       -45066.984     0.332
   2   2p3/2  1/2  -2   3     -31.26604293         8614.384     0.333
   2   2p1/2  1/2   1   3     -31.68906422        45069.098    -0.332
   2   2p3/2  3/2  -2   2     -31.26602156        25846.469     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37061645       -21222.699    -1.000
   2   3s1/2  1/2  -1   3      -3.37038441        21222.617     1.000
                                                     -0.082     0.000

   2   3p3/2 -3/2  -2  14      -1.63859327        -2966.704    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851692         -992.879    -0.329
   2   3p1/2 -1/2   1   5      -1.68654389        -5183.684     0.329
   2   3p3/2  1/2  -2   3      -1.63844081          984.971     0.337
   2   3p1/2  1/2   1   3      -1.68662014         5191.612    -0.337
   2   3p3/2  3/2  -2   3      -1.63836494         2966.682     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.353
                                      (S)             0.355
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000162

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151307     -2023733.267    -0.991
   3   1s1/2  1/2  -1   2    -392.03150938      2023733.331     0.991
                                                      0.064    -0.000

   3   2s1/2 -1/2  -1   7     -42.98710875      -180156.703    -0.998
   3   2s1/2  1/2  -1   3     -42.98665455       180159.196     0.998
                                                      2.492    -0.000

   3   2p3/2 -3/2  -2   9     -35.59112337       -30275.888    -0.998
   3   2p3/2 -1/2  -2   3     -35.59100396       -10097.859    -0.332
   3   2p1/2 -1/2   1   5     -36.11117819       -53007.867     0.331
   3   2p3/2  1/2  -2   3     -35.59088461        10086.219     0.333
   3   2p1/2  1/2   1   3     -36.11129507        53019.079    -0.332
   3   2p3/2  3/2  -2   3     -35.59076532        30276.309     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93424756       -25389.045    -1.000
   3   3s1/2  1/2  -1   3      -3.93306704        25388.269     1.000
                                                     -0.776     0.000

   3   3p3/2 -3/2  -2  14      -2.01662037        -3599.470    -1.000
   3   3p3/2 -1/2  -2   4      -2.01623041        -1219.340    -0.316
   3   3p1/2 -1/2   1   5      -2.07728683        -6302.739     0.316
   3   3p3/2  1/2  -2   3      -2.01584539         1181.289     0.350
   3   3p1/2  1/2   1   3      -2.07767301         6340.968    -0.350
   3   3p3/2  3/2  -2   3      -2.01546511         3599.288     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.770
                                      (S)             1.780
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000346

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20469498     -2312159.392    -0.990
   4   1s1/2  1/2  -1   2    -430.20468575      2312159.579     0.990
                                                      0.187    -0.000

   4   2s1/2 -1/2  -1   7     -48.05061618      -209105.963    -0.998
   4   2s1/2  1/2  -1   3     -48.04950544       209112.130     0.998
                                                      6.167    -0.000

   4   2p3/2 -3/2  -2   9     -40.10512207       -35185.989    -0.998
   4   2p3/2 -1/2  -2   3     -40.10483135       -11742.388    -0.331
   4   2p1/2 -1/2   1   5     -40.73813686       -61870.034     0.330
   4   2p3/2  1/2  -2   3     -40.10454089        11715.340     0.334
   4   2p1/2  1/2   1   3     -40.73842093        61896.025    -0.333
   4   2p3/2  3/2  -2   3     -40.10425069        35187.030     0.998
                                                     -0.016    -0.000

   4   3s1/2 -1/2  -1  11      -4.49091653       -29941.386    -1.000
   4   3s1/2  1/2  -1   3      -4.48830508        29938.733     1.000
                                                     -2.652     0.000

   4   3p3/2 -3/2  -2  14      -2.38386982        -4284.762    -1.000
   4   3p3/2 -1/2  -2   4      -2.38300442        -1470.011    -0.303
   4   3p1/2 -1/2   1   5      -2.45890295        -7520.258     0.303
   4   3p3/2  1/2  -2   4      -2.38215839         1390.162     0.362
   4   3p1/2  1/2   1   4      -2.45975281         7600.705    -0.362
   4   3p3/2  3/2  -2   3      -2.38133048         4284.165     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.685
                                      (S)             3.702
  *********************************************************


          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    -109.41085162      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085408       345275.146     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831298       -23350.202    -1.000
   5   2s1/2  1/2  -1   2      -6.76831428        23350.210     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924429        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924469        -1182.301    -0.333
   5   2p1/2 -1/2   1   6      -4.01159816        -6010.487     0.333
   5   2p3/2  1/2  -2   3      -3.97924509         1182.375     0.333
   5   2p1/2  1/2   1   3      -4.01159776         6010.412    -0.333
   5   2p3/2  3/2  -2   2      -3.97924549         3547.015     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714353     -1761353.775    -0.992
   6   1s1/2  1/2  -1   2    -355.64713925      1761353.794     0.992
                                                      0.019    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981031      -154128.718    -0.999
   6   2s1/2  1/2  -1   2     -38.15979685       154128.771     0.999
                                                      0.053    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244376       -25845.896    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243962        -8615.512    -0.333
   6   2p1/2 -1/2   1   5     -31.71542497       -45066.880     0.332
   6   2p3/2  1/2  -2   3     -31.29243547         8615.088     0.333
   6   2p1/2  1/2   1   3     -31.71542907        45067.297    -0.332
   6   2p3/2  3/2  -2   2     -31.29243133        25845.904     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108872       -21256.168    -1.000
   6   3s1/2  1/2  -1   3      -3.39104465        21256.198     1.000
                                                      0.030    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732335        -2974.428    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730772         -992.290    -0.332
   6   3p1/2 -1/2   1   5      -1.70555277        -5200.067     0.332
   6   3p3/2  1/2  -2   3      -1.65729209          990.669     0.334
   6   3p1/2  1/2   1   3      -1.70556833         5201.674    -0.334
   6   3p3/2  3/2  -2   3      -1.65727647         2974.441     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.101
                                      (S)             0.102
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000087

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465319     -2023733.582    -0.991
   7   1s1/2  1/2  -1   2    -392.05465051      2023733.572     0.991
                                                     -0.010     0.000

   7   2s1/2 -1/2  -1   7     -43.01051253      -180158.537    -0.998
   7   2s1/2  1/2  -1   3     -43.01068526       180157.570     0.998
                                                     -0.967     0.000

   7   2p3/2 -3/2  -2   9     -35.61452101       -30276.055    -0.998
   7   2p3/2 -1/2  -2   3     -35.61456585       -10089.805    -0.333
   7   2p1/2 -1/2   1   5     -36.13489963       -53015.347     0.332
   7   2p3/2  1/2  -2   3     -35.61461070        10094.178     0.332
   7   2p1/2  1/2   1   3     -36.13485575        53011.141    -0.332
   7   2p3/2  3/2  -2   2     -35.61465555        30275.890     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95319317       -25413.765    -1.000
   7   3s1/2  1/2  -1   3      -3.95363658        25414.101     1.000
                                                      0.336    -0.000

   7   3p3/2 -3/2  -2  14      -2.03437408        -3605.499    -1.000
   7   3p3/2 -1/2  -2   4      -2.03451715        -1194.821    -0.339
   7   3p1/2 -1/2   1   5      -2.09622138        -6339.920     0.339
   7   3p3/2  1/2  -2   3      -2.03466089         1209.018     0.327
   7   3p1/2  1/2   1   3      -2.09607712         6325.640    -0.327
   7   3p3/2  3/2  -2   3      -2.03480531         3605.582     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: -0.00000085

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21952120     -2312162.372    -0.990
   8   1s1/2  1/2  -1   2    -430.21953347      2312161.959     0.990
                                                     -0.413     0.000

   8   2s1/2 -1/2  -1   7     -48.06272547      -209117.351    -0.998
   8   2s1/2  1/2  -1   3     -48.06526279       209103.223     0.998
                                                    -14.128     0.000

   8   2p3/2 -3/2  -2   9     -40.11768995       -35188.015    -0.998
   8   2p3/2 -1/2  -2   3     -40.11835110       -11698.237    -0.335
   8   2p1/2 -1/2   1   5     -40.75260778       -61913.100     0.334
   8   2p3/2  1/2  -2   3     -40.11901359        11759.929     0.330
   8   2p1/2  1/2   1   3     -40.75195995        61853.831    -0.329
   8   2p3/2  3/2  -2   3     -40.11967745        35185.629     0.998
                                                      0.036     0.000

   8   3s1/2 -1/2  -1  11      -4.49902943       -29950.055    -1.000
   8   3s1/2  1/2  -1   3      -4.50497813        29956.212     1.000
                                                      6.157    -0.000

   8   3p3/2 -3/2  -2  14      -2.39143186        -4287.263    -1.000
   8   3p3/2 -1/2  -2   4      -2.39326410        -1348.255    -0.398
   8   3p1/2 -1/2   1   5      -2.47217010        -7650.079     0.397
   8   3p3/2  1/2  -2   4      -2.39518608         1530.333     0.264
   8   3p1/2  1/2   1   4      -2.47023925         7466.608    -0.264
   8   3p3/2  3/2  -2   3      -2.39721240         4288.655     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.348
                                      (S)            -8.384
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000563


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324738338
                  INT       -0.0324738338     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000635339
                  INT       -0.0000635339     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000015959
                  INT        0.0000015959     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240741545
                  INT       -0.0240741545     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001996050
                  INT       -0.0001996050     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000377622
                  INT       -0.0000377622     RAT   1.0000000000
 IT   3  charge   DNS        0.0010784082
                  INT        0.0010784082     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012807793
                  INT       -0.0012807793     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000245076
                  INT        0.0000245076     RAT   1.0000000000
 IT   4  charge   DNS        0.0152130639
                  INT        0.0152130639     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014158880
                  INT       -0.0014158880     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000041886
                  INT       -0.0000041886     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305766
                  INT       -0.0329305766     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000731902
                  INT       -0.0000731902     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000048
                  INT        0.0000000048     RAT   0.9999999923
 IT   6  charge   DNS       -0.0499935080
                  INT       -0.0499935080     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003231716
                  INT       -0.0003231716     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000068147
                  INT        0.0000068147     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436062007
                  INT       -0.0436062007     RAT   1.0000000000
 IT   7  spin     DNS        0.0000129681
                  INT        0.0000129681     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000268183
                  INT       -0.0000268183     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277289962
                  INT       -0.0277289962     RAT   1.0000000000
 IT   8  spin     DNS        0.0021648794
                  INT        0.0021648794     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001340340
                  INT       -0.0001340340     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000074284
 <SCF>:     TOTDOSEF    30.2893832588  TOTDOSEFX   30.2893832588

 <CHRDNS>:  TOTNOS       9.0000074284  DQ           0.0000074284
 <CHRDNS>:  TOTDOS      30.2893832588  TOTDOSX     30.2893832588


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000743 els.
 E_F CORRECTION     -0.00000025
 NEW FERMI ENERGY    0.69920693


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.65 s      0.00
  p    1.5607   1.5347    0.0053  -0.0004   0.00020 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0108   0.0003  -0.00055 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0023   0.0002  -0.00012  0.00000   -0.00
 sum   3.5362   2.9680    0.0189  -0.0000  -0.00047 -0.00001    -0.66 v+c   -0.66
 E_band         1.28632465 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.90 s      0.36
  p    2.6623   0.6619   -0.0083  -0.0002   0.00006 -0.00002    -0.02 ns    -0.00
  d   17.3168   2.6044   -0.2493  -0.0037   0.01179 -0.00014    -0.02 cor    0.35
  f    0.3788   0.0666    0.0022   0.0002  -0.00009  0.00001   -0.00
 sum  20.5236   3.8965   -0.2552  -0.0039   0.01176 -0.00015    -0.94 v+c   -0.59
 E_band         2.21885288 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0003  -0.00000  0.00000    -1.91 s      1.78
  p    2.4761   0.7278   -0.0046  -0.0005   0.00010 -0.00001    -0.01 ns    -0.01
  d   17.7917   3.5920   -0.1330  -0.0182   0.00457  0.00026     0.13 cor    1.77
  f    0.3654   0.0633    0.0022   0.0002  -0.00009  0.00001   -0.00
 sum  20.7938   4.9896   -0.1352  -0.0189   0.00457  0.00025    -1.79 v+c   -0.01
 E_band         2.86840305 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0003  -0.0005  -0.00000  0.00000    -3.03 s      3.70
  p    2.4092   0.7692   -0.0029  -0.0008   0.00011 -0.00001    -0.00 ns    -0.02
  d   16.2508   4.5988    0.0939  -0.0367  -0.00816  0.00032     0.27 cor    3.68
  f    0.3523   0.0605    0.0021   0.0002  -0.00009  0.00000   -0.00
 sum  19.1723   6.0683    0.0935  -0.0378  -0.00814  0.00032    -2.76 v+c    0.92
 E_band         3.50215867 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0023   0.0001  -0.00000 -0.00000     0.47 s      0.01
  p    1.4921   1.5392    0.0057  -0.0001  -0.00010  0.00000     0.00 ns    -0.00
  d    1.9191   0.3695   -0.0048  -0.0006   0.00040 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0008  -0.0002   0.00003 -0.00000    0.00
 sum   3.9892   3.0118    0.0025  -0.0008   0.00033  0.00000     0.48 v+c    0.49
 E_band         1.26496573 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0020  -0.0001  -0.00000  0.00000    -0.24 s      0.10
  p    2.0717   0.7246    0.0026  -0.0005  -0.00013  0.00000     0.01 ns    -0.00
  d   11.9314   2.5905    0.0892  -0.0009  -0.00408  0.00004     0.01 cor    0.10
  f    0.3699   0.0687   -0.0006  -0.0002   0.00003 -0.00000    0.00
 sum  14.5898   3.9358    0.0933  -0.0017  -0.00418  0.00004    -0.22 v+c   -0.12
 E_band         2.16197885 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0021   0.0000  -0.00000 -0.00000     0.33 s     -0.64
  p    1.9748   0.7830    0.0032  -0.0003  -0.00013  0.00000     0.01 ns     0.00
  d   16.7927   3.5852    0.1627   0.0066  -0.00522 -0.00018    -0.07 cor   -0.64
  f    0.3550   0.0657   -0.0006  -0.0002   0.00003 -0.00000    0.00
 sum  19.3416   5.0266    0.1673   0.0061  -0.00532 -0.00018     0.27 v+c   -0.37
 E_band         2.80459496 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0020   0.0008  -0.00000 -0.00000     4.81 s     -8.38
  p    1.9598   0.8148    0.0021   0.0008  -0.00011 -0.00001    -0.02 ns     0.04
  d   21.2710   4.6079    0.1986   0.0831   0.02795 -0.00116    -0.80 cor   -8.35
  f    0.3409   0.0627   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  23.7966   6.1069    0.2022   0.0846   0.02787 -0.00117     4.00 v+c   -4.35
 E_band         3.45564234 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2894   9.0000             0.0061           -0.00018
 E_band         4.88406626 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968045694458421     
 <SCF>:   QEL    21.896541142015835     
 <SCF>:   QEL    22.989641307396781     
 <SCF>:   QEL    24.068277789225014     
 <SCF>:   QEL    13.011774395047867     
 <SCF>:   QEL    21.935755232593895     
 <SCF>:   QEL    23.026562503209533     
 <SCF>:   QEL    24.106855675574586     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195   0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10686   0.10686   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211413

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  5.6045D-06     B =  3.9953D-06
     rms-error for type  2:  V =  1.0776D-05     B =  6.3141D-06
     rms-error for type  3:  V =  8.3180D-06     B =  1.3957D-05
     rms-error for type  4:  V =  2.5952D-06     B =  5.0961D-05
     rms-error for type  5:  V =  8.9205D-06     B =  6.2585D-06
     rms-error for type  6:  V =  3.5240D-06     B =  1.0534D-05
     rms-error for type  7:  V =  3.9842D-06     B =  7.5117D-06
     rms-error for type  8:  V =  2.4351D-06     B =  1.1558D-04
     iter. 100     average:  V =  1.0776D-05     B =  1.1558D-04

     execution time for last iteration        13.728 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 100 ERR 0.108E-04 0.116E-03 EF  0.69921 -0.00000 D  30.289 M   0.0061  -0.0002
     ETOT      -3090.30211413    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388228     2     2    core     -
          Al     1  13   2  s  1/2      -6.751619     2     4    core     -
          Al     1  13   2  p  1/2      -3.994704
          Al     1  13   2  p  3/2      -3.962380     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622558     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689053
          Ti     2  22   2  p  3/2     -31.266053     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686582
          Ti     2  22   3  p  3/2      -1.638479     6    18    core     -

          V      3  23   1  s  1/2    -392.031510     2     2    core     -
          V      3  23   2  s  1/2     -42.986881     2     4    core     -
          V      3  23   2  p  1/2     -36.111236
          V      3  23   2  p  3/2     -35.590944     6    10    core     -
          V      3  23   3  s  1/2      -3.933657     2    12    core     -
          V      3  23   3  p  1/2      -2.077475
          V      3  23   3  p  3/2      -2.016043     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204688     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050060     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738278
          Cr     4  24   2  p  3/2     -40.104686     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489611     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459309
          Cr     4  24   3  p  3/2      -2.382600     6    18    core     -

          Al     5  13   1  s  1/2    -109.410853     2     2    core     -
          Al     5  13   2  s  1/2      -6.768314     2     4    core     -
          Al     5  13   2  p  1/2      -4.011598
          Al     5  13   2  p  3/2      -3.979245     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647141     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159804     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715427
          Ti     6  22   2  p  3/2     -31.292437     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391067     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705561
          Ti     6  22   3  p  3/2      -1.657300     6    18    core     -

          V      7  23   1  s  1/2    -392.054651     2     2    core     -
          V      7  23   2  s  1/2     -43.010599     2     4    core     -
          V      7  23   2  p  1/2     -36.134878
          V      7  23   2  p  3/2     -35.614588     6    10    core     -
          V      7  23   3  s  1/2      -3.953415     2    12    core     -
          V      7  23   3  p  1/2      -2.096149
          V      7  23   3  p  3/2      -2.034590     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219525     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063994     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752282
          Cr     8  24   2  p  3/2     -40.118683     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502004     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471108
          Cr     8  24   3  p  3/2      -2.394322     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823227      -345271.651    -0.997
   1   1s1/2  1/2  -1   2    -109.38822443       345271.657     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162333       -23337.709    -1.000
   1   2s1/2  1/2  -1   3      -6.75161463        23337.706     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238548        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238206        -1181.655    -0.333
   1   2p1/2 -1/2   1   5      -3.99470237        -6005.121     0.333
   1   2p3/2  1/2  -2   3      -3.96237864         1181.028     0.333
   1   2p1/2  1/2   1   3      -3.99470579         6005.748    -0.333
   1   2p3/2  3/2  -2   2      -3.96237522         3544.024     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    -355.62255906     -1761355.421    -0.992
   2   1s1/2  1/2  -1   2    -355.62255698      1761355.429     0.992
                                                      0.008    -0.000

   2   2s1/2 -1/2  -1   8     -38.13324849      -154129.582    -0.999
   2   2s1/2  1/2  -1   3     -38.13316852       154130.009     0.999
                                                      0.427    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608504       -25846.396    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606375        -8616.567    -0.333
   2   2p1/2 -1/2   1   5     -31.68904278       -45066.987     0.332
   2   2p3/2  1/2  -2   3     -31.26604246         8614.388     0.333
   2   2p1/2  1/2   1   3     -31.68906367        45069.093    -0.332
   2   2p3/2  3/2  -2   2     -31.26602117        25846.469     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37061606       -21222.698    -1.000
   2   3s1/2  1/2  -1   3      -3.37038480        21222.617     1.000
                                                     -0.081     0.000

   2   3p3/2 -3/2  -2  14      -1.63859288        -2966.704    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851678         -992.865    -0.329
   2   3p1/2 -1/2   1   5      -1.68654401        -5183.698     0.329
   2   3p3/2  1/2  -2   3      -1.63844093          984.984     0.337
   2   3p1/2  1/2   1   3      -1.68662001         5191.599    -0.337
   2   3p3/2  3/2  -2   3      -1.63836532         2966.682     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.352
                                      (S)             0.354
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000161

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151168     -2023733.266    -0.991
   3   1s1/2  1/2  -1   2    -392.03150801      2023733.329     0.991
                                                      0.063    -0.000

   3   2s1/2 -1/2  -1   7     -42.98710695      -180156.709    -0.998
   3   2s1/2  1/2  -1   3     -42.98665554       180159.186     0.998
                                                      2.477    -0.000

   3   2p3/2 -3/2  -2   9     -35.59112175       -30275.888    -0.998
   3   2p3/2 -1/2  -2   3     -35.59100308       -10097.823    -0.332
   3   2p1/2 -1/2   1   5     -36.11117803       -53007.901     0.331
   3   2p3/2  1/2  -2   3     -35.59088447        10086.254     0.333
   3   2p1/2  1/2   1   3     -36.11129418        53019.044    -0.332
   3   2p3/2  3/2  -2   3     -35.59076590        30276.308     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93424401       -25389.043    -1.000
   3   3s1/2  1/2  -1   3      -3.93307076        25388.271     1.000
                                                     -0.771     0.000

   3   3p3/2 -3/2  -2  14      -2.01661689        -3599.470    -1.000
   3   3p3/2 -1/2  -2   4      -2.01622937        -1219.216    -0.316
   3   3p1/2 -1/2   1   5      -2.07728804        -6302.864     0.316
   3   3p3/2  1/2  -2   3      -2.01584672         1181.400     0.350
   3   3p1/2  1/2   1   3      -2.07767184         6340.857    -0.350
   3   3p3/2  3/2  -2   3      -2.01546875         3599.288     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.759
                                      (S)             1.769
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000343

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20469265     -2312159.390    -0.990
   4   1s1/2  1/2  -1   2    -430.20468348      2312159.576     0.990
                                                      0.186    -0.000

   4   2s1/2 -1/2  -1   7     -48.05061191      -209105.980    -0.998
   4   2s1/2  1/2  -1   3     -48.04950840       209112.107     0.998
                                                      6.127    -0.000

   4   2p3/2 -3/2  -2   9     -40.10511840       -35185.992    -0.998
   4   2p3/2 -1/2  -2   3     -40.10482957       -11742.299    -0.331
   4   2p1/2 -1/2   1   5     -40.73813693       -61870.117     0.330
   4   2p3/2  1/2  -2   3     -40.10454100        11715.427     0.334
   4   2p1/2  1/2   1   3     -40.73841915        61895.939    -0.333
   4   2p3/2  3/2  -2   3     -40.10425269        35187.026     0.998
                                                     -0.016    -0.000

   4   3s1/2 -1/2  -1  11      -4.49090815       -29941.376    -1.000
   4   3s1/2  1/2  -1   3      -4.48831365        29938.741     1.000
                                                     -2.635     0.000

   4   3p3/2 -3/2  -2  14      -2.38386168        -4284.760    -1.000
   4   3p3/2 -1/2  -2   4      -2.38300201        -1469.727    -0.303
   4   3p1/2 -1/2   1   5      -2.45890555        -7520.544     0.303
   4   3p3/2  1/2  -2   4      -2.38216145         1390.396     0.362
   4   3p1/2  1/2   1   4      -2.45974990         7600.469    -0.362
   4   3p3/2  3/2  -2   3      -2.38133880         4284.166     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.661
                                      (S)             3.678
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000302

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085211      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085454       345275.147     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831319       -23350.202    -1.000
   5   2s1/2  1/2  -1   2      -6.76831447        23350.210     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924450        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924489        -1182.302    -0.333
   5   2p1/2 -1/2   1   6      -4.01159836        -6010.487     0.333
   5   2p3/2  1/2  -2   3      -3.97924528         1182.374     0.333
   5   2p1/2  1/2   1   3      -4.01159796         6010.413    -0.333
   5   2p3/2  3/2  -2   2      -3.97924567         3547.015     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714290     -1761353.774    -0.992
   6   1s1/2  1/2  -1   2    -355.64713865      1761353.793     0.992
                                                      0.019    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981026      -154128.718    -0.999
   6   2s1/2  1/2  -1   2     -38.15979687       154128.770     0.999
                                                      0.053    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244365       -25845.895    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243953        -8615.511    -0.333
   6   2p1/2 -1/2   1   5     -31.71542490       -45066.881     0.332
   6   2p3/2  1/2  -2   3     -31.29243541         8615.089     0.333
   6   2p1/2  1/2   1   3     -31.71542898        45067.295    -0.332
   6   2p3/2  3/2  -2   2     -31.29243129        25845.904     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108871       -21256.168    -1.000
   6   3s1/2  1/2  -1   3      -3.39104488        21256.198     1.000
                                                      0.029    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732333        -2974.428    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730778         -992.285    -0.332
   6   3p1/2 -1/2   1   5      -1.70555292        -5200.071     0.332
   6   3p3/2  1/2  -2   3      -1.65729224          990.674     0.334
   6   3p1/2  1/2   1   3      -1.70556839         5201.670    -0.334
   6   3p3/2  3/2  -2   3      -1.65727671         2974.441     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.100
                                      (S)             0.101
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000086

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465239     -2023733.580    -0.991
   7   1s1/2  1/2  -1   2    -392.05464973      2023733.571     0.991
                                                     -0.010     0.000

   7   2s1/2 -1/2  -1   7     -43.01051338      -180158.531    -0.998
   7   2s1/2  1/2  -1   3     -43.01068427       180157.574     0.998
                                                     -0.957     0.000

   7   2p3/2 -3/2  -2   9     -35.61452158       -30276.054    -0.998
   7   2p3/2 -1/2  -2   3     -35.61456595       -10089.828    -0.333
   7   2p1/2 -1/2   1   5     -36.13489924       -53015.324     0.332
   7   2p3/2  1/2  -2   3     -35.61461032        10094.155     0.332
   7   2p1/2  1/2   1   3     -36.13485583        53011.163    -0.332
   7   2p3/2  3/2  -2   2     -35.61465469        30275.891     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95319566       -25413.767    -1.000
   7   3s1/2  1/2  -1   3      -3.95363435        25414.099     1.000
                                                      0.333    -0.000

   7   3p3/2 -3/2  -2  14      -2.03437650        -3605.499    -1.000
   7   3p3/2 -1/2  -2   4      -2.03451806        -1194.895    -0.339
   7   3p1/2 -1/2   1   5      -2.09622072        -6339.846     0.339
   7   3p3/2  1/2  -2   3      -2.03466026         1208.941     0.327
   7   3p1/2  1/2   1   3      -2.09607800         6325.718    -0.327
   7   3p3/2  3/2  -2   3      -2.03480313         3605.582     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.631
                                      (S)            -0.634
  *********************************************************


          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    -430.21951920     -2312162.368    -0.990
   8   1s1/2  1/2  -1   2    -430.21953139      2312161.957     0.990
                                                     -0.411     0.000

   8   2s1/2 -1/2  -1   7     -48.06273180      -209117.311    -0.998
   8   2s1/2  1/2  -1   3     -48.06525585       209103.257     0.998
                                                    -14.054     0.000

   8   2p3/2 -3/2  -2   9     -40.11769465       -35188.008    -0.998
   8   2p3/2 -1/2  -2   3     -40.11835235       -11698.397    -0.335
   8   2p1/2 -1/2   1   5     -40.75260556       -61912.945     0.334
   8   2p3/2  1/2  -2   3     -40.11901138        11759.766     0.330
   8   2p1/2  1/2   1   3     -40.75196111        61853.986    -0.329
   8   2p3/2  3/2  -2   3     -40.11967175        35185.635     0.998
                                                      0.036     0.000

   8   3s1/2 -1/2  -1  11      -4.49904533       -29950.071    -1.000
   8   3s1/2  1/2  -1   3      -4.50496288        29956.196     1.000
                                                      6.125    -0.000

   8   3p3/2 -3/2  -2  14      -2.39144730        -4287.266    -1.000
   8   3p3/2 -1/2  -2   4      -2.39327043        -1348.630    -0.397
   8   3p1/2 -1/2   1   5      -2.47216436        -7649.701     0.397
   8   3p3/2  1/2  -2   4      -2.39518239         1529.751     0.264
   8   3p1/2  1/2   1   4      -2.47024358         7467.195    -0.264
   8   3p3/2  3/2  -2   3      -2.39719757         4288.652     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.304
                                      (S)            -8.340
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000560


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324738232
                  INT       -0.0324738232     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000632010
                  INT       -0.0000632010     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000015870
                  INT        0.0000015870     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240740846
                  INT       -0.0240740846     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001987351
                  INT       -0.0001987351     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000375551
                  INT       -0.0000375551     RAT   1.0000000000
 IT   3  charge   DNS        0.0010784095
                  INT        0.0010784095     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012734950
                  INT       -0.0012734950     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000243541
                  INT        0.0000243541     RAT   1.0000000000
 IT   4  charge   DNS        0.0152133018
                  INT        0.0152133018     RAT   1.0000000000
 IT   4  spin     DNS       -0.0014078373
                  INT       -0.0014078373     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000041552
                  INT       -0.0000041552     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305561
                  INT       -0.0329305561     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000727961
                  INT       -0.0000727961     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000035
                  INT        0.0000000035     RAT   1.0000000159
 IT   6  charge   DNS       -0.0499934635
                  INT       -0.0499934635     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003214554
                  INT       -0.0003214554     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000067634
                  INT        0.0000067634     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436062180
                  INT       -0.0436062180     RAT   1.0000000000
 IT   7  spin     DNS        0.0000122384
                  INT        0.0000122384     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000266434
                  INT       -0.0000266434     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277293858
                  INT       -0.0277293858     RAT   1.0000000000
 IT   8  spin     DNS        0.0021529295
                  INT        0.0021529295     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001333158
                  INT       -0.0001333158     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000024298
 <SCF>:     TOTDOSEF    30.2894313504  TOTDOSEFX   30.2894313504

 <CHRDNS>:  TOTNOS       9.0000024298  DQ           0.0000024298
 <CHRDNS>:  TOTDOS      30.2894313504  TOTDOSX     30.2894313504


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000243 els.
 E_F CORRECTION     -0.00000008
 NEW FERMI ENERGY    0.69920685


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.65 s      0.00
  p    1.5607   1.5347    0.0053  -0.0004   0.00020 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0107   0.0003  -0.00054 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0023   0.0002  -0.00012  0.00000   -0.00
 sum   3.5362   2.9680    0.0188  -0.0000  -0.00047 -0.00001    -0.66 v+c   -0.65
 E_band         1.28632439 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.90 s      0.35
  p    2.6623   0.6619   -0.0083  -0.0002   0.00006 -0.00002    -0.02 ns    -0.00
  d   17.3168   2.6044   -0.2479  -0.0037   0.01173 -0.00014    -0.02 cor    0.35
  f    0.3788   0.0666    0.0022   0.0002  -0.00009  0.00001   -0.00
 sum  20.5236   3.8965   -0.2538  -0.0038   0.01170 -0.00015    -0.94 v+c   -0.58
 E_band         2.21885258 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0003  -0.00000  0.00000    -1.90 s      1.77
  p    2.4761   0.7278   -0.0046  -0.0005   0.00010 -0.00001    -0.01 ns    -0.01
  d   17.7917   3.5920   -0.1323  -0.0181   0.00455  0.00026     0.13 cor    1.76
  f    0.3654   0.0633    0.0022   0.0002  -0.00009  0.00001   -0.00
 sum  20.7938   4.9896   -0.1344  -0.0188   0.00455  0.00025    -1.77 v+c   -0.02
 E_band         2.86840266 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0003  -0.0005  -0.00000  0.00000    -3.01 s      3.68
  p    2.4092   0.7692   -0.0029  -0.0008   0.00011 -0.00001    -0.00 ns    -0.02
  d   16.2508   4.5988    0.0932  -0.0364  -0.00810  0.00032     0.27 cor    3.66
  f    0.3523   0.0605    0.0021   0.0002  -0.00009  0.00000   -0.00
 sum  19.1724   6.0683    0.0928  -0.0375  -0.00809  0.00031    -2.74 v+c    0.92
 E_band         3.50215859 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0023   0.0001  -0.00000 -0.00000     0.46 s      0.01
  p    1.4921   1.5392    0.0057  -0.0001  -0.00010  0.00000     0.00 ns    -0.00
  d    1.9191   0.3695   -0.0048  -0.0006   0.00040 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0008  -0.0002   0.00003 -0.00000    0.00
 sum   3.9893   3.0118    0.0024  -0.0008   0.00033  0.00000     0.47 v+c    0.49
 E_band         1.26496552 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0020  -0.0001  -0.00000  0.00000    -0.24 s      0.10
  p    2.0717   0.7246    0.0026  -0.0005  -0.00013  0.00000     0.01 ns    -0.00
  d   11.9314   2.5905    0.0887  -0.0009  -0.00406  0.00004     0.01 cor    0.10
  f    0.3699   0.0687   -0.0006  -0.0002   0.00003 -0.00000    0.00
 sum  14.5898   3.9358    0.0927  -0.0017  -0.00416  0.00004    -0.22 v+c   -0.12
 E_band         2.16197856 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0020   0.0000  -0.00000 -0.00000     0.33 s     -0.63
  p    1.9748   0.7830    0.0032  -0.0003  -0.00013  0.00000     0.01 ns     0.00
  d   16.7927   3.5852    0.1617   0.0065  -0.00519 -0.00018    -0.07 cor   -0.63
  f    0.3550   0.0657   -0.0006  -0.0002   0.00003 -0.00000    0.00
 sum  19.3416   5.0266    0.1663   0.0061  -0.00529 -0.00018     0.26 v+c   -0.37
 E_band         2.80459456 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0020   0.0008  -0.00000 -0.00000     4.78 s     -8.34
  p    1.9598   0.8148    0.0020   0.0008  -0.00011 -0.00001    -0.02 ns     0.04
  d   21.2711   4.6079    0.1975   0.0827   0.02780 -0.00116    -0.79 cor   -8.30
  f    0.3409   0.0627   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  23.7967   6.1069    0.2010   0.0841   0.02773 -0.00117     3.98 v+c   -4.33
 E_band         3.45564286 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2894   9.0000             0.0060           -0.00018
 E_band         4.88406590 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968045635578383     
 <SCF>:   QEL    21.896540894378337     
 <SCF>:   QEL    22.989641240025048     
 <SCF>:   QEL    24.068277858453850     
 <SCF>:   QEL    13.011774390430123     
 <SCF>:   QEL    21.935755199702797     
 <SCF>:   QEL    23.026562536101540     
 <SCF>:   QEL    24.106855883925828     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10686   0.10686   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211413

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  6.3292D-06     B =  4.0450D-06
     rms-error for type  2:  V =  8.4437D-06     B =  6.9958D-06
     rms-error for type  3:  V =  8.7362D-06     B =  1.2735D-05
     rms-error for type  4:  V =  3.2417D-06     B =  5.0319D-05
     rms-error for type  5:  V =  9.5379D-06     B =  6.1855D-06
     rms-error for type  6:  V =  3.9024D-06     B =  9.7300D-06
     rms-error for type  7:  V =  3.1318D-06     B =  5.9850D-06
     rms-error for type  8:  V =  3.5156D-06     B =  1.1489D-04
     iter. 101     average:  V =  9.5379D-06     B =  1.1489D-04

     execution time for last iteration        13.730 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 101 ERR 0.954E-05 0.115E-03 EF  0.69921 -0.00000 D  30.289 M   0.0060  -0.0002
     ETOT      -3090.30211413    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388230     2     2    core     -
          Al     1  13   2  s  1/2      -6.751620     2     4    core     -
          Al     1  13   2  p  1/2      -3.994705
          Al     1  13   2  p  3/2      -3.962381     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622555     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689052
          Ti     2  22   2  p  3/2     -31.266052     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686582
          Ti     2  22   3  p  3/2      -1.638479     6    18    core     -

          V      3  23   1  s  1/2    -392.031507     2     2    core     -
          V      3  23   2  s  1/2     -42.986880     2     4    core     -
          V      3  23   2  p  1/2     -36.111235
          V      3  23   2  p  3/2     -35.590943     6    10    core     -
          V      3  23   3  s  1/2      -3.933658     2    12    core     -
          V      3  23   3  p  1/2      -2.077475
          V      3  23   3  p  3/2      -2.016043     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204683     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050059     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738276
          Cr     4  24   2  p  3/2     -40.104684     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489611     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459309
          Cr     4  24   3  p  3/2      -2.382600     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768314     2     4    core     -
          Al     5  13   2  p  1/2      -4.011599
          Al     5  13   2  p  3/2      -3.979246     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647139     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159804     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715427
          Ti     6  22   2  p  3/2     -31.292437     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391067     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705561
          Ti     6  22   3  p  3/2      -1.657300     6    18    core     -

          V      7  23   1  s  1/2    -392.054649     2     2    core     -
          V      7  23   2  s  1/2     -43.010599     2     4    core     -
          V      7  23   2  p  1/2     -36.134877
          V      7  23   2  p  3/2     -35.614588     6    10    core     -
          V      7  23   3  s  1/2      -3.953415     2    12    core     -
          V      7  23   3  p  1/2      -2.096149
          V      7  23   3  p  3/2      -2.034590     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219520     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063993     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752281
          Cr     8  24   2  p  3/2     -40.118682     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502005     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471109
          Cr     8  24   3  p  3/2      -2.394323     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823350      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38822578       345271.659     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162388       -23337.709    -1.000
   1   2s1/2  1/2  -1   3      -6.75161532        23337.706     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238599        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238262        -1181.650    -0.333
   1   2p1/2 -1/2   1   5      -3.99470299        -6005.126     0.333
   1   2p3/2  1/2  -2   3      -3.96237925         1181.032     0.333
   1   2p1/2  1/2   1   3      -3.99470636         6005.743    -0.333
   1   2p3/2  3/2  -2   2      -3.96237588         3544.024     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    -355.62255645     -1761355.419    -0.992
   2   1s1/2  1/2  -1   2    -355.62255444      1761355.427     0.992
                                                      0.008    -0.000

   2   2s1/2 -1/2  -1   8     -38.13324746      -154129.581    -0.999
   2   2s1/2  1/2  -1   3     -38.13316834       154130.004     0.999
                                                      0.423    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608386       -25846.396    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606280        -8616.555    -0.333
   2   2p1/2 -1/2   1   5     -31.68904205       -45066.997     0.332
   2   2p3/2  1/2  -2   3     -31.26604174         8614.400     0.333
   2   2p1/2  1/2   1   3     -31.68906271        45069.080    -0.332
   2   2p3/2  3/2  -2   2     -31.26602069        25846.467     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37061492       -21222.697    -1.000
   2   3s1/2  1/2  -1   3      -3.37038605        21222.617     1.000
                                                     -0.080     0.000

   2   3p3/2 -3/2  -2  14      -1.63859173        -2966.704    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851643         -992.824    -0.329
   2   3p1/2 -1/2   1   5      -1.68654443        -5183.739     0.329
   2   3p3/2  1/2  -2   3      -1.63844136          985.024     0.337
   2   3p1/2  1/2   1   3      -1.68661964         5191.559    -0.337
   2   3p3/2  3/2  -2   3      -1.63836652         2966.682     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.348
                                      (S)             0.351
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000160

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03150859     -2023733.264    -0.991
   3   1s1/2  1/2  -1   2    -392.03150500      2023733.326     0.991
                                                      0.062    -0.000

   3   2s1/2 -1/2  -1   7     -42.98710287      -180156.723    -0.998
   3   2s1/2  1/2  -1   3     -42.98665802       180159.164     0.998
                                                      2.441    -0.000

   3   2p3/2 -3/2  -2   9     -35.59111810       -30275.891    -0.998
   3   2p3/2 -1/2  -2   3     -35.59100116       -10097.738    -0.332
   3   2p1/2 -1/2   1   5     -36.11117779       -53007.980     0.331
   3   2p3/2  1/2  -2   3     -35.59088427        10086.338     0.333
   3   2p1/2  1/2   1   3     -36.11129226        53018.962    -0.332
   3   2p3/2  3/2  -2   3     -35.59076743        30276.304     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93423571       -25389.036    -1.000
   3   3s1/2  1/2  -1   3      -3.93307951        25388.276     1.000
                                                     -0.761     0.000

   3   3p3/2 -3/2  -2  14      -2.01660876        -3599.468    -1.000
   3   3p3/2 -1/2  -2   4      -2.01622694        -1218.926    -0.317
   3   3p1/2 -1/2   1   5      -2.07729090        -6303.154     0.317
   3   3p3/2  1/2  -2   3      -2.01584985         1181.660     0.349
   3   3p1/2  1/2   1   3      -2.07766912         6340.595    -0.349
   3   3p3/2  3/2  -2   3      -2.01547732         3599.289     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.734
                                      (S)             1.743
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000338

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20468718     -2312159.385    -0.990
   4   1s1/2  1/2  -1   2    -430.20467819      2312159.568     0.990
                                                      0.182    -0.000

   4   2s1/2 -1/2  -1   7     -48.05059898      -209106.038    -0.998
   4   2s1/2  1/2  -1   3     -48.04951868       209112.035     0.998
                                                      5.997    -0.000

   4   2p3/2 -3/2  -2   9     -40.10510754       -35186.001    -0.998
   4   2p3/2 -1/2  -2   3     -40.10482479       -11742.015    -0.331
   4   2p1/2 -1/2   1   5     -40.73813809       -61870.387     0.330
   4   2p3/2  1/2  -2   3     -40.10454229        11715.708     0.334
   4   2p1/2  1/2   1   3     -40.73841438        61895.666    -0.333
   4   2p3/2  3/2  -2   3     -40.10426003        35187.013     0.998
                                                     -0.015    -0.000

   4   3s1/2 -1/2  -1  11      -4.49088123       -29941.346    -1.000
   4   3s1/2  1/2  -1   3      -4.48834111        29938.769     1.000
                                                     -2.577     0.000

   4   3p3/2 -3/2  -2  14      -2.38383552        -4284.754    -1.000
   4   3p3/2 -1/2  -2   4      -2.38299423        -1468.817    -0.304
   4   3p1/2 -1/2   1   5      -2.45891386        -7521.460     0.304
   4   3p3/2  1/2  -2   4      -2.38217126         1391.148     0.361
   4   3p1/2  1/2   1   4      -2.45974054         7599.709    -0.361
   4   3p3/2  3/2  -2   3      -2.38136546         4284.173     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.586
                                      (S)             3.602
  *********************************************************


          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    -109.41085370      -345275.142    -0.997
   5   1s1/2  1/2  -1   2    -109.41085605       345275.149     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831380       -23350.202    -1.000
   5   2s1/2  1/2  -1   2      -6.76831501        23350.210     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924510        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924547        -1182.305    -0.333
   5   2p1/2 -1/2   1   6      -4.01159891        -6010.484     0.333
   5   2p3/2  1/2  -2   3      -3.97924583         1182.372     0.333
   5   2p1/2  1/2   1   3      -4.01159854         6010.415    -0.333
   5   2p3/2  3/2  -2   2      -3.97924620         3547.015     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    -355.64714133     -1761353.772    -0.992
   6   1s1/2  1/2  -1   2    -355.64713714      1761353.791     0.992
                                                      0.019    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981004      -154128.717    -0.999
   6   2s1/2  1/2  -1   2     -38.15979720       154128.767     0.999
                                                      0.050    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244330       -25845.895    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243933        -8615.503    -0.333
   6   2p1/2 -1/2   1   5     -31.71542485       -45066.887     0.332
   6   2p3/2  1/2  -2   3     -31.29243537         8615.096     0.333
   6   2p1/2  1/2   1   3     -31.71542878        45067.287    -0.332
   6   2p3/2  3/2  -2   2     -31.29243140        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108815       -21256.168    -1.000
   6   3s1/2  1/2  -1   3      -3.39104602        21256.197     1.000
                                                      0.029    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732273        -2974.428    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730776         -992.255    -0.332
   6   3p1/2 -1/2   1   5      -1.70555348        -5200.101     0.332
   6   3p3/2  1/2  -2   3      -1.65729280          990.704     0.334
   6   3p1/2  1/2   1   3      -1.70556838         5201.640    -0.334
   6   3p3/2  3/2  -2   3      -1.65727785         2974.441     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.097
                                      (S)             0.098
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000084

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465023     -2023733.578    -0.991
   7   1s1/2  1/2  -1   2    -392.05464762      2023733.569     0.991
                                                     -0.009     0.000

   7   2s1/2 -1/2  -1   7     -43.01051577      -180158.514    -0.998
   7   2s1/2  1/2  -1   3     -43.01068154       180157.585     0.998
                                                     -0.929     0.000

   7   2p3/2 -3/2  -2   9     -35.61452320       -30276.050    -0.998
   7   2p3/2 -1/2  -2   3     -35.61456623       -10089.893    -0.333
   7   2p1/2 -1/2   1   5     -36.13489819       -53015.260     0.332
   7   2p3/2  1/2  -2   3     -35.61460926        10094.089     0.332
   7   2p1/2  1/2   1   3     -36.13485608        53011.224    -0.332
   7   2p3/2  3/2  -2   2     -35.61465230        30275.893     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95320256       -25413.771    -1.000
   7   3s1/2  1/2  -1   3      -3.95362803        25414.094     1.000
                                                      0.323    -0.000

   7   3p3/2 -3/2  -2  14      -2.03438323        -3605.500    -1.000
   7   3p3/2 -1/2  -2   4      -2.03452053        -1195.103    -0.339
   7   3p1/2 -1/2   1   5      -2.09621880        -6339.636     0.339
   7   3p3/2  1/2  -2   3      -2.03465844         1208.724     0.327
   7   3p1/2  1/2   1   3      -2.09608039         6325.935    -0.327
   7   3p3/2  3/2  -2   3      -2.03479697         3605.581     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.612
                                      (S)            -0.615
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000081

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21951440     -2312162.357    -0.990
   8   1s1/2  1/2  -1   2    -430.21952636      2312161.954     0.990
                                                     -0.403     0.000

   8   2s1/2 -1/2  -1   7     -48.06275491      -209117.172    -0.998
   8   2s1/2  1/2  -1   3     -48.06523194       209103.380     0.998
                                                    -13.792     0.000

   8   2p3/2 -3/2  -2   9     -40.11771218       -35187.984    -0.998
   8   2p3/2 -1/2  -2   3     -40.11835765       -11698.963    -0.335
   8   2p1/2 -1/2   1   5     -40.75259857       -61912.398     0.334
   8   2p3/2  1/2  -2   3     -40.11900440        11759.188     0.330
   8   2p1/2  1/2   1   3     -40.75196614        61854.537    -0.329
   8   2p3/2  3/2  -2   3     -40.11965244        35185.655     0.998
                                                      0.035     0.000

   8   3s1/2 -1/2  -1  11      -4.49910157       -29950.128    -1.000
   8   3s1/2  1/2  -1   3      -4.50490870        29956.140     1.000
                                                      6.013    -0.000

   8   3p3/2 -3/2  -2  14      -2.39150195        -4287.279    -1.000
   8   3p3/2 -1/2  -2   4      -2.39329271        -1349.964    -0.396
   8   3p1/2 -1/2   1   5      -2.47214394        -7648.354     0.396
   8   3p3/2  1/2  -2   4      -2.39516915         1527.688     0.265
   8   3p1/2  1/2   1   4      -2.47025884         7469.270    -0.265
   8   3p3/2  3/2  -2   3      -2.39714486         4288.639     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.147
                                      (S)            -8.183
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000549


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324739424
                  INT       -0.0324739424     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000620087
                  INT       -0.0000620087     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000015553
                  INT        0.0000015553     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240729320
                  INT       -0.0240729320     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001956360
                  INT       -0.0001956360     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000368083
                  INT       -0.0000368083     RAT   1.0000000000
 IT   3  charge   DNS        0.0010787167
                  INT        0.0010787167     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012501816
                  INT       -0.0012501816     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000239385
                  INT        0.0000239385     RAT   1.0000000000
 IT   4  charge   DNS        0.0152136981
                  INT        0.0152136981     RAT   1.0000000000
 IT   4  spin     DNS       -0.0013806988
                  INT       -0.0013806988     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000040266
                  INT       -0.0000040266     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305541
                  INT       -0.0329305541     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000714401
                  INT       -0.0000714401     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000025
                  INT       -0.0000000025     RAT   1.0000000133
 IT   6  charge   DNS       -0.0499934878
                  INT       -0.0499934878     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003155231
                  INT       -0.0003155231     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000066258
                  INT        0.0000066258     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436066678
                  INT       -0.0436066678     RAT   1.0000000000
 IT   7  spin     DNS        0.0000109022
                  INT        0.0000109022     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000260622
                  INT       -0.0000260622     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277312400
                  INT       -0.0277312400     RAT   1.0000000000
 IT   8  spin     DNS        0.0021124254
                  INT        0.0021124254     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001308051
                  INT       -0.0001308051     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000063116
 <SCF>:     TOTDOSEF    30.2893384152  TOTDOSEFX   30.2893384152

 <CHRDNS>:  TOTNOS       9.0000063116  DQ           0.0000063116
 <CHRDNS>:  TOTDOS      30.2893384152  TOTDOSX     30.2893384152


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000631 els.
 E_F CORRECTION     -0.00000021
 NEW FERMI ENERGY    0.69920664


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.64 s      0.00
  p    1.5607   1.5347    0.0052  -0.0004   0.00019 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0105   0.0003  -0.00053 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0023   0.0002  -0.00012  0.00000   -0.00
 sum   3.5361   2.9680    0.0185  -0.0000  -0.00046 -0.00001    -0.64 v+c   -0.64
 E_band         1.28632369 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.88 s      0.35
  p    2.6623   0.6619   -0.0081  -0.0002   0.00005 -0.00002    -0.02 ns    -0.00
  d   17.3167   2.6044   -0.2431  -0.0036   0.01151 -0.00014    -0.02 cor    0.35
  f    0.3788   0.0666    0.0022   0.0002  -0.00009  0.00001   -0.00
 sum  20.5235   3.8965   -0.2489  -0.0038   0.01148 -0.00015    -0.92 v+c   -0.57
 E_band         2.21885273 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0003  -0.00000  0.00000    -1.87 s      1.74
  p    2.4761   0.7278   -0.0045  -0.0005   0.00010 -0.00001    -0.01 ns    -0.01
  d   17.7915   3.5920   -0.1295  -0.0178   0.00445  0.00025     0.13 cor    1.73
  f    0.3654   0.0633    0.0021   0.0002  -0.00009  0.00000   -0.00
 sum  20.7936   4.9896   -0.1316  -0.0185   0.00445  0.00025    -1.74 v+c   -0.01
 E_band         2.86840185 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0003  -0.0005  -0.00000  0.00000    -2.95 s      3.60
  p    2.4092   0.7692   -0.0028  -0.0008   0.00011 -0.00001    -0.00 ns    -0.02
  d   16.2508   4.5988    0.0913  -0.0357  -0.00793  0.00031     0.27 cor    3.59
  f    0.3523   0.0605    0.0021   0.0002  -0.00009  0.00000   -0.00
 sum  19.1723   6.0683    0.0909  -0.0368  -0.00791  0.00031    -2.69 v+c    0.90
 E_band         3.50215857 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0023   0.0001  -0.00000 -0.00000     0.45 s      0.01
  p    1.4921   1.5392    0.0056  -0.0001  -0.00010  0.00000     0.00 ns     0.00
  d    1.9191   0.3695   -0.0047  -0.0006   0.00039 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0007  -0.0002   0.00003 -0.00000    0.00
 sum   3.9892   3.0118    0.0024  -0.0007   0.00032  0.00000     0.46 v+c    0.48
 E_band         1.26496497 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0020  -0.0001  -0.00000  0.00000    -0.24 s      0.10
  p    2.0717   0.7246    0.0026  -0.0005  -0.00013  0.00000     0.01 ns    -0.00
  d   11.9314   2.5905    0.0871  -0.0009  -0.00398  0.00004     0.01 cor    0.10
  f    0.3699   0.0687   -0.0006  -0.0002   0.00003 -0.00000    0.00
 sum  14.5897   3.9358    0.0910  -0.0017  -0.00407  0.00004    -0.21 v+c   -0.12
 E_band         2.16197770 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0020   0.0000  -0.00000 -0.00000     0.32 s     -0.61
  p    1.9748   0.7830    0.0031  -0.0003  -0.00013  0.00000     0.01 ns     0.00
  d   16.7926   3.5852    0.1586   0.0064  -0.00509 -0.00018    -0.07 cor   -0.61
  f    0.3550   0.0657   -0.0006  -0.0002   0.00003 -0.00000    0.00
 sum  19.3415   5.0266    0.1631   0.0059  -0.00519 -0.00018     0.25 v+c   -0.36
 E_band         2.80459291 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0020   0.0008  -0.00000 -0.00000     4.69 s     -8.18
  p    1.9597   0.8148    0.0020   0.0008  -0.00011 -0.00000    -0.02 ns     0.04
  d   21.2715   4.6079    0.1939   0.0811   0.02729 -0.00114    -0.78 cor   -8.15
  f    0.3409   0.0627   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  23.7970   6.1069    0.1973   0.0826   0.02721 -0.00114     3.90 v+c   -4.25
 E_band         3.45564489 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2893   9.0000             0.0059           -0.00018
 E_band         4.88406504 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968045555476028     
 <SCF>:   QEL    21.896541581145822     
 <SCF>:   QEL    22.989641431040688     
 <SCF>:   QEL    24.068278139393655     
 <SCF>:   QEL    13.011774425424942     
 <SCF>:   QEL    21.935755019933708     
 <SCF>:   QEL    23.026561814424742     
 <SCF>:   QEL    24.106856450957309     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195   0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93576  -0.06424  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10686   0.10686   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211414

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.1767D-05     B =  4.4521D-06
     rms-error for type  2:  V =  1.4678D-05     B =  1.0518D-05
     rms-error for type  3:  V =  1.2046D-05     B =  1.7596D-05
     rms-error for type  4:  V =  4.4448D-06     B =  5.0559D-05
     rms-error for type  5:  V =  1.5123D-05     B =  6.9075D-06
     rms-error for type  6:  V =  7.1431D-06     B =  5.9173D-06
     rms-error for type  7:  V =  6.2492D-06     B =  3.5123D-06
     rms-error for type  8:  V =  5.9319D-06     B =  1.0890D-04
     iter. 102     average:  V =  1.5123D-05     B =  1.0890D-04

     execution time for last iteration        13.784 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 102 ERR 0.151E-04 0.109E-03 EF  0.69921 -0.00000 D  30.289 M   0.0059  -0.0002
     ETOT      -3090.30211414    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388231     2     2    core     -
          Al     1  13   2  s  1/2      -6.751620     2     4    core     -
          Al     1  13   2  p  1/2      -3.994705
          Al     1  13   2  p  3/2      -3.962381     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622557     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689053
          Ti     2  22   2  p  3/2     -31.266053     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686582
          Ti     2  22   3  p  3/2      -1.638479     6    18    core     -

          V      3  23   1  s  1/2    -392.031509     2     2    core     -
          V      3  23   2  s  1/2     -42.986881     2     4    core     -
          V      3  23   2  p  1/2     -36.111236
          V      3  23   2  p  3/2     -35.590944     6    10    core     -
          V      3  23   3  s  1/2      -3.933658     2    12    core     -
          V      3  23   3  p  1/2      -2.077476
          V      3  23   3  p  3/2      -2.016043     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204685     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050060     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738277
          Cr     4  24   2  p  3/2     -40.104685     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489611     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459310
          Cr     4  24   3  p  3/2      -2.382601     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768314     2     4    core     -
          Al     5  13   2  p  1/2      -4.011599
          Al     5  13   2  p  3/2      -3.979246     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647140     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159804     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715427
          Ti     6  22   2  p  3/2     -31.292438     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391067     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705561
          Ti     6  22   3  p  3/2      -1.657300     6    18    core     -

          V      7  23   1  s  1/2    -392.054649     2     2    core     -
          V      7  23   2  s  1/2     -43.010599     2     4    core     -
          V      7  23   2  p  1/2     -36.134877
          V      7  23   2  p  3/2     -35.614588     6    10    core     -
          V      7  23   3  s  1/2      -3.953416     2    12    core     -
          V      7  23   3  p  1/2      -2.096149
          V      7  23   3  p  3/2      -2.034590     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219524     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063996     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752284
          Cr     8  24   2  p  3/2     -40.118685     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502007     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471110
          Cr     8  24   3  p  3/2      -2.394325     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823445      -345271.654    -0.997
   1   1s1/2  1/2  -1   2    -109.38822692       345271.659     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162416       -23337.709    -1.000
   1   2s1/2  1/2  -1   3      -6.75161580        23337.706     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238626        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238297        -1181.643    -0.333
   1   2p1/2 -1/2   1   5      -3.99470343        -6005.133     0.333
   1   2p3/2  1/2  -2   3      -3.96237969         1181.040     0.333
   1   2p1/2  1/2   1   3      -3.99470671         6005.736    -0.333
   1   2p3/2  3/2  -2   2      -3.96237640         3544.024     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    -355.62255810     -1761355.420    -0.992
   2   1s1/2  1/2  -1   2    -355.62255616      1761355.428     0.992
                                                      0.008    -0.000

   2   2s1/2 -1/2  -1   8     -38.13324733      -154129.588    -0.999
   2   2s1/2  1/2  -1   3     -38.13316982       154130.002     0.999
                                                      0.415    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608400       -25846.397    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606337        -8616.533    -0.333
   2   2p1/2 -1/2   1   5     -31.68904306       -45067.020     0.332
   2   2p3/2  1/2  -2   3     -31.26604274         8614.422     0.333
   2   2p1/2  1/2   1   3     -31.68906329        45069.060    -0.332
   2   2p3/2  3/2  -2   2     -31.26602212        25846.467     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37061247       -21222.697    -1.000
   2   3s1/2  1/2  -1   3      -3.37038816        21222.619     1.000
                                                     -0.078     0.000

   2   3p3/2 -3/2  -2  14      -1.63858930        -2966.704    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851549         -992.746    -0.329
   2   3p1/2 -1/2   1   5      -1.68654497        -5183.818     0.329
   2   3p3/2  1/2  -2   3      -1.63844191          985.101     0.337
   2   3p1/2  1/2   1   3      -1.68661869         5191.482    -0.337
   2   3p3/2  3/2  -2   3      -1.63836856         2966.682     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.342
                                      (S)             0.344
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000157

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151029     -2023733.266    -0.991
   3   1s1/2  1/2  -1   2    -392.03150680      2023733.326     0.991
                                                      0.061    -0.000

   3   2s1/2 -1/2  -1   7     -42.98709714      -180156.761    -0.998
   3   2s1/2  1/2  -1   3     -42.98666559       180159.130     0.998
                                                      2.368    -0.000

   3   2p3/2 -3/2  -2   9     -35.59111387       -30275.897    -0.998
   3   2p3/2 -1/2  -2   3     -35.59100043       -10097.567    -0.332
   3   2p1/2 -1/2   1   5     -36.11118051       -53008.145     0.331
   3   2p3/2  1/2  -2   3     -35.59088703        10086.508     0.333
   3   2p1/2  1/2   1   3     -36.11129156        53018.798    -0.332
   3   2p3/2  3/2  -2   3     -35.59077368        30276.298     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93421866       -25389.026    -1.000
   3   3s1/2  1/2  -1   3      -3.93309701        25388.288     1.000
                                                     -0.738     0.000

   3   3p3/2 -3/2  -2  14      -2.01659206        -3599.466    -1.000
   3   3p3/2 -1/2  -2   4      -2.01622179        -1218.340    -0.317
   3   3p1/2 -1/2   1   5      -2.07729649        -6303.744     0.317
   3   3p3/2  1/2  -2   3      -2.01585596         1182.188     0.349
   3   3p1/2  1/2   1   3      -2.07766341         6340.065    -0.349
   3   3p3/2  3/2  -2   3      -2.01549443         3599.292     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.682
                                      (S)             1.691
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000328

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20468932     -2312159.390    -0.990
   4   1s1/2  1/2  -1   2    -430.20468061      2312159.566     0.990
                                                      0.176    -0.000

   4   2s1/2 -1/2  -1   7     -48.05058239      -209106.140    -0.998
   4   2s1/2  1/2  -1   3     -48.04953801       209111.938     0.998
                                                      5.798    -0.000

   4   2p3/2 -3/2  -2   9     -40.10509493       -35186.018    -0.998
   4   2p3/2 -1/2  -2   3     -40.10482159       -11741.576    -0.332
   4   2p1/2 -1/2   1   5     -40.73814416       -61870.810     0.330
   4   2p3/2  1/2  -2   3     -40.10454848        11716.144     0.334
   4   2p1/2  1/2   1   3     -40.73841126        61895.249    -0.333
   4   2p3/2  3/2  -2   3     -40.10427560        35186.997     0.998
                                                     -0.015    -0.000

   4   3s1/2 -1/2  -1  11      -4.49083937       -29941.303    -1.000
   4   3s1/2  1/2  -1   3      -4.48838356        29938.814     1.000
                                                     -2.490     0.000

   4   3p3/2 -3/2  -2  14      -2.38379483        -4284.744    -1.000
   4   3p3/2 -1/2  -2   4      -2.38298202        -1467.409    -0.305
   4   3p1/2 -1/2   1   5      -2.45892668        -7522.879     0.305
   4   3p3/2  1/2  -2   4      -2.38218632         1392.318     0.360
   4   3p1/2  1/2   1   4      -2.45972596         7598.530    -0.360
   4   3p3/2  3/2  -2   3      -2.38140669         4284.183     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.468
                                      (S)             3.484
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000286

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085408      -345275.143    -0.997
   5   1s1/2  1/2  -1   2    -109.41085631       345275.149     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831382       -23350.202    -1.000
   5   2s1/2  1/2  -1   2      -6.76831495        23350.209     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924512        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924546        -1182.308    -0.333
   5   2p1/2 -1/2   1   6      -4.01159886        -6010.481     0.333
   5   2p3/2  1/2  -2   3      -3.97924579         1182.369     0.333
   5   2p1/2  1/2   1   3      -4.01159853         6010.419    -0.333
   5   2p3/2  3/2  -2   2      -3.97924612         3547.015     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    -355.64714170     -1761353.773    -0.992
   6   1s1/2  1/2  -1   2    -355.64713762      1761353.791     0.992
                                                      0.018    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981014      -154128.718    -0.999
   6   2s1/2  1/2  -1   2     -38.15979769       154128.766     0.999
                                                      0.048    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244343       -25845.895    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243958        -8615.497    -0.333
   6   2p1/2 -1/2   1   5     -31.71542522       -45066.894     0.332
   6   2p3/2  1/2  -2   3     -31.29243573         8615.102     0.333
   6   2p1/2  1/2   1   3     -31.71542903        45067.281    -0.332
   6   2p3/2  3/2  -2   2     -31.29243189        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108760       -21256.168    -1.000
   6   3s1/2  1/2  -1   3      -3.39104678        21256.196     1.000
                                                      0.028    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732214        -2974.429    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730764         -992.231    -0.332
   6   3p1/2 -1/2   1   5      -1.70555382        -5200.125     0.332
   6   3p3/2  1/2  -2   3      -1.65729315          990.728     0.334
   6   3p1/2  1/2   1   3      -1.70556825         5201.616    -0.334
   6   3p3/2  3/2  -2   3      -1.65727866         2974.440     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.094
                                      (S)             0.095
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000081

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465063     -2023733.578    -0.991
   7   1s1/2  1/2  -1   2    -392.05464810      2023733.569     0.991
                                                     -0.008     0.000

   7   2s1/2 -1/2  -1   7     -43.01052039      -180158.490    -0.998
   7   2s1/2  1/2  -1   3     -43.01067765       180157.609     0.998
                                                     -0.881     0.000

   7   2p3/2 -3/2  -2   9     -35.61452689       -30276.046    -0.998
   7   2p3/2 -1/2  -2   3     -35.61456770       -10090.001    -0.333
   7   2p1/2 -1/2   1   5     -36.13489747       -53015.157     0.332
   7   2p3/2  1/2  -2   3     -35.61460852        10093.981     0.333
   7   2p1/2  1/2   1   3     -36.13485753        53011.328    -0.332
   7   2p3/2  3/2  -2   2     -35.61464934        30275.897     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95321376       -25413.779    -1.000
   7   3s1/2  1/2  -1   3      -3.95361730        25414.086     1.000
                                                      0.307    -0.000

   7   3p3/2 -3/2  -2  14      -2.03439416        -3605.502    -1.000
   7   3p3/2 -1/2  -2   4      -2.03452440        -1195.448    -0.339
   7   3p1/2 -1/2   1   5      -2.09621541        -6339.289     0.339
   7   3p3/2  1/2  -2   3      -2.03465518         1208.366     0.328
   7   3p1/2  1/2   1   3      -2.09608415         6326.295    -0.327
   7   3p3/2  3/2  -2   3      -2.03478654         3605.579     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.580
                                      (S)            -0.583
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000077

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21951782     -2312162.352    -0.990
   8   1s1/2  1/2  -1   2    -430.21952945      2312161.960     0.990
                                                     -0.392     0.000

   8   2s1/2 -1/2  -1   7     -48.06279218      -209116.982    -0.998
   8   2s1/2  1/2  -1   3     -48.06520040       209103.573     0.998
                                                    -13.409     0.000

   8   2p3/2 -3/2  -2   9     -40.11774205       -35187.952    -0.998
   8   2p3/2 -1/2  -2   3     -40.11836962       -11699.792    -0.335
   8   2p1/2 -1/2   1   5     -40.75259264       -61911.602     0.334
   8   2p3/2  1/2  -2   3     -40.11899841        11758.344     0.330
   8   2p1/2  1/2   1   3     -40.75197778        61855.349    -0.329
   8   2p3/2  3/2  -2   3     -40.11962841        35185.687     0.998
                                                      0.034     0.000

   8   3s1/2 -1/2  -1  11      -4.49918382       -29950.215    -1.000
   8   3s1/2  1/2  -1   3      -4.50482949        29956.062     1.000
                                                      5.847    -0.000

   8   3p3/2 -3/2  -2  14      -2.39158183        -4287.299    -1.000
   8   3p3/2 -1/2  -2   4      -2.39332516        -1351.926    -0.394
   8   3p1/2 -1/2   1   5      -2.47211421        -7646.375     0.394
   8   3p3/2  1/2  -2   4      -2.39514965         1524.686     0.267
   8   3p1/2  1/2   1   4      -2.47028129         7472.292    -0.267
   8   3p3/2  3/2  -2   3      -2.39706779         4288.621     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -7.920
                                      (S)            -7.954
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000534


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324740656
                  INT       -0.0324740656     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000602818
                  INT       -0.0000602818     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000015095
                  INT        0.0000015095     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240716660
                  INT       -0.0240716660     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001909933
                  INT       -0.0001909933     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000357409
                  INT       -0.0000357409     RAT   1.0000000000
 IT   3  charge   DNS        0.0010789929
                  INT        0.0010789929     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012135261
                  INT       -0.0012135261     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000231949
                  INT        0.0000231949     RAT   1.0000000000
 IT   4  charge   DNS        0.0152144012
                  INT        0.0152144012     RAT   1.0000000000
 IT   4  spin     DNS       -0.0013397568
                  INT       -0.0013397568     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000038558
                  INT       -0.0000038558     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305321
                  INT       -0.0329305321     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000694195
                  INT       -0.0000694195     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000089
                  INT       -0.0000000089     RAT   1.0000000046
 IT   6  charge   DNS       -0.0499934587
                  INT       -0.0499934587     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003067049
                  INT       -0.0003067049     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000063822
                  INT        0.0000063822     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436071626
                  INT       -0.0436071626     RAT   1.0000000000
 IT   7  spin     DNS        0.0000078816
                  INT        0.0000078816     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000251902
                  INT       -0.0000251902     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277337353
                  INT       -0.0277337353     RAT   1.0000000000
 IT   8  spin     DNS        0.0020513944
                  INT        0.0020513944     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001271038
                  INT       -0.0001271038     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000036714
 <SCF>:     TOTDOSEF    30.2892984562  TOTDOSEFX   30.2892984562

 <CHRDNS>:  TOTNOS       9.0000036714  DQ           0.0000036714
 <CHRDNS>:  TOTDOS      30.2892984562  TOTDOSX     30.2892984562


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000367 els.
 E_F CORRECTION     -0.00000012
 NEW FERMI ENERGY    0.69920652


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0005  -0.0002  -0.00000  0.00000    -0.62 s      0.00
  p    1.5607   1.5347    0.0050  -0.0004   0.00019 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0102   0.0003  -0.00052 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0022   0.0002  -0.00012  0.00000   -0.00
 sum   3.5361   2.9680    0.0179  -0.0000  -0.00045 -0.00001    -0.63 v+c   -0.62
 E_band         1.28632314 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.86 s      0.34
  p    2.6623   0.6619   -0.0079  -0.0002   0.00005 -0.00001    -0.02 ns    -0.00
  d   17.3166   2.6044   -0.2359  -0.0036   0.01118 -0.00014    -0.02 cor    0.34
  f    0.3788   0.0666    0.0021   0.0002  -0.00009  0.00001   -0.00
 sum  20.5233   3.8965   -0.2415  -0.0037   0.01115 -0.00014    -0.90 v+c   -0.56
 E_band         2.21885264 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0003  -0.00000  0.00000    -1.81 s      1.69
  p    2.4761   0.7278   -0.0044  -0.0005   0.00009 -0.00001    -0.01 ns    -0.01
  d   17.7914   3.5920   -0.1256  -0.0173   0.00433  0.00025     0.13 cor    1.68
  f    0.3654   0.0633    0.0021   0.0002  -0.00009  0.00000   -0.00
 sum  20.7934   4.9896   -0.1277  -0.0179   0.00433  0.00024    -1.69 v+c   -0.01
 E_band         2.86840113 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0003  -0.0005  -0.00000  0.00000    -2.86 s      3.48
  p    2.4091   0.7692   -0.0027  -0.0007   0.00010 -0.00001    -0.00 ns    -0.02
  d   16.2508   4.5988    0.0882  -0.0346  -0.00764  0.00030     0.26 cor    3.47
  f    0.3523   0.0605    0.0020   0.0002  -0.00009  0.00000   -0.00
 sum  19.1723   6.0683    0.0878  -0.0356  -0.00763  0.00030    -2.61 v+c    0.86
 E_band         3.50215917 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0022   0.0001  -0.00000 -0.00000     0.44 s      0.01
  p    1.4921   1.5392    0.0054  -0.0001  -0.00010  0.00000     0.00 ns     0.00
  d    1.9191   0.3695   -0.0046  -0.0006   0.00037 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0007  -0.0002   0.00003 -0.00000    0.00
 sum   3.9892   3.0118    0.0023  -0.0007   0.00031  0.00000     0.45 v+c    0.46
 E_band         1.26496447 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0019  -0.0001  -0.00000  0.00000    -0.23 s      0.09
  p    2.0717   0.7246    0.0025  -0.0005  -0.00012  0.00000     0.01 ns    -0.00
  d   11.9313   2.5905    0.0844  -0.0009  -0.00385  0.00004     0.01 cor    0.09
  f    0.3699   0.0687   -0.0006  -0.0002   0.00003 -0.00000    0.00
 sum  14.5896   3.9358    0.0882  -0.0016  -0.00394  0.00004    -0.21 v+c   -0.11
 E_band         2.16197681 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0019   0.0000  -0.00000 -0.00000     0.30 s     -0.58
  p    1.9748   0.7830    0.0030  -0.0003  -0.00012  0.00000     0.01 ns     0.00
  d   16.7925   3.5852    0.1537   0.0061  -0.00494 -0.00017    -0.07 cor   -0.58
  f    0.3550   0.0657   -0.0006  -0.0002   0.00003 -0.00000    0.00
 sum  19.3414   5.0266    0.1580   0.0056  -0.00503 -0.00017     0.24 v+c   -0.34
 E_band         2.80459177 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6215    0.0019   0.0008  -0.00000 -0.00000     4.56 s     -7.95
  p    1.9597   0.8148    0.0019   0.0008  -0.00010 -0.00000    -0.02 ns     0.03
  d   21.2720   4.6079    0.1882   0.0788   0.02654 -0.00111    -0.76 cor   -7.92
  f    0.3409   0.0627   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  23.7975   6.1069    0.1916   0.0802   0.02647 -0.00111     3.79 v+c   -4.13
 E_band         3.45564936 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2893   9.0000             0.0057           -0.00018
 E_band         4.88406511 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968045464815104     
 <SCF>:   QEL    21.896541098769447     
 <SCF>:   QEL    22.989641183038923     
 <SCF>:   QEL    24.068278099566644     
 <SCF>:   QEL    13.011773717769467     
 <SCF>:   QEL    21.935754338135773     
 <SCF>:   QEL    23.026561671198287     
 <SCF>:   QEL    24.106858690235519     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195   0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10686   0.10686   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211414

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.3608D-05     B =  4.6438D-06
     rms-error for type  2:  V =  7.8296D-06     B =  1.3830D-05
     rms-error for type  3:  V =  1.1533D-05     B =  1.5329D-05
     rms-error for type  4:  V =  4.0735D-06     B =  4.6788D-05
     rms-error for type  5:  V =  1.4655D-05     B =  7.0633D-06
     rms-error for type  6:  V =  4.5318D-06     B =  3.4107D-06
     rms-error for type  7:  V =  5.1705D-06     B =  8.1641D-06
     rms-error for type  8:  V =  1.1713D-05     B =  1.0616D-04
     iter. 103     average:  V =  1.4655D-05     B =  1.0616D-04

     execution time for last iteration        13.739 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 103 ERR 0.147E-04 0.106E-03 EF  0.69921 -0.00000 D  30.289 M   0.0057  -0.0002
     ETOT      -3090.30211414    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751620     2     4    core     -
          Al     1  13   2  p  1/2      -3.994705
          Al     1  13   2  p  3/2      -3.962382     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622558     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266053     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686581
          Ti     2  22   3  p  3/2      -1.638479     6    18    core     -

          V      3  23   1  s  1/2    -392.031510     2     2    core     -
          V      3  23   2  s  1/2     -42.986882     2     4    core     -
          V      3  23   2  p  1/2     -36.111237
          V      3  23   2  p  3/2     -35.590945     6    10    core     -
          V      3  23   3  s  1/2      -3.933658     2    12    core     -
          V      3  23   3  p  1/2      -2.077476
          V      3  23   3  p  3/2      -2.016043     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204686     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050061     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738279
          Cr     4  24   2  p  3/2     -40.104686     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489612     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459310
          Cr     4  24   3  p  3/2      -2.382601     6    18    core     -

          Al     5  13   1  s  1/2    -109.410856     2     2    core     -
          Al     5  13   2  s  1/2      -6.768314     2     4    core     -
          Al     5  13   2  p  1/2      -4.011599
          Al     5  13   2  p  3/2      -3.979246     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647140     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159804     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715427
          Ti     6  22   2  p  3/2     -31.292438     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391067     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705561
          Ti     6  22   3  p  3/2      -1.657300     6    18    core     -

          V      7  23   1  s  1/2    -392.054649     2     2    core     -
          V      7  23   2  s  1/2     -43.010599     2     4    core     -
          V      7  23   2  p  1/2     -36.134878
          V      7  23   2  p  3/2     -35.614588     6    10    core     -
          V      7  23   3  s  1/2      -3.953416     2    12    core     -
          V      7  23   3  p  1/2      -2.096149
          V      7  23   3  p  3/2      -2.034591     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219527     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064000     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752288
          Cr     8  24   2  p  3/2     -40.118689     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502008     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471112
          Cr     8  24   3  p  3/2      -2.394326     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823541      -345271.655    -0.997
   1   1s1/2  1/2  -1   2    -109.38822812       345271.661     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162436       -23337.709    -1.000
   1   2s1/2  1/2  -1   3      -6.75161627        23337.706     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238645        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238326        -1181.634    -0.333
   1   2p1/2 -1/2   1   5      -3.99470381        -6005.143     0.333
   1   2p3/2  1/2  -2   3      -3.96238008         1181.049     0.333
   1   2p1/2  1/2   1   3      -3.99470700         6005.726    -0.333
   1   2p3/2  3/2  -2   2      -3.96237689         3544.024     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    -355.62255903     -1761355.422    -0.992
   2   1s1/2  1/2  -1   2    -355.62255719      1761355.429     0.992
                                                      0.008    -0.000

   2   2s1/2 -1/2  -1   8     -38.13324664      -154129.594    -0.999
   2   2s1/2  1/2  -1   3     -38.13317107       154129.999     0.999
                                                      0.405    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608357       -25846.398    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606346        -8616.507    -0.333
   2   2p1/2 -1/2   1   5     -31.68904367       -45067.046     0.332
   2   2p3/2  1/2  -2   3     -31.26604335         8614.449     0.333
   2   2p1/2  1/2   1   3     -31.68906339        45069.035    -0.332
   2   2p3/2  3/2  -2   2     -31.26602325        25846.467     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37060941       -21222.697    -1.000
   2   3s1/2  1/2  -1   3      -3.37039060        21222.621     1.000
                                                     -0.076     0.000

   2   3p3/2 -3/2  -2  14      -1.63858628        -2966.703    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851428         -992.651    -0.329
   2   3p1/2 -1/2   1   5      -1.68654554        -5183.913     0.329
   2   3p3/2  1/2  -2   3      -1.63844250          985.193     0.337
   2   3p1/2  1/2   1   3      -1.68661746         5191.390    -0.337
   2   3p3/2  3/2  -2   3      -1.63837094         2966.683     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.334
                                      (S)             0.336
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000153

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151152     -2023733.268    -0.991
   3   1s1/2  1/2  -1   2    -392.03150817      2023733.327     0.991
                                                      0.058    -0.000

   3   2s1/2 -1/2  -1   7     -42.98709061      -180156.802    -0.998
   3   2s1/2  1/2  -1   3     -42.98667355       180159.091     0.998
                                                      2.289    -0.000

   3   2p3/2 -3/2  -2   9     -35.59110892       -30275.904    -0.998
   3   2p3/2 -1/2  -2   3     -35.59099929       -10097.381    -0.332
   3   2p1/2 -1/2   1   5     -36.11118315       -53008.325     0.331
   3   2p3/2  1/2  -2   3     -35.59088971        10086.694     0.333
   3   2p1/2  1/2   1   3     -36.11129047        53018.620    -0.332
   3   2p3/2  3/2  -2   3     -35.59078017        30276.291     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93420000       -25389.014    -1.000
   3   3s1/2  1/2  -1   3      -3.93311603        25388.301     1.000
                                                     -0.713     0.000

   3   3p3/2 -3/2  -2  14      -2.01657378        -3599.463    -1.000
   3   3p3/2 -1/2  -2   4      -2.01621610        -1217.701    -0.318
   3   3p1/2 -1/2   1   5      -2.07730253        -6304.385     0.318
   3   3p3/2  1/2  -2   3      -2.01586256         1182.764     0.348
   3   3p1/2  1/2   1   3      -2.07765713         6339.486    -0.348
   3   3p3/2  3/2  -2   3      -2.01551303         3599.295     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.625
                                      (S)             1.634
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000317

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20469066     -2312159.394    -0.990
   4   1s1/2  1/2  -1   2    -430.20468229      2312159.563     0.990
                                                      0.169    -0.000

   4   2s1/2 -1/2  -1   7     -48.05056185      -209106.262    -0.998
   4   2s1/2  1/2  -1   3     -48.04956070       209111.820     0.998
                                                      5.557    -0.000

   4   2p3/2 -3/2  -2   9     -40.10507912       -35186.039    -0.998
   4   2p3/2 -1/2  -2   3     -40.10481710       -11741.048    -0.332
   4   2p1/2 -1/2   1   5     -40.73815081       -61871.318     0.331
   4   2p3/2  1/2  -2   3     -40.10455529        11716.668     0.334
   4   2p1/2  1/2   1   3     -40.73840686        61894.745    -0.333
   4   2p3/2  3/2  -2   3     -40.10429368        35186.977     0.998
                                                     -0.014    -0.000

   4   3s1/2 -1/2  -1  11      -4.49078893       -29941.252    -1.000
   4   3s1/2  1/2  -1   3      -4.48843456        29938.867     1.000
                                                     -2.384     0.000

   4   3p3/2 -3/2  -2  14      -2.38374580        -4284.732    -1.000
   4   3p3/2 -1/2  -2   4      -2.38296721        -1465.720    -0.306
   4   3p1/2 -1/2   1   5      -2.45894208        -7524.580     0.306
   4   3p3/2  1/2  -2   4      -2.38220433         1393.731     0.359
   4   3p1/2  1/2   1   4      -2.45970840         7597.106    -0.359
   4   3p3/2  3/2  -2   3      -2.38145623         4284.195     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.327
                                      (S)             3.342
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000275

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085469      -345275.144    -0.997
   5   1s1/2  1/2  -1   2    -109.41085679       345275.150     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831392       -23350.201    -1.000
   5   2s1/2  1/2  -1   2      -6.76831494        23350.209     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924521        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924551        -1182.311    -0.333
   5   2p1/2 -1/2   1   6      -4.01159888        -6010.478     0.333
   5   2p3/2  1/2  -2   3      -3.97924581         1182.365     0.333
   5   2p1/2  1/2   1   3      -4.01159858         6010.422    -0.333
   5   2p3/2  3/2  -2   2      -3.97924610         3547.015     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    -355.64714156     -1761353.773    -0.992
   6   1s1/2  1/2  -1   2    -355.64713762      1761353.791     0.992
                                                      0.018    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980987      -154128.720    -0.999
   6   2s1/2  1/2  -1   2     -38.15979809       154128.765     0.999
                                                      0.045    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244318       -25845.895    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243953        -8615.487    -0.333
   6   2p1/2 -1/2   1   5     -31.71542535       -45066.903     0.332
   6   2p3/2  1/2  -2   3     -31.29243587         8615.112     0.333
   6   2p1/2  1/2   1   3     -31.71542897        45067.271    -0.332
   6   2p3/2  3/2  -2   2     -31.29243222        25845.902     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108659       -21256.168    -1.000
   6   3s1/2  1/2  -1   3      -3.39104790        21256.195     1.000
                                                      0.027    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732110        -2974.429    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730734         -992.192    -0.332
   6   3p1/2 -1/2   1   5      -1.70555426        -5200.164     0.332
   6   3p3/2  1/2  -2   3      -1.65729359          990.766     0.334
   6   3p1/2  1/2   1   3      -1.70556795         5201.577    -0.334
   6   3p3/2  3/2  -2   3      -1.65727985         2974.440     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.089
                                      (S)             0.090
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000078

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465043     -2023733.577    -0.991
   7   1s1/2  1/2  -1   2    -392.05464799      2023733.570     0.991
                                                     -0.008     0.000

   7   2s1/2 -1/2  -1   7     -43.01052530      -180158.463    -0.998
   7   2s1/2  1/2  -1   3     -43.01067287       180157.636     0.998
                                                     -0.827     0.000

   7   2p3/2 -3/2  -2   9     -35.61453071       -30276.042    -0.998
   7   2p3/2 -1/2  -2   3     -35.61456900       -10090.124    -0.333
   7   2p1/2 -1/2   1   5     -36.13489627       -53015.038     0.332
   7   2p3/2  1/2  -2   3     -35.61460729        10093.858     0.333
   7   2p1/2  1/2   1   3     -36.13485880        53011.446    -0.332
   7   2p3/2  3/2  -2   2     -35.61464559        30275.901     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95322644       -25413.787    -1.000
   7   3s1/2  1/2  -1   3      -3.95360501        25414.075     1.000
                                                      0.289    -0.000

   7   3p3/2 -3/2  -2  14      -2.03440655        -3605.504    -1.000
   7   3p3/2 -1/2  -2   4      -2.03452874        -1195.841    -0.339
   7   3p1/2 -1/2   1   5      -2.09621149        -6338.893     0.338
   7   3p3/2  1/2  -2   3      -2.03465142         1207.958     0.328
   7   3p1/2  1/2   1   3      -2.09608837         6326.705    -0.328
   7   3p3/2  3/2  -2   3      -2.03477459         3605.576     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.543
                                      (S)            -0.546
  *********************************************************


          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    -430.21952177     -2312162.345    -0.990
   8   1s1/2  1/2  -1   2    -430.21953298      2312161.967     0.990
                                                     -0.378     0.000

   8   2s1/2 -1/2  -1   7     -48.06283874      -209116.745    -0.998
   8   2s1/2  1/2  -1   3     -48.06516109       209103.813     0.998
                                                    -12.931     0.000

   8   2p3/2 -3/2  -2   9     -40.11777934       -35187.912    -0.998
   8   2p3/2 -1/2  -2   3     -40.11838457       -11700.827    -0.335
   8   2p1/2 -1/2   1   5     -40.75258526       -61910.608     0.334
   8   2p3/2  1/2  -2   3     -40.11899094        11757.291     0.330
   8   2p1/2  1/2   1   3     -40.75199232        61856.361    -0.329
   8   2p3/2  3/2  -2   3     -40.11959844        35185.728     0.998
                                                      0.033     0.000

   8   3s1/2 -1/2  -1  11      -4.49928640       -29950.323    -1.000
   8   3s1/2  1/2  -1   3      -4.50473058        29955.964     1.000
                                                      5.641    -0.000

   8   3p3/2 -3/2  -2  14      -2.39168145        -4287.323    -1.000
   8   3p3/2 -1/2  -2   4      -2.39336541        -1354.394    -0.392
   8   3p1/2 -1/2   1   5      -2.47207722        -7643.886     0.392
   8   3p3/2  1/2  -2   4      -2.39512505         1520.962     0.270
   8   3p1/2  1/2   1   4      -2.47030946         7476.042    -0.270
   8   3p3/2  3/2  -2   3      -2.39697156         4288.599     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -7.636
                                      (S)            -7.669
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000515


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324742354
                  INT       -0.0324742354     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000581199
                  INT       -0.0000581199     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000014523
                  INT        0.0000014523     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240699857
                  INT       -0.0240699857     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001851473
                  INT       -0.0001851473     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000344036
                  INT       -0.0000344036     RAT   1.0000000000
 IT   3  charge   DNS        0.0010794047
                  INT        0.0010794047     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011693644
                  INT       -0.0011693644     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000223475
                  INT        0.0000223475     RAT   1.0000000000
 IT   4  charge   DNS        0.0152151819
                  INT        0.0152151819     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012895871
                  INT       -0.0012895871     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000036372
                  INT       -0.0000036372     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329305149
                  INT       -0.0329305149     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000669231
                  INT       -0.0000669231     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000177
                  INT       -0.0000000177     RAT   1.0000000008
 IT   6  charge   DNS       -0.0499934485
                  INT       -0.0499934485     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002957973
                  INT       -0.0002957973     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000061072
                  INT        0.0000061072     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436078036
                  INT       -0.0436078036     RAT   1.0000000000
 IT   7  spin     DNS        0.0000049381
                  INT        0.0000049381     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000241283
                  INT       -0.0000241283     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277368177
                  INT       -0.0277368177     RAT   1.0000000000
 IT   8  spin     DNS        0.0019764263
                  INT        0.0019764263     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001225060
                  INT       -0.0001225060     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000037836
 <SCF>:     TOTDOSEF    30.2892052499  TOTDOSEFX   30.2892052499

 <CHRDNS>:  TOTNOS       9.0000037836  DQ           0.0000037836
 <CHRDNS>:  TOTDOS      30.2892052499  TOTDOSX     30.2892052499


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000378 els.
 E_F CORRECTION     -0.00000012
 NEW FERMI ENERGY    0.69920639


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0004  -0.0002  -0.00000  0.00000    -0.60 s      0.00
  p    1.5607   1.5347    0.0048  -0.0004   0.00018 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0098   0.0003  -0.00050 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0021   0.0002  -0.00011  0.00000   -0.00
 sum   3.5361   2.9680    0.0172  -0.0000  -0.00043 -0.00001    -0.60 v+c   -0.60
 E_band         1.28632251 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.83 s      0.34
  p    2.6623   0.6619   -0.0076  -0.0002   0.00005 -0.00001    -0.02 ns    -0.00
  d   17.3164   2.6044   -0.2271  -0.0035   0.01077 -0.00013    -0.02 cor    0.33
  f    0.3788   0.0666    0.0020   0.0002  -0.00008  0.00001   -0.00
 sum  20.5231   3.8965   -0.2325  -0.0036   0.01074 -0.00014    -0.87 v+c   -0.53
 E_band         2.21885285 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0003  -0.00000  0.00000    -1.75 s      1.63
  p    2.4761   0.7278   -0.0042  -0.0005   0.00009 -0.00001    -0.01 ns    -0.01
  d   17.7912   3.5920   -0.1207  -0.0167   0.00417  0.00024     0.12 cor    1.63
  f    0.3654   0.0633    0.0020   0.0002  -0.00009  0.00000   -0.00
 sum  20.7932   4.9896   -0.1227  -0.0173   0.00417  0.00023    -1.64 v+c   -0.01
 E_band         2.86840037 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0003  -0.0005  -0.00000  0.00000    -2.75 s      3.34
  p    2.4091   0.7692   -0.0027  -0.0007   0.00010 -0.00001    -0.00 ns    -0.02
  d   16.2507   4.5988    0.0845  -0.0332  -0.00731  0.00029     0.25 cor    3.33
  f    0.3523   0.0605    0.0019   0.0002  -0.00009  0.00000   -0.00
 sum  19.1722   6.0683    0.0841  -0.0342  -0.00729  0.00029    -2.50 v+c    0.82
 E_band         3.50216012 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0021   0.0001  -0.00000 -0.00000     0.42 s      0.01
  p    1.4921   1.5392    0.0052  -0.0001  -0.00009  0.00000     0.00 ns     0.00
  d    1.9191   0.3695   -0.0044  -0.0005   0.00036 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0007  -0.0002   0.00003 -0.00000    0.00
 sum   3.9892   3.0118    0.0022  -0.0007   0.00030  0.00000     0.43 v+c    0.45
 E_band         1.26496402 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0018  -0.0001  -0.00000  0.00000    -0.22 s      0.09
  p    2.0717   0.7246    0.0023  -0.0005  -0.00012  0.00000     0.01 ns    -0.00
  d   11.9311   2.5905    0.0812  -0.0009  -0.00370  0.00004     0.01 cor    0.09
  f    0.3699   0.0687   -0.0006  -0.0002   0.00003 -0.00000    0.00
 sum  14.5895   3.9358    0.0848  -0.0016  -0.00379  0.00004    -0.20 v+c   -0.11
 E_band         2.16197593 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0019   0.0000  -0.00000 -0.00000     0.27 s     -0.55
  p    1.9747   0.7830    0.0029  -0.0003  -0.00012  0.00000     0.01 ns     0.00
  d   16.7923   3.5852    0.1477   0.0057  -0.00475 -0.00016    -0.07 cor   -0.54
  f    0.3550   0.0657   -0.0006  -0.0002   0.00003 -0.00000    0.00
 sum  19.3412   5.0266    0.1519   0.0053  -0.00484 -0.00016     0.22 v+c   -0.33
 E_band         2.80459062 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0018   0.0007  -0.00000 -0.00000     4.39 s     -7.67
  p    1.9597   0.8148    0.0018   0.0007  -0.00010 -0.00000    -0.02 ns     0.03
  d   21.2725   4.6079    0.1814   0.0760   0.02560 -0.00107    -0.73 cor   -7.64
  f    0.3409   0.0627   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  23.7981   6.1069    0.1846   0.0774   0.02553 -0.00107     3.65 v+c   -3.98
 E_band         3.45565427 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2892   9.0000             0.0055           -0.00017
 E_band         4.88406537 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968045186899277     
 <SCF>:   QEL    21.896540975933608     
 <SCF>:   QEL    22.989640905089797     
 <SCF>:   QEL    24.068278479534428     
 <SCF>:   QEL    13.011773202190449     
 <SCF>:   QEL    21.935753799719340     
 <SCF>:   QEL    23.026561860976418     
 <SCF>:   QEL    24.106859941678277     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10686   0.10686  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211415

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.7617D-05     B =  5.1050D-06
     rms-error for type  2:  V =  7.0929D-06     B =  1.8591D-05
     rms-error for type  3:  V =  1.1191D-05     B =  1.8160D-05
     rms-error for type  4:  V =  5.5963D-06     B =  4.3767D-05
     rms-error for type  5:  V =  2.1152D-05     B =  7.8193D-06
     rms-error for type  6:  V =  6.9903D-06     B =  2.2913D-06
     rms-error for type  7:  V =  7.4811D-06     B =  1.6356D-05
     rms-error for type  8:  V =  9.3448D-06     B =  1.0065D-04
     iter. 104     average:  V =  2.1152D-05     B =  1.0065D-04

     execution time for last iteration        13.721 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 104 ERR 0.212E-04 0.101E-03 EF  0.69921 -0.00000 D  30.289 M   0.0055  -0.0002
     ETOT      -3090.30211415    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751620     2     4    core     -
          Al     1  13   2  p  1/2      -3.994705
          Al     1  13   2  p  3/2      -3.962381     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622562     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133210     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689055
          Ti     2  22   2  p  3/2     -31.266055     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686581
          Ti     2  22   3  p  3/2      -1.638478     6    18    core     -

          V      3  23   1  s  1/2    -392.031514     2     2    core     -
          V      3  23   2  s  1/2     -42.986884     2     4    core     -
          V      3  23   2  p  1/2     -36.111239
          V      3  23   2  p  3/2     -35.590946     6    10    core     -
          V      3  23   3  s  1/2      -3.933658     2    12    core     -
          V      3  23   3  p  1/2      -2.077476
          V      3  23   3  p  3/2      -2.016043     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204694     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050064     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738282
          Cr     4  24   2  p  3/2     -40.104690     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489612     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459310
          Cr     4  24   3  p  3/2      -2.382601     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768314     2     4    core     -
          Al     5  13   2  p  1/2      -4.011598
          Al     5  13   2  p  3/2      -3.979245     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647141     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159804     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715427
          Ti     6  22   2  p  3/2     -31.292438     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391067     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705561
          Ti     6  22   3  p  3/2      -1.657300     6    18    core     -

          V      7  23   1  s  1/2    -392.054651     2     2    core     -
          V      7  23   2  s  1/2     -43.010599     2     4    core     -
          V      7  23   2  p  1/2     -36.134878
          V      7  23   2  p  3/2     -35.614589     6    10    core     -
          V      7  23   3  s  1/2      -3.953416     2    12    core     -
          V      7  23   3  p  1/2      -2.096149
          V      7  23   3  p  3/2      -2.034591     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219536     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064004     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752292
          Cr     8  24   2  p  3/2     -40.118693     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502009     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471113
          Cr     8  24   3  p  3/2      -2.394327     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823534      -345271.655    -0.997
   1   1s1/2  1/2  -1   2    -109.38822821       345271.660     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162406       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75161613        23337.707     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238616        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238304        -1181.628    -0.333
   1   2p1/2 -1/2   1   5      -3.99470366        -6005.149     0.333
   1   2p3/2  1/2  -2   3      -3.96237992         1181.055     0.333
   1   2p1/2  1/2   1   3      -3.99470678         6005.721    -0.333
   1   2p3/2  3/2  -2   2      -3.96237680         3544.024     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    -355.62256286     -1761355.425    -0.992
   2   1s1/2  1/2  -1   2    -355.62256106      1761355.433     0.992
                                                      0.008    -0.000

   2   2s1/2 -1/2  -1   8     -38.13324713      -154129.602    -0.999
   2   2s1/2  1/2  -1   3     -38.13317276       154130.000     0.999
                                                      0.398    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608447       -25846.400    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606469        -8616.491    -0.333
   2   2p1/2 -1/2   1   5     -31.68904524       -45067.064     0.332
   2   2p3/2  1/2  -2   3     -31.26604490         8614.465     0.333
   2   2p1/2  1/2   1   3     -31.68906464        45069.021    -0.332
   2   2p3/2  3/2  -2   2     -31.26602512        25846.467     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37060735       -21222.697    -1.000
   2   3s1/2  1/2  -1   3      -3.37039201        21222.622     1.000
                                                     -0.075     0.000

   2   3p3/2 -3/2  -2  14      -1.63858426        -2966.703    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851340         -992.591    -0.329
   2   3p1/2 -1/2   1   5      -1.68654579        -5183.973     0.329
   2   3p3/2  1/2  -2   3      -1.63844276          985.251     0.337
   2   3p1/2  1/2   1   3      -1.68661657         5191.332    -0.337
   2   3p3/2  3/2  -2   3      -1.63837232         2966.683     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.328
                                      (S)             0.331
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000151

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151602     -2023733.273    -0.991
   3   1s1/2  1/2  -1   2    -392.03151274      2023733.330     0.991
                                                      0.057    -0.000

   3   2s1/2 -1/2  -1   7     -42.98708849      -180156.828    -0.998
   3   2s1/2  1/2  -1   3     -42.98667893       180159.076     0.998
                                                      2.248    -0.000

   3   2p3/2 -3/2  -2   9     -35.59110792       -30275.909    -0.998
   3   2p3/2 -1/2  -2   3     -35.59100026       -10097.285    -0.332
   3   2p1/2 -1/2   1   5     -36.11118609       -53008.420     0.331
   3   2p3/2  1/2  -2   3     -35.59089265        10086.790     0.333
   3   2p1/2  1/2   1   3     -36.11129148        53018.530    -0.332
   3   2p3/2  3/2  -2   3     -35.59078508        30276.289     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93419024       -25389.009    -1.000
   3   3s1/2  1/2  -1   3      -3.93312575        25388.308     1.000
                                                     -0.701     0.000

   3   3p3/2 -3/2  -2  14      -2.01656423        -3599.462    -1.000
   3   3p3/2 -1/2  -2   4      -2.01621304        -1217.372    -0.318
   3   3p1/2 -1/2   1   5      -2.07730555        -6304.717     0.318
   3   3p3/2  1/2  -2   3      -2.01586586         1183.063     0.348
   3   3p1/2  1/2   1   3      -2.07765378         6339.187    -0.348
   3   3p3/2  3/2  -2   3      -2.01552254         3599.297     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.596
                                      (S)             1.605
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000312

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20469771     -2312159.403    -0.990
   4   1s1/2  1/2  -1   2    -430.20468953      2312159.568     0.990
                                                      0.165    -0.000

   4   2s1/2 -1/2  -1   7     -48.05055317      -209106.334    -0.998
   4   2s1/2  1/2  -1   3     -48.04957463       209111.766     0.998
                                                      5.432    -0.000

   4   2p3/2 -3/2  -2   9     -40.10507338       -35186.051    -0.998
   4   2p3/2 -1/2  -2   3     -40.10481728       -11740.773    -0.332
   4   2p1/2 -1/2   1   5     -40.73815687       -61871.587     0.331
   4   2p3/2  1/2  -2   3     -40.10456138        11716.943     0.334
   4   2p1/2  1/2   1   3     -40.73840713        61894.485    -0.333
   4   2p3/2  3/2  -2   3     -40.10430569        35186.969     0.998
                                                     -0.014    -0.000

   4   3s1/2 -1/2  -1  11      -4.49076245       -29941.227    -1.000
   4   3s1/2  1/2  -1   3      -4.48846120        29938.897     1.000
                                                     -2.330     0.000

   4   3p3/2 -3/2  -2  14      -2.38372005        -4284.727    -1.000
   4   3p3/2 -1/2  -2   4      -2.38295937        -1464.838    -0.307
   4   3p1/2 -1/2   1   5      -2.45895012        -7525.470     0.307
   4   3p3/2  1/2  -2   4      -2.38221368         1394.473     0.359
   4   3p1/2  1/2   1   4      -2.45969917         7596.358    -0.359
   4   3p3/2  3/2  -2   3      -2.38148213         4284.202     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.252
                                      (S)             3.267
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000268

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085406      -345275.144    -0.997
   5   1s1/2  1/2  -1   2    -109.41085611       345275.150     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831360       -23350.201    -1.000
   5   2s1/2  1/2  -1   2      -6.76831460        23350.208     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924490        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924518        -1182.312    -0.333
   5   2p1/2 -1/2   1   6      -4.01159855        -6010.477     0.333
   5   2p3/2  1/2  -2   3      -3.97924547         1182.364     0.333
   5   2p1/2  1/2   1   3      -4.01159826         6010.423    -0.333
   5   2p3/2  3/2  -2   2      -3.97924576         3547.015     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    -355.64714314     -1761353.776    -0.992
   6   1s1/2  1/2  -1   2    -355.64713927      1761353.793     0.992
                                                      0.017    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980988      -154128.723    -0.999
   6   2s1/2  1/2  -1   2     -38.15979842       154128.766     0.999
                                                      0.044    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244335       -25845.896    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243980        -8615.482    -0.333
   6   2p1/2 -1/2   1   5     -31.71542573       -45066.909     0.332
   6   2p3/2  1/2  -2   3     -31.29243624         8615.117     0.333
   6   2p1/2  1/2   1   3     -31.71542925        45067.267    -0.332
   6   2p3/2  3/2  -2   2     -31.29243268        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108590       -21256.168    -1.000
   6   3s1/2  1/2  -1   3      -3.39104827        21256.194     1.000
                                                      0.027    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732041        -2974.429    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730702         -992.173    -0.332
   6   3p1/2 -1/2   1   5      -1.70555431        -5200.182     0.332
   6   3p3/2  1/2  -2   3      -1.65729364          990.785     0.334
   6   3p1/2  1/2   1   3      -1.70556763         5201.558    -0.334
   6   3p3/2  3/2  -2   3      -1.65728027         2974.440     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.087
                                      (S)             0.088
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000076

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465244     -2023733.580    -0.991
   7   1s1/2  1/2  -1   2    -392.05465005      2023733.573     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.01052796      -180158.453    -0.998
   7   2s1/2  1/2  -1   3     -43.01067086       180157.652     0.998
                                                     -0.801     0.000

   7   2p3/2 -3/2  -2   9     -35.61453303       -30276.040    -0.998
   7   2p3/2 -1/2  -2   3     -35.61457011       -10090.183    -0.333
   7   2p1/2 -1/2   1   5     -36.13489619       -53014.982     0.332
   7   2p3/2  1/2  -2   3     -35.61460719        10093.799     0.333
   7   2p1/2  1/2   1   3     -36.13485991        53011.505    -0.332
   7   2p3/2  3/2  -2   2     -35.61464427        30275.904     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95323236       -25413.791    -1.000
   7   3s1/2  1/2  -1   3      -3.95359892        25414.070     1.000
                                                      0.280    -0.000

   7   3p3/2 -3/2  -2  14      -2.03441235        -3605.505    -1.000
   7   3p3/2 -1/2  -2   3      -2.03453067        -1196.030    -0.338
   7   3p1/2 -1/2   1   5      -2.09620945        -6338.703     0.338
   7   3p3/2  1/2  -2   3      -2.03464945         1207.762     0.328
   7   3p1/2  1/2   1   3      -2.09609024         6326.902    -0.328
   7   3p3/2  3/2  -2   3      -2.03476868         3605.575     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.526
                                      (S)            -0.529
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000069

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21953047     -2312162.348    -0.990
   8   1s1/2  1/2  -1   2    -430.21954146      2312161.977     0.990
                                                     -0.371     0.000

   8   2s1/2 -1/2  -1   7     -48.06286617      -209116.624    -0.998
   8   2s1/2  1/2  -1   3     -48.06514183       209103.953     0.998
                                                    -12.671     0.000

   8   2p3/2 -3/2  -2   9     -40.11780222       -35187.892    -0.998
   8   2p3/2 -1/2  -2   3     -40.11839531       -11701.391    -0.335
   8   2p1/2 -1/2   1   5     -40.75258389       -61910.071     0.334
   8   2p3/2  1/2  -2   3     -40.11898949        11756.720     0.330
   8   2p1/2  1/2   1   3     -40.75200287        61856.915    -0.329
   8   2p3/2  3/2  -2   3     -40.11958475        35185.752     0.998
                                                      0.032     0.000

   8   3s1/2 -1/2  -1  11      -4.49934202       -29950.385    -1.000
   8   3s1/2  1/2  -1   3      -4.50467670        29955.913     1.000
                                                      5.527    -0.000

   8   3p3/2 -3/2  -2  14      -2.39173545        -4287.337    -1.000
   8   3p3/2 -1/2  -2   4      -2.39338706        -1355.744    -0.391
   8   3p1/2 -1/2   1   5      -2.47205709        -7642.525     0.391
   8   3p3/2  1/2  -2   4      -2.39511144         1518.949     0.271
   8   3p1/2  1/2   1   4      -2.47032474         7478.071    -0.271
   8   3p3/2  3/2  -2   3      -2.39691914         4288.587     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -7.482
                                      (S)            -7.515
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000505


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324742857
                  INT       -0.0324742857     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000569473
                  INT       -0.0000569473     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000014215
                  INT        0.0000014215     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240693399
                  INT       -0.0240693399     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001818133
                  INT       -0.0001818133     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000336870
                  INT       -0.0000336870     RAT   1.0000000000
 IT   3  charge   DNS        0.0010795890
                  INT        0.0010795890     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011458094
                  INT       -0.0011458094     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000219058
                  INT        0.0000219058     RAT   1.0000000000
 IT   4  charge   DNS        0.0152157291
                  INT        0.0152157291     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012627505
                  INT       -0.0012627505     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000035232
                  INT       -0.0000035232     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329304881
                  INT       -0.0329304881     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000655754
                  INT       -0.0000655754     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000218
                  INT       -0.0000000218     RAT   0.9999999992
 IT   6  charge   DNS       -0.0499933873
                  INT       -0.0499933873     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002899072
                  INT       -0.0002899072     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000059693
                  INT        0.0000059693     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436080320
                  INT       -0.0436080320     RAT   1.0000000000
 IT   7  spin     DNS        0.0000037579
                  INT        0.0000037579     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000235727
                  INT       -0.0000235727     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277383434
                  INT       -0.0277383434     RAT   1.0000000000
 IT   8  spin     DNS        0.0019361076
                  INT        0.0019361076     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001200184
                  INT       -0.0001200184     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999978949
 <SCF>:     TOTDOSEF    30.2892129396  TOTDOSEFX   30.2892129396

 <CHRDNS>:  TOTNOS       8.9999978949  DQ          -0.0000021051
 <CHRDNS>:  TOTDOS      30.2892129396  TOTDOSX     30.2892129396


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000211 els.
 E_F CORRECTION      0.00000007
 NEW FERMI ENERGY    0.69920646


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0004  -0.0002  -0.00000  0.00000    -0.58 s      0.00
  p    1.5607   1.5347    0.0048  -0.0003   0.00018 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0096   0.0003  -0.00049 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0021   0.0002  -0.00011  0.00000   -0.00
 sum   3.5361   2.9680    0.0169  -0.0000  -0.00042 -0.00001    -0.59 v+c   -0.59
 E_band         1.28632252 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0002  -0.00000  0.00000    -0.82 s      0.33
  p    2.6623   0.6619   -0.0075  -0.0002   0.00005 -0.00001    -0.02 ns    -0.00
  d   17.3163   2.6044   -0.2223  -0.0034   0.01055 -0.00013    -0.02 cor    0.33
  f    0.3788   0.0666    0.0020   0.0002  -0.00008  0.00000   -0.00
 sum  20.5231   3.8965   -0.2276  -0.0035   0.01052 -0.00014    -0.85 v+c   -0.52
 E_band         2.21885342 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0003  -0.0003  -0.00000  0.00000    -1.71 s      1.60
  p    2.4761   0.7278   -0.0042  -0.0005   0.00009 -0.00001    -0.01 ns    -0.01
  d   17.7911   3.5920   -0.1180  -0.0164   0.00408  0.00023     0.12 cor    1.60
  f    0.3654   0.0633    0.0020   0.0002  -0.00009  0.00000   -0.00
 sum  20.7932   4.9896   -0.1199  -0.0170   0.00408  0.00023    -1.60 v+c   -0.01
 E_band         2.86840066 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0003  -0.0005  -0.00000  0.00000    -2.69 s      3.27
  p    2.4091   0.7692   -0.0026  -0.0007   0.00010 -0.00001    -0.00 ns    -0.01
  d   16.2507   4.5988    0.0826  -0.0324  -0.00714  0.00028     0.24 cor    3.25
  f    0.3523   0.0605    0.0019   0.0002  -0.00008  0.00000   -0.00
 sum  19.1722   6.0683    0.0822  -0.0334  -0.00712  0.00028    -2.45 v+c    0.80
 E_band         3.50216180 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0021   0.0001  -0.00000 -0.00000     0.41 s      0.01
  p    1.4921   1.5392    0.0051  -0.0001  -0.00009  0.00000     0.00 ns     0.00
  d    1.9191   0.3695   -0.0043  -0.0005   0.00035 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0007  -0.0002   0.00003 -0.00000    0.00
 sum   3.9892   3.0118    0.0022  -0.0007   0.00029  0.00000     0.42 v+c    0.44
 E_band         1.26496419 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0018  -0.0001  -0.00000  0.00000    -0.22 s      0.09
  p    2.0717   0.7246    0.0023  -0.0005  -0.00011  0.00000     0.01 ns    -0.00
  d   11.9311   2.5905    0.0795  -0.0008  -0.00362  0.00003     0.01 cor    0.09
  f    0.3699   0.0687   -0.0006  -0.0002   0.00003 -0.00000    0.00
 sum  14.5894   3.9358    0.0831  -0.0015  -0.00370  0.00004    -0.20 v+c   -0.11
 E_band         2.16197610 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0018   0.0000  -0.00000 -0.00000     0.26 s     -0.53
  p    1.9747   0.7830    0.0029  -0.0003  -0.00012  0.00000     0.01 ns     0.00
  d   16.7922   3.5852    0.1446   0.0056  -0.00465 -0.00016    -0.06 cor   -0.53
  f    0.3550   0.0657   -0.0006  -0.0002   0.00003 -0.00000    0.00
 sum  19.3411   5.0266    0.1487   0.0051  -0.00474 -0.00016     0.21 v+c   -0.32
 E_band         2.80459052 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0018   0.0007  -0.00000 -0.00000     4.30 s     -7.51
  p    1.9597   0.8148    0.0018   0.0007  -0.00010 -0.00000    -0.01 ns     0.03
  d   21.2729   4.6079    0.1777   0.0745   0.02509 -0.00104    -0.71 cor   -7.48
  f    0.3409   0.0627   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  23.7984   6.1069    0.1808   0.0758   0.02503 -0.00105     3.58 v+c   -3.90
 E_band         3.45565641 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2892   9.0000             0.0054           -0.00017
 E_band         4.88406649 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968044989221834     
 <SCF>:   QEL    21.896540939320822     
 <SCF>:   QEL    22.989640939611448     
 <SCF>:   QEL    24.068279695157941     
 <SCF>:   QEL    13.011773088049608     
 <SCF>:   QEL    21.935753903696771     
 <SCF>:   QEL    23.026561922272499     
 <SCF>:   QEL    24.106858656397819     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10686   0.10686  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211414

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.7903D-05     B =  4.9963D-06
     rms-error for type  2:  V =  8.5330D-06     B =  2.0724D-05
     rms-error for type  3:  V =  8.8918D-06     B =  2.1107D-05
     rms-error for type  4:  V =  1.3990D-05     B =  4.1439D-05
     rms-error for type  5:  V =  1.9819D-05     B =  8.1941D-06
     rms-error for type  6:  V =  6.7045D-06     B =  3.1407D-06
     rms-error for type  7:  V =  1.3391D-05     B =  2.0064D-05
     rms-error for type  8:  V =  1.7843D-05     B =  9.8581D-05
     iter. 105     average:  V =  1.9819D-05     B =  9.8581D-05

     execution time for last iteration        13.723 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 105 ERR 0.198E-04 0.986E-04 EF  0.69921  0.00000 D  30.289 M   0.0054  -0.0002
     ETOT      -3090.30211414    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751620     2     4    core     -
          Al     1  13   2  p  1/2      -3.994705
          Al     1  13   2  p  3/2      -3.962381     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622566     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133211     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689056
          Ti     2  22   2  p  3/2     -31.266056     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686581
          Ti     2  22   3  p  3/2      -1.638478     6    18    core     -

          V      3  23   1  s  1/2    -392.031518     2     2    core     -
          V      3  23   2  s  1/2     -42.986885     2     4    core     -
          V      3  23   2  p  1/2     -36.111241
          V      3  23   2  p  3/2     -35.590948     6    10    core     -
          V      3  23   3  s  1/2      -3.933658     2    12    core     -
          V      3  23   3  p  1/2      -2.077476
          V      3  23   3  p  3/2      -2.016043     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204700     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050066     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738285
          Cr     4  24   2  p  3/2     -40.104692     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489612     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459310
          Cr     4  24   3  p  3/2      -2.382601     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768314     2     4    core     -
          Al     5  13   2  p  1/2      -4.011598
          Al     5  13   2  p  3/2      -3.979245     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647143     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159804     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715428
          Ti     6  22   2  p  3/2     -31.292438     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391067     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705561
          Ti     6  22   3  p  3/2      -1.657300     6    18    core     -

          V      7  23   1  s  1/2    -392.054653     2     2    core     -
          V      7  23   2  s  1/2     -43.010600     2     4    core     -
          V      7  23   2  p  1/2     -36.134879
          V      7  23   2  p  3/2     -35.614589     6    10    core     -
          V      7  23   3  s  1/2      -3.953416     2    12    core     -
          V      7  23   3  p  1/2      -2.096149
          V      7  23   3  p  3/2      -2.034591     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219542     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064007     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752296
          Cr     8  24   2  p  3/2     -40.118697     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502010     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471113
          Cr     8  24   3  p  3/2      -2.394328     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823548      -345271.655    -0.997
   1   1s1/2  1/2  -1   2    -109.38822843       345271.660     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162397       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75161615        23337.707     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238609        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238301        -1181.624    -0.333
   1   2p1/2 -1/2   1   5      -3.99470368        -6005.153     0.333
   1   2p3/2  1/2  -2   3      -3.96237994         1181.059     0.333
   1   2p1/2  1/2   1   3      -3.99470676         6005.717    -0.333
   1   2p3/2  3/2  -2   2      -3.96237686         3544.024     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    -355.62256646     -1761355.429    -0.992
   2   1s1/2  1/2  -1   2    -355.62256468      1761355.436     0.992
                                                      0.008    -0.000

   2   2s1/2 -1/2  -1   8     -38.13324793      -154129.609    -0.999
   2   2s1/2  1/2  -1   3     -38.13317436       154130.002     0.999
                                                      0.394    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608562       -25846.401    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606605        -8616.480    -0.333
   2   2p1/2 -1/2   1   5     -31.68904682       -45067.076     0.332
   2   2p3/2  1/2  -2   3     -31.26604648         8614.477     0.333
   2   2p1/2  1/2   1   3     -31.68906602        45069.012    -0.332
   2   2p3/2  3/2  -2   2     -31.26602691        25846.468     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37060606       -21222.698    -1.000
   2   3s1/2  1/2  -1   3      -3.37039301        21222.624     1.000
                                                     -0.074     0.000

   2   3p3/2 -3/2  -2  14      -1.63858298        -2966.703    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851288         -992.552    -0.329
   2   3p1/2 -1/2   1   5      -1.68654601        -5184.013     0.329
   2   3p3/2  1/2  -2   3      -1.63844298          985.290     0.337
   2   3p1/2  1/2   1   3      -1.68661604         5191.294    -0.337
   2   3p3/2  3/2  -2   3      -1.63837329         2966.683     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.325
                                      (S)             0.328
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000149

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151992     -2023733.277    -0.991
   3   1s1/2  1/2  -1   2    -392.03151668      2023733.333     0.991
                                                      0.057    -0.000

   3   2s1/2 -1/2  -1   7     -42.98708745      -180156.847    -0.998
   3   2s1/2  1/2  -1   3     -42.98668291       180159.067     0.998
                                                      2.220    -0.000

   3   2p3/2 -3/2  -2   9     -35.59110769       -30275.912    -0.998
   3   2p3/2 -1/2  -2   3     -35.59100135       -10097.221    -0.332
   3   2p1/2 -1/2   1   5     -36.11118851       -53008.484     0.331
   3   2p3/2  1/2  -2   3     -35.59089506        10086.855     0.333
   3   2p1/2  1/2   1   3     -36.11129260        53018.470    -0.332
   3   2p3/2  3/2  -2   3     -35.59078880        30276.288     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93418374       -25389.006    -1.000
   3   3s1/2  1/2  -1   3      -3.93313230        25388.314     1.000
                                                     -0.692     0.000

   3   3p3/2 -3/2  -2  14      -2.01655786        -3599.461    -1.000
   3   3p3/2 -1/2  -2   4      -2.01621102        -1217.151    -0.318
   3   3p1/2 -1/2   1   5      -2.07730761        -6304.939     0.318
   3   3p3/2  1/2  -2   3      -2.01586810         1183.263     0.348
   3   3p1/2  1/2   1   3      -2.07765157         6338.986    -0.348
   3   3p3/2  3/2  -2   3      -2.01552894         3599.298     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.576
                                      (S)             1.585
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000308

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20470383     -2312159.410    -0.990
   4   1s1/2  1/2  -1   2    -430.20469576      2312159.572     0.990
                                                      0.163    -0.000

   4   2s1/2 -1/2  -1   7     -48.05054830      -209106.381    -0.998
   4   2s1/2  1/2  -1   3     -48.04958419       209111.733     0.998
                                                      5.352    -0.000

   4   2p3/2 -3/2  -2   9     -40.10507050       -35186.060    -0.998
   4   2p3/2 -1/2  -2   3     -40.10481818       -11740.597    -0.332
   4   2p1/2 -1/2   1   5     -40.73816151       -61871.759     0.331
   4   2p3/2  1/2  -2   3     -40.10456605        11717.119     0.334
   4   2p1/2  1/2   1   3     -40.73840809        61894.320    -0.333
   4   2p3/2  3/2  -2   3     -40.10431412        35186.964     0.998
                                                     -0.014    -0.000

   4   3s1/2 -1/2  -1  11      -4.49074559       -29941.212    -1.000
   4   3s1/2  1/2  -1   3      -4.48847824        29938.916     1.000
                                                     -2.295     0.000

   4   3p3/2 -3/2  -2  14      -2.38370365        -4284.723    -1.000
   4   3p3/2 -1/2  -2   4      -2.38295439        -1464.275    -0.307
   4   3p1/2 -1/2   1   5      -2.45895529        -7526.037     0.307
   4   3p3/2  1/2  -2   4      -2.38221967         1394.948     0.358
   4   3p1/2  1/2   1   4      -2.45969331         7595.880    -0.358
   4   3p3/2  3/2  -2   3      -2.38149868         4284.206     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.204
                                      (S)             3.219
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000264

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085349      -345275.143    -0.997
   5   1s1/2  1/2  -1   2    -109.41085550       345275.149     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831332       -23350.201    -1.000
   5   2s1/2  1/2  -1   2      -6.76831430        23350.208     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924462        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924490        -1182.312    -0.333
   5   2p1/2 -1/2   1   6      -4.01159825        -6010.476     0.333
   5   2p3/2  1/2  -2   3      -3.97924518         1182.364     0.333
   5   2p1/2  1/2   1   3      -4.01159797         6010.423    -0.333
   5   2p3/2  3/2  -2   2      -3.97924546         3547.015     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    -355.64714473     -1761353.778    -0.992
   6   1s1/2  1/2  -1   2    -355.64714091      1761353.795     0.992
                                                      0.017    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981012      -154128.725    -0.999
   6   2s1/2  1/2  -1   2     -38.15979883       154128.768     0.999
                                                      0.043    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244374       -25845.897    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244023        -8615.480    -0.333
   6   2p1/2 -1/2   1   5     -31.71542622       -45066.913     0.332
   6   2p3/2  1/2  -2   3     -31.29243672         8615.120     0.333
   6   2p1/2  1/2   1   3     -31.71542970        45067.265    -0.332
   6   2p3/2  3/2  -2   2     -31.29243322        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108553       -21256.168    -1.000
   6   3s1/2  1/2  -1   3      -3.39104847        21256.194     1.000
                                                      0.026    -0.000

   6   3p3/2 -3/2  -2  14      -1.65732004        -2974.429    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730685         -992.162    -0.333
   6   3p1/2 -1/2   1   5      -1.70555434        -5200.193     0.332
   6   3p3/2  1/2  -2   3      -1.65729367          990.795     0.334
   6   3p1/2  1/2   1   3      -1.70556746         5201.548    -0.334
   6   3p3/2  3/2  -2   3      -1.65728049         2974.440     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.086
                                      (S)             0.086
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000075

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465447     -2023733.582    -0.991
   7   1s1/2  1/2  -1   2    -392.05465211      2023733.575     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.01052999      -180158.447    -0.998
   7   2s1/2  1/2  -1   3     -43.01066989       180157.663     0.998
                                                     -0.784     0.000

   7   2p3/2 -3/2  -2   9     -35.61453490       -30276.039    -0.998
   7   2p3/2 -1/2  -2   3     -35.61457119       -10090.222    -0.333
   7   2p1/2 -1/2   1   5     -36.13489651       -53014.947     0.332
   7   2p3/2  1/2  -2   3     -35.61460749        10093.761     0.333
   7   2p1/2  1/2   1   3     -36.13486100        53011.542    -0.332
   7   2p3/2  3/2  -2   2     -35.61464379        30275.906     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95323623       -25413.794    -1.000
   7   3s1/2  1/2  -1   3      -3.95359505        25414.067     1.000
                                                      0.274    -0.000

   7   3p3/2 -3/2  -2  14      -2.03441613        -3605.506    -1.000
   7   3p3/2 -1/2  -2   3      -2.03453195        -1196.152    -0.338
   7   3p1/2 -1/2   1   5      -2.09620818        -6338.580     0.338
   7   3p3/2  1/2  -2   3      -2.03464822         1207.636     0.328
   7   3p1/2  1/2   1   3      -2.09609149         6327.029    -0.328
   7   3p3/2  3/2  -2   3      -2.03476492         3605.574     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.515
                                      (S)            -0.517
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000067

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21953694     -2312162.351    -0.990
   8   1s1/2  1/2  -1   2    -430.21954778      2312161.985     0.990
                                                     -0.366     0.000

   8   2s1/2 -1/2  -1   7     -48.06288373      -209116.549    -0.998
   8   2s1/2  1/2  -1   3     -48.06512984       209104.042     0.998
                                                    -12.507     0.000

   8   2p3/2 -3/2  -2   9     -40.11781698       -35187.880    -0.998
   8   2p3/2 -1/2  -2   3     -40.11840239       -11701.747    -0.335
   8   2p1/2 -1/2   1   5     -40.75258332       -61909.732     0.334
   8   2p3/2  1/2  -2   3     -40.11898885        11756.358     0.330
   8   2p1/2  1/2   1   3     -40.75200984        61857.266    -0.329
   8   2p3/2  3/2  -2   3     -40.11957637        35185.768     0.998
                                                      0.032     0.000

   8   3s1/2 -1/2  -1  11      -4.49937722       -29950.424    -1.000
   8   3s1/2  1/2  -1   3      -4.50464263        29955.880     1.000
                                                      5.456    -0.000

   8   3p3/2 -3/2  -2  14      -2.39176963        -4287.346    -1.000
   8   3p3/2 -1/2  -2   4      -2.39340075        -1356.602    -0.391
   8   3p1/2 -1/2   1   5      -2.47204441        -7641.661     0.390
   8   3p3/2  1/2  -2   4      -2.39510283         1517.679     0.272
   8   3p1/2  1/2   1   4      -2.47033447         7479.350    -0.272
   8   3p3/2  3/2  -2   3      -2.39688601         4288.580     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -7.385
                                      (S)            -7.417
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000498


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324743529
                  INT       -0.0324743529     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000562066
                  INT       -0.0000562066     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000014021
                  INT        0.0000014021     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240687757
                  INT       -0.0240687757     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001797000
                  INT       -0.0001797000     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000332355
                  INT       -0.0000332355     RAT   1.0000000000
 IT   3  charge   DNS        0.0010797238
                  INT        0.0010797238     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011307278
                  INT       -0.0011307278     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000216165
                  INT        0.0000216165     RAT   1.0000000000
 IT   4  charge   DNS        0.0152159541
                  INT        0.0152159541     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012456919
                  INT       -0.0012456919     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000034527
                  INT       -0.0000034527     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329304884
                  INT       -0.0329304884     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000647207
                  INT       -0.0000647207     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000242
                  INT       -0.0000000242     RAT   1.0000000006
 IT   6  charge   DNS       -0.0499933994
                  INT       -0.0499933994     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002861706
                  INT       -0.0002861706     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000058790
                  INT        0.0000058790     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436082613
                  INT       -0.0436082613     RAT   1.0000000000
 IT   7  spin     DNS        0.0000029478
                  INT        0.0000029478     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000232209
                  INT       -0.0000232209     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277393667
                  INT       -0.0277393667     RAT   1.0000000000
 IT   8  spin     DNS        0.0019104812
                  INT        0.0019104812     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001184431
                  INT       -0.0001184431     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999986698
 <SCF>:     TOTDOSEF    30.2891705961  TOTDOSEFX   30.2891705961

 <CHRDNS>:  TOTNOS       8.9999986698  DQ          -0.0000013302
 <CHRDNS>:  TOTDOS      30.2891705961  TOTDOSX     30.2891705961


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000133 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69920651


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0004  -0.0002  -0.00000  0.00000    -0.57 s      0.00
  p    1.5607   1.5347    0.0047  -0.0003   0.00018 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0095   0.0003  -0.00048 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0020   0.0002  -0.00011  0.00000   -0.00
 sum   3.5361   2.9680    0.0167  -0.0000  -0.00042 -0.00001    -0.58 v+c   -0.58
 E_band         1.28632256 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0001  -0.00000  0.00000    -0.81 s      0.33
  p    2.6623   0.6619   -0.0074  -0.0002   0.00005 -0.00001    -0.02 ns    -0.00
  d   17.3163   2.6044   -0.2193  -0.0033   0.01041 -0.00013    -0.02 cor    0.33
  f    0.3788   0.0666    0.0020   0.0002  -0.00008  0.00000   -0.00
 sum  20.5230   3.8965   -0.2246  -0.0035   0.01038 -0.00013    -0.84 v+c   -0.52
 E_band         2.21885361 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0003  -0.00000  0.00000    -1.69 s      1.58
  p    2.4761   0.7278   -0.0041  -0.0005   0.00009 -0.00001    -0.01 ns    -0.01
  d   17.7910   3.5920   -0.1163  -0.0162   0.00402  0.00023     0.12 cor    1.58
  f    0.3654   0.0633    0.0019   0.0002  -0.00008  0.00000   -0.00
 sum  20.7931   4.9896   -0.1182  -0.0167   0.00403  0.00022    -1.58 v+c   -0.01
 E_band         2.86840065 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0003  -0.0005  -0.00000  0.00000    -2.65 s      3.22
  p    2.4091   0.7692   -0.0026  -0.0007   0.00010 -0.00001    -0.00 ns    -0.01
  d   16.2507   4.5988    0.0813  -0.0320  -0.00702  0.00028     0.24 cor    3.20
  f    0.3523   0.0605    0.0019   0.0002  -0.00008  0.00000   -0.00
 sum  19.1721   6.0683    0.0809  -0.0329  -0.00701  0.00028    -2.41 v+c    0.79
 E_band         3.50216239 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0020   0.0001  -0.00000 -0.00000     0.41 s      0.01
  p    1.4921   1.5392    0.0051  -0.0001  -0.00009  0.00000     0.00 ns     0.00
  d    1.9191   0.3695   -0.0043  -0.0005   0.00035 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0007  -0.0002   0.00003 -0.00000    0.00
 sum   3.9892   3.0118    0.0022  -0.0007   0.00029  0.00000     0.42 v+c    0.43
 E_band         1.26496422 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0018  -0.0001  -0.00000  0.00000    -0.21 s      0.09
  p    2.0717   0.7246    0.0023  -0.0005  -0.00011  0.00000     0.01 ns    -0.00
  d   11.9310   2.5905    0.0784  -0.0008  -0.00357  0.00003     0.01 cor    0.09
  f    0.3699   0.0687   -0.0006  -0.0002   0.00003 -0.00000    0.00
 sum  14.5894   3.9358    0.0819  -0.0015  -0.00365  0.00004    -0.19 v+c   -0.11
 E_band         2.16197599 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0018   0.0000  -0.00000 -0.00000     0.26 s     -0.52
  p    1.9747   0.7830    0.0028  -0.0003  -0.00011  0.00000     0.01 ns     0.00
  d   16.7921   3.5852    0.1426   0.0055  -0.00459 -0.00016    -0.06 cor   -0.51
  f    0.3550   0.0657   -0.0006  -0.0002   0.00003 -0.00000    0.00
 sum  19.3410   5.0266    0.1467   0.0050  -0.00468 -0.00015     0.20 v+c   -0.31
 E_band         2.80459043 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0018   0.0007  -0.00000 -0.00000     4.25 s     -7.42
  p    1.9597   0.8148    0.0018   0.0007  -0.00009 -0.00000    -0.01 ns     0.03
  d   21.2730   4.6079    0.1754   0.0735   0.02477 -0.00103    -0.70 cor   -7.38
  f    0.3409   0.0627   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  23.7986   6.1069    0.1785   0.0748   0.02470 -0.00104     3.53 v+c   -3.85
 E_band         3.45565873 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2892   9.0000             0.0053           -0.00016
 E_band         4.88406715 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968045086154527     
 <SCF>:   QEL    21.896540624936190     
 <SCF>:   QEL    22.989640612951121     
 <SCF>:   QEL    24.068279597200902     
 <SCF>:   QEL    13.011772777212521     
 <SCF>:   QEL    21.935753565332298     
 <SCF>:   QEL    23.026561842008910     
 <SCF>:   QEL    24.106859813683155     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96805  -0.03195   0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10686   0.10686  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211414

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.5956D-05     B =  4.8830D-06
     rms-error for type  2:  V =  1.2900D-05     B =  2.1923D-05
     rms-error for type  3:  V =  7.2452D-06     B =  2.2281D-05
     rms-error for type  4:  V =  1.2466D-05     B =  3.9626D-05
     rms-error for type  5:  V =  2.1311D-05     B =  8.3500D-06
     rms-error for type  6:  V =  6.6574D-06     B =  3.4956D-06
     rms-error for type  7:  V =  1.2921D-05     B =  2.2409D-05
     rms-error for type  8:  V =  8.8294D-06     B =  9.7738D-05
     iter. 106     average:  V =  2.1311D-05     B =  9.7738D-05

     execution time for last iteration        13.727 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 106 ERR 0.213E-04 0.977E-04 EF  0.69921  0.00000 D  30.289 M   0.0053  -0.0002
     ETOT      -3090.30211414    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751620     2     4    core     -
          Al     1  13   2  p  1/2      -3.994705
          Al     1  13   2  p  3/2      -3.962382     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622566     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133212     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689057
          Ti     2  22   2  p  3/2     -31.266057     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686581
          Ti     2  22   3  p  3/2      -1.638478     6    18    core     -

          V      3  23   1  s  1/2    -392.031519     2     2    core     -
          V      3  23   2  s  1/2     -42.986886     2     4    core     -
          V      3  23   2  p  1/2     -36.111241
          V      3  23   2  p  3/2     -35.590949     6    10    core     -
          V      3  23   3  s  1/2      -3.933658     2    12    core     -
          V      3  23   3  p  1/2      -2.077476
          V      3  23   3  p  3/2      -2.016044     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204701     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050067     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738285
          Cr     4  24   2  p  3/2     -40.104693     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489612     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459310
          Cr     4  24   3  p  3/2      -2.382601     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768314     2     4    core     -
          Al     5  13   2  p  1/2      -4.011598
          Al     5  13   2  p  3/2      -3.979245     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647143     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159805     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715428
          Ti     6  22   2  p  3/2     -31.292439     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391067     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705561
          Ti     6  22   3  p  3/2      -1.657300     6    18    core     -

          V      7  23   1  s  1/2    -392.054654     2     2    core     -
          V      7  23   2  s  1/2     -43.010600     2     4    core     -
          V      7  23   2  p  1/2     -36.134879
          V      7  23   2  p  3/2     -35.614590     6    10    core     -
          V      7  23   3  s  1/2      -3.953416     2    12    core     -
          V      7  23   3  p  1/2      -2.096150
          V      7  23   3  p  3/2      -2.034591     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219544     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064008     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752297
          Cr     8  24   2  p  3/2     -40.118698     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502011     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471114
          Cr     8  24   3  p  3/2      -2.394328     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823580      -345271.655    -0.997
   1   1s1/2  1/2  -1   2    -109.38822885       345271.660     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162411       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75161640        23337.707     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238624        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238320        -1181.620    -0.333
   1   2p1/2 -1/2   1   5      -3.99470390        -6005.157     0.333
   1   2p3/2  1/2  -2   3      -3.96238016         1181.063     0.333
   1   2p1/2  1/2   1   3      -3.99470694         6005.713    -0.333
   1   2p3/2  3/2  -2   2      -3.96237712         3544.024     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    -355.62256719     -1761355.429    -0.992
   2   1s1/2  1/2  -1   2    -355.62256544      1761355.437     0.992
                                                      0.008    -0.000

   2   2s1/2 -1/2  -1   8     -38.13324787      -154129.612    -0.999
   2   2s1/2  1/2  -1   3     -38.13317513       154130.001     0.999
                                                      0.389    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608568       -25846.402    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606633        -8616.469    -0.333
   2   2p1/2 -1/2   1   5     -31.68904733       -45067.087     0.332
   2   2p3/2  1/2  -2   3     -31.26604699         8614.488     0.333
   2   2p1/2  1/2   1   3     -31.68906632        45069.001    -0.332
   2   2p3/2  3/2  -2   2     -31.26602764        25846.468     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37060488       -21222.698    -1.000
   2   3s1/2  1/2  -1   3      -3.37039420        21222.625     1.000
                                                     -0.073     0.000

   2   3p3/2 -3/2  -2  14      -1.63858181        -2966.703    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851249         -992.511    -0.329
   2   3p1/2 -1/2   1   5      -1.68654638        -5184.054     0.329
   2   3p3/2  1/2  -2   3      -1.63844336          985.330     0.337
   2   3p1/2  1/2   1   3      -1.68661564         5191.254    -0.337
   2   3p3/2  3/2  -2   3      -1.63837444         2966.684     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.322
                                      (S)             0.324
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000148

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152073     -2023733.277    -0.991
   3   1s1/2  1/2  -1   2    -392.03151754      2023733.333     0.991
                                                      0.056    -0.000

   3   2s1/2 -1/2  -1   7     -42.98708507      -180156.863    -0.998
   3   2s1/2  1/2  -1   3     -42.98668629       180159.052     0.998
                                                      2.189    -0.000

   3   2p3/2 -3/2  -2   9     -35.59110596       -30275.915    -0.998
   3   2p3/2 -1/2  -2   3     -35.59100114       -10097.147    -0.332
   3   2p1/2 -1/2   1   5     -36.11118979       -53008.556     0.331
   3   2p3/2  1/2  -2   3     -35.59089635        10086.928     0.333
   3   2p1/2  1/2   1   3     -36.11129240        53018.400    -0.332
   3   2p3/2  3/2  -2   3     -35.59079161        30276.285     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93417644       -25389.002    -1.000
   3   3s1/2  1/2  -1   3      -3.93313995        25388.319     1.000
                                                     -0.682     0.000

   3   3p3/2 -3/2  -2  14      -2.01655070        -3599.460    -1.000
   3   3p3/2 -1/2  -2   4      -2.01620886        -1216.898    -0.318
   3   3p1/2 -1/2   1   5      -2.07731011        -6305.193     0.318
   3   3p3/2  1/2  -2   3      -2.01587080         1183.492     0.348
   3   3p1/2  1/2   1   3      -2.07764917         6338.756    -0.348
   3   3p3/2  3/2  -2   3      -2.01553642         3599.299     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.554
                                      (S)             1.562
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000303

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20470501     -2312159.412    -0.990
   4   1s1/2  1/2  -1   2    -430.20469706      2312159.572     0.990
                                                      0.160    -0.000

   4   2s1/2 -1/2  -1   7     -48.05054103      -209106.427    -0.998
   4   2s1/2  1/2  -1   3     -48.04959301       209111.690     0.998
                                                      5.262    -0.000

   4   2p3/2 -3/2  -2   9     -40.10506502       -35186.068    -0.998
   4   2p3/2 -1/2  -2   3     -40.10481691       -11740.400    -0.332
   4   2p1/2 -1/2   1   5     -40.73816440       -61871.949     0.331
   4   2p3/2  1/2  -2   3     -40.10456899        11717.314     0.334
   4   2p1/2  1/2   1   3     -40.73840686        61894.133    -0.333
   4   2p3/2  3/2  -2   3     -40.10432126        35186.956     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.49072690       -29941.194    -1.000
   4   3s1/2  1/2  -1   3      -4.48849735        29938.937     1.000
                                                     -2.257     0.000

   4   3p3/2 -3/2  -2  14      -2.38368547        -4284.719    -1.000
   4   3p3/2 -1/2  -2   4      -2.38294893        -1463.649    -0.308
   4   3p1/2 -1/2   1   5      -2.45896116        -7526.668     0.307
   4   3p3/2  1/2  -2   4      -2.38222645         1395.478     0.358
   4   3p1/2  1/2   1   4      -2.45968690         7595.346    -0.358
   4   3p3/2  3/2  -2   3      -2.38151725         4284.210     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.151
                                      (S)             3.166
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000260

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085373      -345275.143    -0.997
   5   1s1/2  1/2  -1   2    -109.41085570       345275.149     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831347       -23350.201    -1.000
   5   2s1/2  1/2  -1   2      -6.76831441        23350.208     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924476        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924503        -1182.313    -0.333
   5   2p1/2 -1/2   1   6      -4.01159838        -6010.475     0.333
   5   2p3/2  1/2  -2   3      -3.97924530         1182.363     0.333
   5   2p1/2  1/2   1   3      -4.01159810         6010.424    -0.333
   5   2p3/2  3/2  -2   2      -3.97924557         3547.015     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    -355.64714520     -1761353.778    -0.992
   6   1s1/2  1/2  -1   2    -355.64714143      1761353.795     0.992
                                                      0.017    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981036      -154128.726    -0.999
   6   2s1/2  1/2  -1   2     -38.15979926       154128.768     0.999
                                                      0.042    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244400       -25845.897    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244056        -8615.477    -0.333
   6   2p1/2 -1/2   1   5     -31.71542661       -45066.916     0.332
   6   2p3/2  1/2  -2   3     -31.29243711         8615.123     0.333
   6   2p1/2  1/2   1   3     -31.71543002        45067.263    -0.332
   6   2p3/2  3/2  -2   2     -31.29243366        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108538       -21256.169    -1.000
   6   3s1/2  1/2  -1   3      -3.39104893        21256.194     1.000
                                                      0.026    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731986        -2974.429    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730689         -992.151    -0.333
   6   3p1/2 -1/2   1   5      -1.70555459        -5200.204     0.332
   6   3p3/2  1/2  -2   3      -1.65729393          990.807     0.334
   6   3p1/2  1/2   1   3      -1.70556750         5201.537    -0.334
   6   3p3/2  3/2  -2   3      -1.65728097         2974.440     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.084
                                      (S)             0.085
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000074

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465510     -2023733.582    -0.991
   7   1s1/2  1/2  -1   2    -392.05465278      2023733.575     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.01053219      -180158.438    -0.998
   7   2s1/2  1/2  -1   3     -43.01066861       180157.673     0.998
                                                     -0.765     0.000

   7   2p3/2 -3/2  -2   9     -35.61453674       -30276.038    -0.998
   7   2p3/2 -1/2  -2   3     -35.61457213       -10090.266    -0.333
   7   2p1/2 -1/2   1   5     -36.13489655       -53014.904     0.332
   7   2p3/2  1/2  -2   3     -35.61460752        10093.717     0.333
   7   2p1/2  1/2   1   3     -36.13486192        53011.585    -0.332
   7   2p3/2  3/2  -2   2     -35.61464291        30275.908     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95324093       -25413.797    -1.000
   7   3s1/2  1/2  -1   3      -3.95359078        25414.065     1.000
                                                      0.267    -0.000

   7   3p3/2 -3/2  -2  14      -2.03442070        -3605.507    -1.000
   7   3p3/2 -1/2  -2   3      -2.03453364        -1196.294    -0.338
   7   3p1/2 -1/2   1   5      -2.09620691        -6338.438     0.338
   7   3p3/2  1/2  -2   3      -2.03464699         1207.490     0.328
   7   3p1/2  1/2   1   3      -2.09609314         6327.176    -0.328
   7   3p3/2  3/2  -2   3      -2.03476076         3605.573     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.502
                                      (S)            -0.504
  *********************************************************


          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    -430.21953840     -2312162.349    -0.990
   8   1s1/2  1/2  -1   2    -430.21954908      2312161.988     0.990
                                                     -0.360     0.000

   8   2s1/2 -1/2  -1   7     -48.06290107      -209116.459    -0.998
   8   2s1/2  1/2  -1   3     -48.06511488       209104.132     0.998
                                                    -12.327     0.000

   8   2p3/2 -3/2  -2   9     -40.11783085       -35187.865    -0.998
   8   2p3/2 -1/2  -2   3     -40.11840785       -11702.137    -0.335
   8   2p1/2 -1/2   1   5     -40.75258038       -61909.358     0.334
   8   2p3/2  1/2  -2   3     -40.11898587        11755.962     0.330
   8   2p1/2  1/2   1   3     -40.75201515        61857.646    -0.329
   8   2p3/2  3/2  -2   3     -40.11956493        35185.783     0.998
                                                      0.031     0.000

   8   3s1/2 -1/2  -1  11      -4.49941581       -29950.465    -1.000
   8   3s1/2  1/2  -1   3      -4.50460545        29955.843     1.000
                                                      5.378    -0.000

   8   3p3/2 -3/2  -2  14      -2.39180711        -4287.355    -1.000
   8   3p3/2 -1/2  -2   4      -2.39341579        -1357.542    -0.390
   8   3p1/2 -1/2   1   5      -2.47203065        -7640.713     0.390
   8   3p3/2  1/2  -2   4      -2.39509347         1516.293     0.273
   8   3p1/2  1/2   1   4      -2.47034522         7480.746    -0.273
   8   3p3/2  3/2  -2   3      -2.39684986         4288.572     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -7.278
                                      (S)            -7.310
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000491


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324744430
                  INT       -0.0324744430     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000553958
                  INT       -0.0000553958     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000013808
                  INT        0.0000013808     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240680153
                  INT       -0.0240680153     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001774336
                  INT       -0.0001774336     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000327389
                  INT       -0.0000327389     RAT   1.0000000000
 IT   3  charge   DNS        0.0010799058
                  INT        0.0010799058     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011139977
                  INT       -0.0011139977     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000212894
                  INT        0.0000212894     RAT   1.0000000000
 IT   4  charge   DNS        0.0152161315
                  INT        0.0152161315     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012268617
                  INT       -0.0012268617     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000033756
                  INT       -0.0000033756     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329304961
                  INT       -0.0329304961     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000637813
                  INT       -0.0000637813     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000269
                  INT       -0.0000000269     RAT   0.9999999966
 IT   6  charge   DNS       -0.0499934391
                  INT       -0.0499934391     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002820630
                  INT       -0.0002820630     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000057751
                  INT        0.0000057751     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436085698
                  INT       -0.0436085698     RAT   1.0000000000
 IT   7  spin     DNS        0.0000019106
                  INT        0.0000019106     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000228296
                  INT       -0.0000228296     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277405414
                  INT       -0.0277405414     RAT   1.0000000000
 IT   8  spin     DNS        0.0018822538
                  INT        0.0018822538     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001167154
                  INT       -0.0001167154     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000029267
 <SCF>:     TOTDOSEF    30.2890959175  TOTDOSEFX   30.2890959175

 <CHRDNS>:  TOTNOS       9.0000029267  DQ           0.0000029267
 <CHRDNS>:  TOTDOS      30.2890959175  TOTDOSX     30.2890959175


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000293 els.
 E_F CORRECTION     -0.00000010
 NEW FERMI ENERGY    0.69920641


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0004  -0.0002  -0.00000  0.00000    -0.57 s      0.00
  p    1.5607   1.5347    0.0046  -0.0003   0.00017 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0094   0.0003  -0.00048 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0020   0.0002  -0.00011  0.00000   -0.00
 sum   3.5361   2.9680    0.0164  -0.0000  -0.00041 -0.00001    -0.57 v+c   -0.57
 E_band         1.28632218 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0001  -0.00000  0.00000    -0.80 s      0.32
  p    2.6622   0.6619   -0.0073  -0.0002   0.00005 -0.00001    -0.02 ns    -0.00
  d   17.3162   2.6044   -0.2160  -0.0033   0.01026 -0.00012    -0.02 cor    0.32
  f    0.3788   0.0666    0.0019   0.0002  -0.00008  0.00000   -0.00
 sum  20.5229   3.8965   -0.2212  -0.0034   0.01023 -0.00013    -0.83 v+c   -0.51
 E_band         2.21885353 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0003  -0.00000  0.00000    -1.67 s      1.56
  p    2.4760   0.7278   -0.0040  -0.0004   0.00009 -0.00001    -0.01 ns    -0.01
  d   17.7909   3.5920   -0.1145  -0.0159   0.00397  0.00023     0.12 cor    1.55
  f    0.3654   0.0633    0.0019   0.0002  -0.00008  0.00000   -0.00
 sum  20.7929   4.9896   -0.1164  -0.0165   0.00397  0.00022    -1.56 v+c   -0.01
 E_band         2.86840015 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0003  -0.0004  -0.00000  0.00000    -2.61 s      3.17
  p    2.4091   0.7692   -0.0025  -0.0007   0.00010 -0.00001    -0.00 ns    -0.01
  d   16.2506   4.5988    0.0800  -0.0314  -0.00690  0.00027     0.23 cor    3.15
  f    0.3523   0.0605    0.0018   0.0002  -0.00008  0.00000   -0.00
 sum  19.1721   6.0683    0.0796  -0.0324  -0.00688  0.00027    -2.37 v+c    0.78
 E_band         3.50216217 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0020   0.0001  -0.00000 -0.00000     0.40 s      0.01
  p    1.4921   1.5392    0.0050  -0.0001  -0.00009  0.00000     0.00 ns     0.00
  d    1.9191   0.3695   -0.0042  -0.0005   0.00034 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0007  -0.0002   0.00003 -0.00000    0.00
 sum   3.9891   3.0118    0.0021  -0.0007   0.00028  0.00000     0.41 v+c    0.42
 E_band         1.26496391 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0018  -0.0001  -0.00000  0.00000    -0.21 s      0.08
  p    2.0717   0.7246    0.0022  -0.0005  -0.00011  0.00000     0.01 ns    -0.00
  d   11.9310   2.5905    0.0772  -0.0008  -0.00351  0.00003     0.01 cor    0.08
  f    0.3699   0.0687   -0.0005  -0.0002   0.00003 -0.00000    0.00
 sum  14.5893   3.9358    0.0807  -0.0015  -0.00359  0.00004    -0.19 v+c   -0.11
 E_band         2.16197550 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0018   0.0000  -0.00000 -0.00000     0.25 s     -0.50
  p    1.9747   0.7830    0.0028  -0.0003  -0.00011  0.00000     0.01 ns     0.00
  d   16.7921   3.5852    0.1404   0.0054  -0.00452 -0.00015    -0.06 cor   -0.50
  f    0.3550   0.0657   -0.0006  -0.0002   0.00003 -0.00000    0.00
 sum  19.3409   5.0266    0.1444   0.0049  -0.00461 -0.00015     0.20 v+c   -0.30
 E_band         2.80458975 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0018   0.0007  -0.00000 -0.00000     4.19 s     -7.31
  p    1.9597   0.8148    0.0017   0.0007  -0.00009 -0.00000    -0.01 ns     0.03
  d   21.2732   4.6079    0.1728   0.0724   0.02442 -0.00102    -0.69 cor   -7.28
  f    0.3409   0.0627   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  23.7987   6.1069    0.1758   0.0737   0.02435 -0.00102     3.48 v+c   -3.80
 E_band         3.45566075 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2891   9.0000             0.0053           -0.00016
 E_band         4.88406687 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968044982830749     
 <SCF>:   QEL    21.896540576875765     
 <SCF>:   QEL    22.989640478492785     
 <SCF>:   QEL    24.068279104037156     
 <SCF>:   QEL    13.011772617212340     
 <SCF>:   QEL    21.935753323370907     
 <SCF>:   QEL    23.026561662905078     
 <SCF>:   QEL    24.106861416945556     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10686   0.10686   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211415

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.6084D-05     B =  4.9779D-06
     rms-error for type  2:  V =  1.3078D-05     B =  2.3204D-05
     rms-error for type  3:  V =  7.6941D-06     B =  2.2624D-05
     rms-error for type  4:  V =  8.1312D-06     B =  3.8036D-05
     rms-error for type  5:  V =  2.3770D-05     B =  8.4696D-06
     rms-error for type  6:  V =  8.7672D-06     B =  4.1034D-06
     rms-error for type  7:  V =  1.0366D-05     B =  2.5131D-05
     rms-error for type  8:  V =  6.8084D-06     B =  9.6464D-05
     iter. 107     average:  V =  2.3770D-05     B =  9.6464D-05

     execution time for last iteration        13.806 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 107 ERR 0.238E-04 0.965E-04 EF  0.69921 -0.00000 D  30.289 M   0.0053  -0.0002
     ETOT      -3090.30211415    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751620     2     4    core     -
          Al     1  13   2  p  1/2      -3.994705
          Al     1  13   2  p  3/2      -3.962382     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622567     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133212     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689057
          Ti     2  22   2  p  3/2     -31.266057     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370500     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686581
          Ti     2  22   3  p  3/2      -1.638478     6    18    core     -

          V      3  23   1  s  1/2    -392.031520     2     2    core     -
          V      3  23   2  s  1/2     -42.986886     2     4    core     -
          V      3  23   2  p  1/2     -36.111241
          V      3  23   2  p  3/2     -35.590949     6    10    core     -
          V      3  23   3  s  1/2      -3.933658     2    12    core     -
          V      3  23   3  p  1/2      -2.077476
          V      3  23   3  p  3/2      -2.016044     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204702     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050067     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738286
          Cr     4  24   2  p  3/2     -40.104694     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489612     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459310
          Cr     4  24   3  p  3/2      -2.382601     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768314     2     4    core     -
          Al     5  13   2  p  1/2      -4.011598
          Al     5  13   2  p  3/2      -3.979245     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647144     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159805     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715428
          Ti     6  22   2  p  3/2     -31.292439     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391067     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705561
          Ti     6  22   3  p  3/2      -1.657300     6    18    core     -

          V      7  23   1  s  1/2    -392.054655     2     2    core     -
          V      7  23   2  s  1/2     -43.010601     2     4    core     -
          V      7  23   2  p  1/2     -36.134879
          V      7  23   2  p  3/2     -35.614590     6    10    core     -
          V      7  23   3  s  1/2      -3.953416     2    12    core     -
          V      7  23   3  p  1/2      -2.096150
          V      7  23   3  p  3/2      -2.034591     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219545     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064008     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752297
          Cr     8  24   2  p  3/2     -40.118698     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502011     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471114
          Cr     8  24   3  p  3/2      -2.394328     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823557      -345271.655    -0.997
   1   1s1/2  1/2  -1   2    -109.38822864       345271.660     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162402       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75161633        23337.707     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238615        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238312        -1181.619    -0.333
   1   2p1/2 -1/2   1   5      -3.99470383        -6005.157     0.333
   1   2p3/2  1/2  -2   3      -3.96238009         1181.064     0.333
   1   2p1/2  1/2   1   3      -3.99470686         6005.713    -0.333
   1   2p3/2  3/2  -2   2      -3.96237706         3544.024     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    -355.62256770     -1761355.430    -0.992
   2   1s1/2  1/2  -1   2    -355.62256594      1761355.437     0.992
                                                      0.008    -0.000

   2   2s1/2 -1/2  -1   8     -38.13324791      -154129.613    -0.999
   2   2s1/2  1/2  -1   3     -38.13317535       154130.001     0.999
                                                      0.389    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608579       -25846.402    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606648        -8616.466    -0.333
   2   2p1/2 -1/2   1   5     -31.68904753       -45067.090     0.332
   2   2p3/2  1/2  -2   3     -31.26604718         8614.490     0.333
   2   2p1/2  1/2   1   3     -31.68906647        45068.999    -0.332
   2   2p3/2  3/2  -2   2     -31.26602788        25846.468     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37060461       -21222.698    -1.000
   2   3s1/2  1/2  -1   3      -3.37039444        21222.625     1.000
                                                     -0.073     0.000

   2   3p3/2 -3/2  -2  14      -1.63858155        -2966.703    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851240         -992.502    -0.329
   2   3p1/2 -1/2   1   5      -1.68654646        -5184.063     0.329
   2   3p3/2  1/2  -2   3      -1.63844344          985.338     0.337
   2   3p1/2  1/2   1   3      -1.68661555         5191.245    -0.337
   2   3p3/2  3/2  -2   3      -1.63837468         2966.684     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.321
                                      (S)             0.323
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000147

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152143     -2023733.278    -0.991
   3   1s1/2  1/2  -1   2    -392.03151824      2023733.334     0.991
                                                      0.056    -0.000

   3   2s1/2 -1/2  -1   7     -42.98708510      -180156.865    -0.998
   3   2s1/2  1/2  -1   3     -42.98668677       180159.052     0.998
                                                      2.186    -0.000

   3   2p3/2 -3/2  -2   9     -35.59110608       -30275.916    -0.998
   3   2p3/2 -1/2  -2   3     -35.59100138       -10097.142    -0.332
   3   2p1/2 -1/2   1   5     -36.11119016       -53008.562     0.331
   3   2p3/2  1/2  -2   3     -35.59089672        10086.934     0.333
   3   2p1/2  1/2   1   3     -36.11129265        53018.394    -0.332
   3   2p3/2  3/2  -2   3     -35.59079210        30276.285     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93417585       -25389.002    -1.000
   3   3s1/2  1/2  -1   3      -3.93314057        25388.320     1.000
                                                     -0.681     0.000

   3   3p3/2 -3/2  -2  14      -2.01655012        -3599.460    -1.000
   3   3p3/2 -1/2  -2   4      -2.01620868        -1216.878    -0.318
   3   3p1/2 -1/2   1   5      -2.07731031        -6305.214     0.318
   3   3p3/2  1/2  -2   3      -2.01587102         1183.511     0.348
   3   3p1/2  1/2   1   3      -2.07764898         6338.738    -0.348
   3   3p3/2  3/2  -2   3      -2.01553702         3599.299     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.552
                                      (S)             1.561
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000303

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20470625     -2312159.413    -0.990
   4   1s1/2  1/2  -1   2    -430.20469831      2312159.573     0.990
                                                      0.160    -0.000

   4   2s1/2 -1/2  -1   7     -48.05054084      -209106.432    -0.998
   4   2s1/2  1/2  -1   3     -48.04959406       209111.688     0.998
                                                      5.256    -0.000

   4   2p3/2 -3/2  -2   9     -40.10506505       -35186.069    -0.998
   4   2p3/2 -1/2  -2   3     -40.10481726       -11740.385    -0.332
   4   2p1/2 -1/2   1   5     -40.73816508       -61871.964     0.331
   4   2p3/2  1/2  -2   3     -40.10456967        11717.329     0.334
   4   2p1/2  1/2   1   3     -40.73840723        61894.119    -0.333
   4   2p3/2  3/2  -2   3     -40.10432226        35186.956     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.49072546       -29941.193    -1.000
   4   3s1/2  1/2  -1   3      -4.48849885        29938.939     1.000
                                                     -2.254     0.000

   4   3p3/2 -3/2  -2  14      -2.38368407        -4284.719    -1.000
   4   3p3/2 -1/2  -2   4      -2.38294851        -1463.601    -0.308
   4   3p1/2 -1/2   1   5      -2.45896163        -7526.717     0.308
   4   3p3/2  1/2  -2   4      -2.38222698         1395.520     0.358
   4   3p1/2  1/2   1   4      -2.45968641         7595.305    -0.358
   4   3p3/2  3/2  -2   3      -2.38151871         4284.211     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.147
                                      (S)             3.161
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000260

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085356      -345275.143    -0.997
   5   1s1/2  1/2  -1   2    -109.41085553       345275.149     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831345       -23350.201    -1.000
   5   2s1/2  1/2  -1   2      -6.76831441        23350.208     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924476        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924503        -1182.313    -0.333
   5   2p1/2 -1/2   1   6      -4.01159838        -6010.475     0.333
   5   2p3/2  1/2  -2   3      -3.97924530         1182.363     0.333
   5   2p1/2  1/2   1   3      -4.01159810         6010.424    -0.333
   5   2p3/2  3/2  -2   2      -3.97924557         3547.015     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    -355.64714563     -1761353.778    -0.992
   6   1s1/2  1/2  -1   2    -355.64714186      1761353.795     0.992
                                                      0.017    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981045      -154128.726    -0.999
   6   2s1/2  1/2  -1   2     -38.15979936       154128.769     0.999
                                                      0.042    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244414       -25845.897    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244069        -8615.477    -0.333
   6   2p1/2 -1/2   1   5     -31.71542674       -45066.916     0.332
   6   2p3/2  1/2  -2   3     -31.29243724         8615.123     0.333
   6   2p1/2  1/2   1   3     -31.71543016        45067.263    -0.332
   6   2p3/2  3/2  -2   2     -31.29243379        25845.904     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108539       -21256.169    -1.000
   6   3s1/2  1/2  -1   3      -3.39104895        21256.194     1.000
                                                      0.026    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731987        -2974.429    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730690         -992.151    -0.333
   6   3p1/2 -1/2   1   5      -1.70555461        -5200.204     0.332
   6   3p3/2  1/2  -2   3      -1.65729394          990.807     0.334
   6   3p1/2  1/2   1   3      -1.70556751         5201.537    -0.334
   6   3p3/2  3/2  -2   3      -1.65728099         2974.440     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.084
                                      (S)             0.085
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000074

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465570     -2023733.583    -0.991
   7   1s1/2  1/2  -1   2    -392.05465338      2023733.576     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.01053239      -180158.438    -0.998
   7   2s1/2  1/2  -1   3     -43.01066877       180157.674     0.998
                                                     -0.765     0.000

   7   2p3/2 -3/2  -2   9     -35.61453698       -30276.038    -0.998
   7   2p3/2 -1/2  -2   3     -35.61457236       -10090.266    -0.333
   7   2p1/2 -1/2   1   5     -36.13489678       -53014.904     0.332
   7   2p3/2  1/2  -2   3     -35.61460774        10093.717     0.333
   7   2p1/2  1/2   1   3     -36.13486216        53011.586    -0.332
   7   2p3/2  3/2  -2   2     -35.61464313        30275.908     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95324100       -25413.798    -1.000
   7   3s1/2  1/2  -1   3      -3.95359076        25414.065     1.000
                                                      0.267    -0.000

   7   3p3/2 -3/2  -2  14      -2.03442077        -3605.507    -1.000
   7   3p3/2 -1/2  -2   3      -2.03453367        -1196.295    -0.338
   7   3p1/2 -1/2   1   5      -2.09620692        -6338.437     0.338
   7   3p3/2  1/2  -2   3      -2.03464700         1207.488     0.328
   7   3p1/2  1/2   1   3      -2.09609318         6327.177    -0.328
   7   3p3/2  3/2  -2   3      -2.03476074         3605.574     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.502
                                      (S)            -0.504
  *********************************************************


          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    -430.21953975     -2312162.350    -0.990
   8   1s1/2  1/2  -1   2    -430.21955041      2312161.990     0.990
                                                     -0.360     0.000

   8   2s1/2 -1/2  -1   7     -48.06290327      -209116.451    -0.998
   8   2s1/2  1/2  -1   3     -48.06511364       209104.143     0.998
                                                    -12.308     0.000

   8   2p3/2 -3/2  -2   9     -40.11783277       -35187.864    -0.998
   8   2p3/2 -1/2  -2   3     -40.11840887       -11702.179    -0.335
   8   2p1/2 -1/2   1   5     -40.75258052       -61909.319     0.334
   8   2p3/2  1/2  -2   3     -40.11898600        11755.920     0.330
   8   2p1/2  1/2   1   3     -40.75201616        61857.688    -0.329
   8   2p3/2  3/2  -2   3     -40.11956416        35185.785     0.998
                                                      0.031     0.000

   8   3s1/2 -1/2  -1  11      -4.49941988       -29950.470    -1.000
   8   3s1/2  1/2  -1   3      -4.50460149        29955.839     1.000
                                                      5.369    -0.000

   8   3p3/2 -3/2  -2  14      -2.39181105        -4287.356    -1.000
   8   3p3/2 -1/2  -2   4      -2.39341735        -1357.642    -0.390
   8   3p1/2 -1/2   1   5      -2.47202917        -7640.612     0.389
   8   3p3/2  1/2  -2   4      -2.39509245         1516.146     0.273
   8   3p1/2  1/2   1   4      -2.47034634         7480.894    -0.273
   8   3p3/2  3/2  -2   3      -2.39684600         4288.571     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -7.267
                                      (S)            -7.299
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000490


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324744262
                  INT       -0.0324744262     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000553115
                  INT       -0.0000553115     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000013788
                  INT        0.0000013788     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240680691
                  INT       -0.0240680691     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001771049
                  INT       -0.0001771049     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000326923
                  INT       -0.0000326923     RAT   1.0000000000
 IT   3  charge   DNS        0.0010798999
                  INT        0.0010798999     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011124289
                  INT       -0.0011124289     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000212628
                  INT        0.0000212628     RAT   1.0000000000
 IT   4  charge   DNS        0.0152162288
                  INT        0.0152162288     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012250909
                  INT       -0.0012250909     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000033709
                  INT       -0.0000033709     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329304847
                  INT       -0.0329304847     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000636860
                  INT       -0.0000636860     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000267
                  INT       -0.0000000267     RAT   0.9999999974
 IT   6  charge   DNS       -0.0499934103
                  INT       -0.0499934103     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002816449
                  INT       -0.0002816449     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000057699
                  INT        0.0000057699     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436085332
                  INT       -0.0436085332     RAT   1.0000000000
 IT   7  spin     DNS        0.0000020259
                  INT        0.0000020259     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000228004
                  INT       -0.0000228004     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277405898
                  INT       -0.0277405898     RAT   1.0000000000
 IT   8  spin     DNS        0.0018794707
                  INT        0.0018794707     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001165389
                  INT       -0.0001165389     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998544
 <SCF>:     TOTDOSEF    30.2891274840  TOTDOSEFX   30.2891274840

 <CHRDNS>:  TOTNOS       8.9999998544  DQ          -0.0000001456
 <CHRDNS>:  TOTDOS      30.2891274840  TOTDOSX     30.2891274840


 *******************************************************************************

 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    0.69920641


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0004  -0.0002  -0.00000  0.00000    -0.57 s      0.00
  p    1.5607   1.5347    0.0046  -0.0003   0.00017 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0093   0.0003  -0.00048 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0020   0.0002  -0.00011  0.00000   -0.00
 sum   3.5361   2.9680    0.0164  -0.0000  -0.00041 -0.00001    -0.57 v+c   -0.57
 E_band         1.28632217 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0001  -0.00000  0.00000    -0.79 s      0.32
  p    2.6622   0.6619   -0.0073  -0.0002   0.00005 -0.00001    -0.02 ns    -0.00
  d   17.3162   2.6044   -0.2157  -0.0033   0.01025 -0.00012    -0.02 cor    0.32
  f    0.3788   0.0666    0.0019   0.0002  -0.00008  0.00000   -0.00
 sum  20.5229   3.8965   -0.2208  -0.0034   0.01022 -0.00013    -0.83 v+c   -0.51
 E_band         2.21885375 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0003  -0.00000  0.00000    -1.67 s      1.56
  p    2.4760   0.7278   -0.0040  -0.0004   0.00009 -0.00001    -0.01 ns    -0.01
  d   17.7910   3.5920   -0.1143  -0.0159   0.00396  0.00023     0.12 cor    1.55
  f    0.3654   0.0633    0.0019   0.0002  -0.00008  0.00000   -0.00
 sum  20.7930   4.9896   -0.1162  -0.0165   0.00396  0.00022    -1.56 v+c   -0.01
 E_band         2.86840025 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0003  -0.0004  -0.00000  0.00000    -2.60 s      3.16
  p    2.4091   0.7692   -0.0025  -0.0007   0.00010 -0.00001    -0.00 ns    -0.01
  d   16.2507   4.5988    0.0799  -0.0314  -0.00689  0.00027     0.23 cor    3.15
  f    0.3523   0.0605    0.0018   0.0002  -0.00008  0.00000   -0.00
 sum  19.1721   6.0683    0.0795  -0.0324  -0.00688  0.00027    -2.37 v+c    0.78
 E_band         3.50216233 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0020   0.0001  -0.00000 -0.00000     0.40 s      0.01
  p    1.4921   1.5392    0.0050  -0.0001  -0.00009  0.00000     0.00 ns     0.00
  d    1.9191   0.3695   -0.0042  -0.0005   0.00034 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0007  -0.0002   0.00003 -0.00000    0.00
 sum   3.9891   3.0118    0.0021  -0.0007   0.00028  0.00000     0.41 v+c    0.42
 E_band         1.26496395 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0018  -0.0001  -0.00000  0.00000    -0.21 s      0.08
  p    2.0717   0.7246    0.0022  -0.0005  -0.00011  0.00000     0.01 ns    -0.00
  d   11.9310   2.5905    0.0771  -0.0008  -0.00350  0.00003     0.01 cor    0.08
  f    0.3699   0.0687   -0.0005  -0.0002   0.00003 -0.00000    0.00
 sum  14.5893   3.9358    0.0806  -0.0015  -0.00359  0.00004    -0.19 v+c   -0.11
 E_band         2.16197563 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0018   0.0000  -0.00000 -0.00000     0.25 s     -0.50
  p    1.9747   0.7830    0.0028  -0.0003  -0.00011  0.00000     0.01 ns     0.00
  d   16.7921   3.5852    0.1402   0.0054  -0.00451 -0.00015    -0.06 cor   -0.50
  f    0.3550   0.0657   -0.0006  -0.0002   0.00003 -0.00000    0.00
 sum  19.3409   5.0266    0.1442   0.0049  -0.00460 -0.00015     0.20 v+c   -0.30
 E_band         2.80458978 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0018   0.0007  -0.00000 -0.00000     4.18 s     -7.30
  p    1.9597   0.8148    0.0017   0.0007  -0.00009 -0.00000    -0.01 ns     0.03
  d   21.2733   4.6079    0.1725   0.0723   0.02438 -0.00101    -0.69 cor   -7.27
  f    0.3409   0.0627   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  23.7988   6.1069    0.1756   0.0736   0.02432 -0.00102     3.47 v+c   -3.79
 E_band         3.45566055 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2891   9.0000             0.0053           -0.00016
 E_band         4.88406697 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968044918395318     
 <SCF>:   QEL    21.896540887514735     
 <SCF>:   QEL    22.989640590148497     
 <SCF>:   QEL    24.068279247483979     
 <SCF>:   QEL    13.011772732756066     
 <SCF>:   QEL    21.935753522410501     
 <SCF>:   QEL    23.026561683804108     
 <SCF>:   QEL    24.106860727876356     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10686   0.10686  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211415

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.5119D-05     B =  4.8089D-06
     rms-error for type  2:  V =  1.0581D-05     B =  2.2987D-05
     rms-error for type  3:  V =  7.2739D-06     B =  2.3194D-05
     rms-error for type  4:  V =  8.3407D-06     B =  3.7600D-05
     rms-error for type  5:  V =  2.0945D-05     B =  8.4278D-06
     rms-error for type  6:  V =  6.5904D-06     B =  3.7896D-06
     rms-error for type  7:  V =  1.0775D-05     B =  2.4859D-05
     rms-error for type  8:  V =  4.7417D-06     B =  9.6689D-05
     iter. 108     average:  V =  2.0945D-05     B =  9.6689D-05

     execution time for last iteration        13.725 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 108 ERR 0.209E-04 0.967E-04 EF  0.69921  0.00000 D  30.289 M   0.0053  -0.0002
     ETOT      -3090.30211415    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751620     2     4    core     -
          Al     1  13   2  p  1/2      -3.994705
          Al     1  13   2  p  3/2      -3.962382     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622570     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133213     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689058
          Ti     2  22   2  p  3/2     -31.266058     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370499     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686581
          Ti     2  22   3  p  3/2      -1.638478     6    18    core     -

          V      3  23   1  s  1/2    -392.031523     2     2    core     -
          V      3  23   2  s  1/2     -42.986887     2     4    core     -
          V      3  23   2  p  1/2     -36.111243
          V      3  23   2  p  3/2     -35.590951     6    10    core     -
          V      3  23   3  s  1/2      -3.933658     2    12    core     -
          V      3  23   3  p  1/2      -2.077476
          V      3  23   3  p  3/2      -2.016044     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204708     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050070     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738289
          Cr     4  24   2  p  3/2     -40.104697     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489612     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459311
          Cr     4  24   3  p  3/2      -2.382602     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768314     2     4    core     -
          Al     5  13   2  p  1/2      -4.011598
          Al     5  13   2  p  3/2      -3.979245     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647146     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159806     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715429
          Ti     6  22   2  p  3/2     -31.292440     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391067     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705561
          Ti     6  22   3  p  3/2      -1.657301     6    18    core     -

          V      7  23   1  s  1/2    -392.054657     2     2    core     -
          V      7  23   2  s  1/2     -43.010602     2     4    core     -
          V      7  23   2  p  1/2     -36.134881
          V      7  23   2  p  3/2     -35.614591     6    10    core     -
          V      7  23   3  s  1/2      -3.953416     2    12    core     -
          V      7  23   3  p  1/2      -2.096150
          V      7  23   3  p  3/2      -2.034591     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219551     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064012     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752301
          Cr     8  24   2  p  3/2     -40.118702     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502012     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471115
          Cr     8  24   3  p  3/2      -2.394329     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823543      -345271.654    -0.997
   1   1s1/2  1/2  -1   2    -109.38822866       345271.659     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162388       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75161637        23337.708     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238602        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238306        -1181.613    -0.333
   1   2p1/2 -1/2   1   5      -3.99470384        -6005.164     0.333
   1   2p3/2  1/2  -2   3      -3.96238010         1181.070     0.333
   1   2p1/2  1/2   1   3      -3.99470680         6005.706    -0.333
   1   2p3/2  3/2  -2   2      -3.96237714         3544.025     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    -355.62257082     -1761355.432    -0.992
   2   1s1/2  1/2  -1   2    -355.62256910      1761355.440     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.13324826      -154129.620    -0.999
   2   2s1/2  1/2  -1   3     -38.13317717       154130.001     0.999
                                                      0.381    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608651       -25846.403    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606760        -8616.447    -0.333
   2   2p1/2 -1/2   1   5     -31.68904905       -45067.111     0.332
   2   2p3/2  1/2  -2   3     -31.26604869         8614.511     0.333
   2   2p1/2  1/2   1   3     -31.68906760        45068.981    -0.332
   2   2p3/2  3/2  -2   2     -31.26602978        25846.468     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37060242       -21222.698    -1.000
   2   3s1/2  1/2  -1   3      -3.37039649        21222.627     1.000
                                                     -0.071     0.000

   2   3p3/2 -3/2  -2  14      -1.63857939        -2966.703    -1.000
   2   3p3/2 -1/2  -2   4      -1.63851163         -992.429    -0.329
   2   3p1/2 -1/2   1   5      -1.68654707        -5184.137     0.329
   2   3p3/2  1/2  -2   3      -1.63844406          985.409     0.337
   2   3p1/2  1/2   1   3      -1.68661476         5191.174    -0.337
   2   3p3/2  3/2  -2   3      -1.63837669         2966.684     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.314
                                      (S)             0.317
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000145

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152505     -2023733.281    -0.991
   3   1s1/2  1/2  -1   2    -392.03152193      2023733.336     0.991
                                                      0.055    -0.000

   3   2s1/2 -1/2  -1   7     -42.98708245      -180156.892    -0.998
   3   2s1/2  1/2  -1   3     -42.98669248       180159.033     0.998
                                                      2.140    -0.000

   3   2p3/2 -3/2  -2   9     -35.59110456       -30275.920    -0.998
   3   2p3/2 -1/2  -2   3     -35.59100206       -10097.035    -0.332
   3   2p1/2 -1/2   1   5     -36.11119302       -53008.667     0.331
   3   2p3/2  1/2  -2   3     -35.59089959        10087.042     0.333
   3   2p1/2  1/2   1   3     -36.11129337        53018.293    -0.332
   3   2p3/2  3/2  -2   3     -35.59079716        30276.283     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93416521       -25388.996    -1.000
   3   3s1/2  1/2  -1   3      -3.93315163        25388.329     1.000
                                                     -0.667     0.000

   3   3p3/2 -3/2  -2  14      -2.01653969        -3599.458    -1.000
   3   3p3/2 -1/2  -2   4      -2.01620549        -1216.512    -0.319
   3   3p1/2 -1/2   1   5      -2.07731390        -6305.582     0.319
   3   3p3/2  1/2  -2   3      -2.01587490         1183.844     0.347
   3   3p1/2  1/2   1   3      -2.07764547         6338.403    -0.347
   3   3p3/2  3/2  -2   3      -2.01554783         3599.301     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.519
                                      (S)             1.528
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000297

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471210     -2312159.420    -0.990
   4   1s1/2  1/2  -1   2    -430.20470435      2312159.576     0.990
                                                      0.156    -0.000

   4   2s1/2 -1/2  -1   7     -48.05053141      -209106.505    -0.998
   4   2s1/2  1/2  -1   3     -48.04960840       209111.628     0.998
                                                      5.124    -0.000

   4   2p3/2 -3/2  -2   9     -40.10505857       -35186.081    -0.998
   4   2p3/2 -1/2  -2   3     -40.10481702       -11740.096    -0.332
   4   2p1/2 -1/2   1   5     -40.73817099       -61872.246     0.331
   4   2p3/2  1/2  -2   3     -40.10457564        11717.618     0.334
   4   2p1/2  1/2   1   3     -40.73840706        61893.845    -0.333
   4   2p3/2  3/2  -2   3     -40.10433444        35186.946     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.49069782       -29941.168    -1.000
   4   3s1/2  1/2  -1   3      -4.48852710        29938.970     1.000
                                                     -2.197     0.000

   4   3p3/2 -3/2  -2  14      -2.38365716        -4284.713    -1.000
   4   3p3/2 -1/2  -2   4      -2.38294041        -1462.676    -0.308
   4   3p1/2 -1/2   1   5      -2.45897033        -7527.649     0.308
   4   3p3/2  1/2  -2   4      -2.38223698         1396.305     0.357
   4   3p1/2  1/2   1   4      -2.45967693         7594.514    -0.357
   4   3p3/2  3/2  -2   3      -2.38154616         4284.218     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.068
                                      (S)             3.082
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000253

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085334      -345275.142    -0.997
   5   1s1/2  1/2  -1   2    -109.41085527       345275.148     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831355       -23350.202    -1.000
   5   2s1/2  1/2  -1   2      -6.76831447        23350.209     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924486        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924512        -1182.314    -0.333
   5   2p1/2 -1/2   1   6      -4.01159846        -6010.475     0.333
   5   2p3/2  1/2  -2   3      -3.97924539         1182.363     0.333
   5   2p1/2  1/2   1   3      -4.01159819         6010.425    -0.333
   5   2p3/2  3/2  -2   2      -3.97924565         3547.015     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    -355.64714759     -1761353.780    -0.992
   6   1s1/2  1/2  -1   2    -355.64714391      1761353.797     0.992
                                                      0.017    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981102      -154128.729    -0.999
   6   2s1/2  1/2  -1   2     -38.15980019       154128.770     0.999
                                                      0.041    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244485       -25845.898    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244149        -8615.473    -0.333
   6   2p1/2 -1/2   1   5     -31.71542763       -45066.921     0.332
   6   2p3/2  1/2  -2   3     -31.29243812         8615.128     0.333
   6   2p1/2  1/2   1   3     -31.71543097        45067.260    -0.332
   6   2p3/2  3/2  -2   2     -31.29243475        25845.904     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108513       -21256.170    -1.000
   6   3s1/2  1/2  -1   3      -3.39104956        21256.195     1.000
                                                      0.025    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731958        -2974.429    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730692         -992.135    -0.333
   6   3p1/2 -1/2   1   5      -1.70555494        -5200.220     0.332
   6   3p3/2  1/2  -2   3      -1.65729427          990.823     0.334
   6   3p1/2  1/2   1   3      -1.70556753         5201.521    -0.334
   6   3p3/2  3/2  -2   3      -1.65728162         2974.440     1.000
                                                     -0.001     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:  0.00000072

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465827     -2023733.585    -0.991
   7   1s1/2  1/2  -1   2    -392.05465601      2023733.578     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.01053569      -180158.428    -0.998
   7   2s1/2  1/2  -1   3     -43.01066753       180157.689     0.998
                                                     -0.739     0.000

   7   2p3/2 -3/2  -2   9     -35.61453996       -30276.036    -0.998
   7   2p3/2 -1/2  -2   3     -35.61457415       -10090.324    -0.333
   7   2p1/2 -1/2   1   5     -36.13489741       -53014.850     0.332
   7   2p3/2  1/2  -2   3     -35.61460835        10093.659     0.333
   7   2p1/2  1/2   1   3     -36.13486395        53011.643    -0.332
   7   2p3/2  3/2  -2   2     -35.61464256        30275.911     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95324713       -25413.803    -1.000
   7   3s1/2  1/2  -1   3      -3.95358519        25414.061     1.000
                                                      0.258    -0.000

   7   3p3/2 -3/2  -2  14      -2.03442673        -3605.508    -1.000
   7   3p3/2 -1/2  -2   3      -2.03453587        -1196.480    -0.338
   7   3p1/2 -1/2   1   5      -2.09620525        -6338.251     0.338
   7   3p3/2  1/2  -2   3      -2.03464539         1207.298     0.328
   7   3p1/2  1/2   1   3      -2.09609533         6327.369    -0.328
   7   3p3/2  3/2  -2   3      -2.03475531         3605.573     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.485
                                      (S)            -0.487
  *********************************************************


          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    -430.21954625     -2312162.350    -0.990
   8   1s1/2  1/2  -1   2    -430.21955667      2312161.999     0.990
                                                     -0.352     0.000

   8   2s1/2 -1/2  -1   7     -48.06293159      -209116.318    -0.998
   8   2s1/2  1/2  -1   3     -48.06509168       209104.290     0.998
                                                    -12.028     0.000

   8   2p3/2 -3/2  -2   9     -40.11785600       -35187.841    -0.998
   8   2p3/2 -1/2  -2   3     -40.11841902       -11702.785    -0.335
   8   2p1/2 -1/2   1   5     -40.75257762       -61908.739     0.334
   8   2p3/2  1/2  -2   3     -40.11898302        11755.305     0.330
   8   2p1/2  1/2   1   3     -40.75202610        61858.282    -0.329
   8   2p3/2  3/2  -2   3     -40.11954800        35185.810     0.998
                                                      0.031     0.000

   8   3s1/2 -1/2  -1  11      -4.49947986       -29950.535    -1.000
   8   3s1/2  1/2  -1   3      -4.50454360        29955.782     1.000
                                                      5.247    -0.000

   8   3p3/2 -3/2  -2  14      -2.39186929        -4287.371    -1.000
   8   3p3/2 -1/2  -2   4      -2.39344061        -1359.111    -0.388
   8   3p1/2 -1/2   1   5      -2.47200778        -7639.131     0.388
   8   3p3/2  1/2  -2   4      -2.39507775         1513.998     0.274
   8   3p1/2  1/2   1   4      -2.47036309         7483.058    -0.274
   8   3p3/2  3/2  -2   3      -2.39678971         4288.558     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -7.102
                                      (S)            -7.133
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000479


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324745350
                  INT       -0.0324745350     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000540526
                  INT       -0.0000540526     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000013461
                  INT        0.0000013461     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240670655
                  INT       -0.0240670655     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001733784
                  INT       -0.0001733784     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000319323
                  INT       -0.0000319323     RAT   1.0000000000
 IT   3  charge   DNS        0.0010801566
                  INT        0.0010801566     RAT   1.0000000000
 IT   3  spin     DNS       -0.0010870703
                  INT       -0.0010870703     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000207828
                  INT        0.0000207828     RAT   1.0000000000
 IT   4  charge   DNS        0.0152165772
                  INT        0.0152165772     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011964231
                  INT       -0.0011964231     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000032581
                  INT       -0.0000032581     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329304840
                  INT       -0.0329304840     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000622378
                  INT       -0.0000622378     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000300
                  INT       -0.0000000300     RAT   0.9999999971
 IT   6  charge   DNS       -0.0499934363
                  INT       -0.0499934363     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002753060
                  INT       -0.0002753060     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000056250
                  INT        0.0000056250     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436089265
                  INT       -0.0436089265     RAT   1.0000000000
 IT   7  spin     DNS        0.0000010281
                  INT        0.0000010281     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000222230
                  INT       -0.0000222230     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277422906
                  INT       -0.0277422906     RAT   1.0000000000
 IT   8  spin     DNS        0.0018361859
                  INT        0.0018361859     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001138686
                  INT       -0.0001138686     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000024693
 <SCF>:     TOTDOSEF    30.2890528500  TOTDOSEFX   30.2890528500

 <CHRDNS>:  TOTNOS       9.0000024693  DQ           0.0000024693
 <CHRDNS>:  TOTDOS      30.2890528500  TOTDOSX     30.2890528500


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000247 els.
 E_F CORRECTION     -0.00000008
 NEW FERMI ENERGY    0.69920633


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0004  -0.0002  -0.00000  0.00000    -0.55 s      0.00
  p    1.5607   1.5347    0.0045  -0.0003   0.00017 -0.00001    -0.00 ns     0.00
  d    1.4773   0.3218    0.0091   0.0003  -0.00047 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0020   0.0002  -0.00011  0.00000   -0.00
 sum   3.5361   2.9680    0.0160  -0.0000  -0.00040 -0.00001    -0.56 v+c   -0.56
 E_band         1.28632170 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0001  -0.00000  0.00000    -0.78 s      0.32
  p    2.6622   0.6619   -0.0071  -0.0002   0.00005 -0.00001    -0.01 ns    -0.00
  d   17.3161   2.6044   -0.2106  -0.0032   0.01001 -0.00012    -0.02 cor    0.31
  f    0.3788   0.0666    0.0019   0.0002  -0.00008  0.00000   -0.00
 sum  20.5228   3.8965   -0.2157  -0.0034   0.00998 -0.00013    -0.81 v+c   -0.50
 E_band         2.21885393 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0003  -0.00000  0.00000    -1.63 s      1.53
  p    2.4760   0.7278   -0.0039  -0.0004   0.00008 -0.00001    -0.01 ns    -0.01
  d   17.7908   3.5920   -0.1115  -0.0156   0.00386  0.00022     0.11 cor    1.52
  f    0.3654   0.0633    0.0018   0.0002  -0.00008  0.00000   -0.00
 sum  20.7928   4.9896   -0.1134  -0.0161   0.00387  0.00022    -1.53 v+c   -0.01
 E_band         2.86839980 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0003  -0.0004  -0.00000  0.00000    -2.54 s      3.08
  p    2.4091   0.7692   -0.0025  -0.0007   0.00009 -0.00001    -0.00 ns    -0.01
  d   16.2506   4.5988    0.0778  -0.0306  -0.00671  0.00027     0.23 cor    3.07
  f    0.3523   0.0605    0.0018   0.0002  -0.00008  0.00000   -0.00
 sum  19.1720   6.0683    0.0774  -0.0316  -0.00670  0.00026    -2.31 v+c    0.76
 E_band         3.50216253 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0020   0.0001  -0.00000 -0.00000     0.39 s      0.01
  p    1.4921   1.5392    0.0049  -0.0001  -0.00009  0.00000     0.00 ns     0.00
  d    1.9191   0.3695   -0.0041  -0.0005   0.00033 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0006  -0.0002   0.00003 -0.00000    0.00
 sum   3.9891   3.0118    0.0021  -0.0007   0.00027  0.00000     0.40 v+c    0.41
 E_band         1.26496375 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0017  -0.0001  -0.00000  0.00000    -0.21 s      0.08
  p    2.0717   0.7246    0.0022  -0.0004  -0.00011  0.00000     0.01 ns    -0.00
  d   11.9309   2.5905    0.0753  -0.0008  -0.00342  0.00003     0.01 cor    0.08
  f    0.3698   0.0687   -0.0005  -0.0002   0.00003 -0.00000    0.00
 sum  14.5892   3.9358    0.0787  -0.0015  -0.00350  0.00004    -0.19 v+c   -0.10
 E_band         2.16197532 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0017   0.0000  -0.00000 -0.00000     0.24 s     -0.49
  p    1.9747   0.7830    0.0027  -0.0003  -0.00011  0.00000     0.01 ns     0.00
  d   16.7920   3.5852    0.1369   0.0052  -0.00441 -0.00015    -0.06 cor   -0.48
  f    0.3550   0.0657   -0.0006  -0.0002   0.00002 -0.00000    0.00
 sum  19.3408   5.0266    0.1408   0.0047  -0.00449 -0.00015     0.19 v+c   -0.30
 E_band         2.80458905 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0017   0.0007  -0.00000 -0.00000     4.08 s     -7.13
  p    1.9597   0.8148    0.0017   0.0007  -0.00009 -0.00000    -0.01 ns     0.03
  d   21.2736   4.6079    0.1686   0.0707   0.02383 -0.00099    -0.68 cor   -7.10
  f    0.3409   0.0627   -0.0005  -0.0001   0.00003 -0.00000    0.00
 sum  23.7991   6.1069    0.1715   0.0719   0.02377 -0.00100     3.39 v+c   -3.71
 E_band         3.45566345 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2891   9.0000             0.0051           -0.00016
 E_band         4.88406706 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968044480330136     
 <SCF>:   QEL    21.896541005804693     
 <SCF>:   QEL    22.989640391805999     
 <SCF>:   QEL    24.068278987626449     
 <SCF>:   QEL    13.011772801447981     
 <SCF>:   QEL    21.935753522043139     
 <SCF>:   QEL    23.026561399903322     
 <SCF>:   QEL    24.106862298373024     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10686   0.10686   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211415

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.3019D-05     B =  4.5358D-06
     rms-error for type  2:  V =  9.4567D-06     B =  2.4307D-05
     rms-error for type  3:  V =  6.8955D-06     B =  2.5710D-05
     rms-error for type  4:  V =  6.5972D-06     B =  3.4671D-05
     rms-error for type  5:  V =  1.8888D-05     B =  8.5689D-06
     rms-error for type  6:  V =  6.7393D-06     B =  4.0010D-06
     rms-error for type  7:  V =  6.2241D-06     B =  2.7740D-05
     rms-error for type  8:  V =  7.6716D-06     B =  9.5312D-05
     iter. 109     average:  V =  1.8888D-05     B =  9.5312D-05

     execution time for last iteration        13.742 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 109 ERR 0.189E-04 0.953E-04 EF  0.69921 -0.00000 D  30.289 M   0.0051  -0.0002
     ETOT      -3090.30211415    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751620     2     4    core     -
          Al     1  13   2  p  1/2      -3.994705
          Al     1  13   2  p  3/2      -3.962382     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622575     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689060
          Ti     2  22   2  p  3/2     -31.266060     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370499     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686580
          Ti     2  22   3  p  3/2      -1.638478     6    18    core     -

          V      3  23   1  s  1/2    -392.031530     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933659     2    12    core     -
          V      3  23   3  p  1/2      -2.077477
          V      3  23   3  p  3/2      -2.016044     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204719     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489613     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459311
          Cr     4  24   3  p  3/2      -2.382602     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768314     2     4    core     -
          Al     5  13   2  p  1/2      -4.011599
          Al     5  13   2  p  3/2      -3.979245     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292441     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391068     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705562
          Ti     6  22   3  p  3/2      -1.657301     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010604     2     4    core     -
          V      7  23   2  p  1/2     -36.134883
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953417     2    12    core     -
          V      7  23   3  p  1/2      -2.096151
          V      7  23   3  p  3/2      -2.034592     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219564     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064019     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752309
          Cr     8  24   2  p  3/2     -40.118710     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502015     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471118
          Cr     8  24   3  p  3/2      -2.394332     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823495      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38822862       345271.658     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162364       -23337.711    -1.000
   1   2s1/2  1/2  -1   2      -6.75161660        23337.709     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238578        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238301        -1181.596    -0.333
   1   2p1/2 -1/2   1   5      -3.99470399        -6005.182     0.333
   1   2p3/2  1/2  -2   3      -3.96238024         1181.087     0.333
   1   2p1/2  1/2   1   3      -3.99470676         6005.689    -0.333
   1   2p3/2  3/2  -2   2      -3.96237747         3544.025     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    -355.62257564     -1761355.437    -0.992
   2   1s1/2  1/2  -1   2    -355.62257401      1761355.444     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.13324781      -154129.637    -0.999
   2   2s1/2  1/2  -1   3     -38.13318061       154129.996     0.999
                                                      0.360    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608682       -25846.407    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606895        -8616.394    -0.333
   2   2p1/2 -1/2   1   5     -31.68905145       -45067.165     0.332
   2   2p3/2  1/2  -2   3     -31.26605107         8614.564     0.333
   2   2p1/2  1/2   1   3     -31.68906899        45068.933    -0.332
   2   2p3/2  3/2  -2   2     -31.26603320        25846.468     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37059653       -21222.697    -1.000
   2   3s1/2  1/2  -1   3      -3.37040183        21222.630     1.000
                                                     -0.067     0.000

   2   3p3/2 -3/2  -2  14      -1.63857360        -2966.703    -1.000
   2   3p3/2 -1/2  -2   4      -1.63850953         -992.236    -0.330
   2   3p1/2 -1/2   1   5      -1.68654861        -5184.331     0.330
   2   3p3/2  1/2  -2   3      -1.63844564          985.598     0.337
   2   3p1/2  1/2   1   3      -1.68661263         5190.986    -0.337
   2   3p3/2  3/2  -2   3      -1.63838191         2966.685     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.298
                                      (S)             0.300
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000137

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03153141     -2023733.288    -0.991
   3   1s1/2  1/2  -1   2    -392.03152848      2023733.339     0.991
                                                      0.052    -0.000

   3   2s1/2 -1/2  -1   7     -42.98707409      -180156.961    -0.998
   3   2s1/2  1/2  -1   3     -42.98670653       180158.978     0.998
                                                      2.017    -0.000

   3   2p3/2 -3/2  -2   9     -35.59109899       -30275.932    -0.998
   3   2p3/2 -1/2  -2   3     -35.59100238       -10096.748    -0.332
   3   2p1/2 -1/2   1   5     -36.11119919       -53008.947     0.331
   3   2p3/2  1/2  -2   3     -35.59090580        10087.329     0.333
   3   2p1/2  1/2   1   3     -36.11129377        53018.020    -0.332
   3   2p3/2  3/2  -2   3     -35.59080926        30276.274     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93413662       -25388.980    -1.000
   3   3s1/2  1/2  -1   3      -3.93318128        25388.351     1.000
                                                     -0.629     0.000

   3   3p3/2 -3/2  -2  14      -2.01651169        -3599.455    -1.000
   3   3p3/2 -1/2  -2   4      -2.01619688        -1215.530    -0.320
   3   3p1/2 -1/2   1   5      -2.07732353        -6306.570     0.319
   3   3p3/2  1/2  -2   3      -2.01588529         1184.740     0.347
   3   3p1/2  1/2   1   3      -2.07763605         6337.504    -0.346
   3   3p3/2  3/2  -2   3      -2.01557681         3599.307     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.432
                                      (S)             1.440
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000280

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20472258     -2312159.435    -0.990
   4   1s1/2  1/2  -1   2    -430.20471534      2312159.580     0.990
                                                      0.145    -0.000

   4   2s1/2 -1/2  -1   7     -48.05050468      -209106.691    -0.998
   4   2s1/2  1/2  -1   3     -48.04964436       209111.466     0.998
                                                      4.775    -0.000

   4   2p3/2 -3/2  -2   9     -40.10503928       -35186.114    -0.998
   4   2p3/2 -1/2  -2   3     -40.10481414       -11739.331    -0.332
   4   2p1/2 -1/2   1   5     -40.73818434       -61872.986     0.331
   4   2p3/2  1/2  -2   3     -40.10458915        11718.380     0.334
   4   2p1/2  1/2   1   3     -40.73840438        61893.119    -0.333
   4   2p3/2  3/2  -2   3     -40.10436432        35186.920     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.49062488       -29941.099    -1.000
   4   3s1/2  1/2  -1   3      -4.48860156        29939.051     1.000
                                                     -2.048     0.000

   4   3p3/2 -3/2  -2  14      -2.38358617        -4284.698    -1.000
   4   3p3/2 -1/2  -2   4      -2.38291893        -1460.247    -0.310
   4   3p1/2 -1/2   1   5      -2.45899331        -7530.098     0.310
   4   3p3/2  1/2  -2   4      -2.38226323         1398.385     0.356
   4   3p1/2  1/2   1   4      -2.45965196         7592.420    -0.356
   4   3p3/2  3/2  -2   3      -2.38161851         4284.236     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.860
                                      (S)             2.873
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000236

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085290      -345275.141    -0.997
   5   1s1/2  1/2  -1   2    -109.41085471       345275.146     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831378       -23350.202    -1.000
   5   2s1/2  1/2  -1   2      -6.76831464        23350.209     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924510        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924535        -1182.316    -0.333
   5   2p1/2 -1/2   1   6      -4.01159867        -6010.473     0.333
   5   2p3/2  1/2  -2   3      -3.97924559         1182.361     0.333
   5   2p1/2  1/2   1   3      -4.01159842         6010.427    -0.333
   5   2p3/2  3/2  -2   2      -3.97924584         3547.015     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64715114     -1761353.784    -0.992
   6   1s1/2  1/2  -1   2    -355.64714766      1761353.799     0.992
                                                      0.016    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981198      -154128.734    -0.999
   6   2s1/2  1/2  -1   2     -38.15980181       154128.772     0.999
                                                      0.039    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244609       -25845.899    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244292        -8615.463    -0.333
   6   2p1/2 -1/2   1   5     -31.71542929       -45066.933     0.332
   6   2p3/2  1/2  -2   3     -31.29243976         8615.138     0.333
   6   2p1/2  1/2   1   3     -31.71543242        45067.251    -0.332
   6   2p3/2  3/2  -2   2     -31.29243660        25845.905     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108447       -21256.171    -1.000
   6   3s1/2  1/2  -1   3      -3.39105108        21256.195     1.000
                                                      0.024    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731884        -2974.430    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730696         -992.095    -0.333
   6   3p1/2 -1/2   1   5      -1.70555575        -5200.261     0.332
   6   3p3/2  1/2  -2   3      -1.65729508          990.863     0.334
   6   3p1/2  1/2   1   3      -1.70556757         5201.481    -0.334
   6   3p3/2  3/2  -2   3      -1.65728321         2974.440     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.077
                                      (S)             0.078
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000068

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466316     -2023733.588    -0.991
   7   1s1/2  1/2  -1   2    -392.05466104      2023733.583     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01054379      -180158.400    -0.998
   7   2s1/2  1/2  -1   3     -43.01066356       180157.728     0.998
                                                     -0.672     0.000

   7   2p3/2 -3/2  -2   9     -35.61454705       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.61457811       -10090.478    -0.333
   7   2p1/2 -1/2   1   5     -36.13489828       -53014.705     0.332
   7   2p3/2  1/2  -2   3     -35.61460917        10093.506     0.333
   7   2p1/2  1/2   1   3     -36.13486790        53011.792    -0.332
   7   2p3/2  3/2  -2   2     -35.61464023        30275.918     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95326336       -25413.817    -1.000
   7   3s1/2  1/2  -1   3      -3.95357038        25414.052     1.000
                                                      0.235    -0.000

   7   3p3/2 -3/2  -2  14      -2.03444252        -3605.511    -1.000
   7   3p3/2 -1/2  -2   3      -2.03454165        -1196.970    -0.338
   7   3p1/2 -1/2   1   5      -2.09620081        -6337.759     0.337
   7   3p3/2  1/2  -2   3      -2.03464110         1206.793     0.329
   7   3p1/2  1/2   1   3      -2.09610100         6327.878    -0.329
   7   3p3/2  3/2  -2   3      -2.03474087         3605.570     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.440
                                      (S)            -0.442
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000056

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21955954     -2312162.348    -0.990
   8   1s1/2  1/2  -1   2    -430.21956932      2312162.018     0.990
                                                     -0.330     0.000

   8   2s1/2 -1/2  -1   7     -48.06300487      -209115.961    -0.998
   8   2s1/2  1/2  -1   3     -48.06503290       209104.668     0.998
                                                    -11.293     0.000

   8   2p3/2 -3/2  -2   9     -40.11791561       -35187.782    -0.998
   8   2p3/2 -1/2  -2   3     -40.11844427       -11704.380    -0.335
   8   2p1/2 -1/2   1   5     -40.75256859       -61907.214     0.334
   8   2p3/2  1/2  -2   3     -40.11897379        11753.688     0.330
   8   2p1/2  1/2   1   3     -40.75205079        61859.841    -0.329
   8   2p3/2  3/2  -2   3     -40.11950417        35185.875     0.998
                                                      0.029     0.000

   8   3s1/2 -1/2  -1  11      -4.49963744       -29950.706    -1.000
   8   3s1/2  1/2  -1   3      -4.50439160        29955.632     1.000
                                                      4.926    -0.000

   8   3p3/2 -3/2  -2  14      -2.39202228        -4287.410    -1.000
   8   3p3/2 -1/2  -2   4      -2.39350140        -1363.005    -0.385
   8   3p1/2 -1/2   1   5      -2.47195196        -7635.205     0.385
   8   3p3/2  1/2  -2   4      -2.39503879         1508.394     0.278
   8   3p1/2  1/2   1   4      -2.47040749         7488.703    -0.278
   8   3p3/2  3/2  -2   3      -2.39664189         4288.524     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.668
                                      (S)            -6.697
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000450


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324747988
                  INT       -0.0324747988     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000507471
                  INT       -0.0000507471     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012604
                  INT        0.0000012604     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240646180
                  INT       -0.0240646180     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001635813
                  INT       -0.0001635813     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000299377
                  INT       -0.0000299377     RAT   1.0000000000
 IT   3  charge   DNS        0.0010807679
                  INT        0.0010807679     RAT   1.0000000000
 IT   3  spin     DNS       -0.0010201285
                  INT       -0.0010201285     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000195049
                  INT        0.0000195049     RAT   1.0000000000
 IT   4  charge   DNS        0.0152174645
                  INT        0.0152174645     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011209614
                  INT       -0.0011209614     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000029643
                  INT       -0.0000029643     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329304776
                  INT       -0.0329304776     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000584279
                  INT       -0.0000584279     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000382
                  INT       -0.0000000382     RAT   1.0000000001
 IT   6  charge   DNS       -0.0499934976
                  INT       -0.0499934976     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002586310
                  INT       -0.0002586310     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000052390
                  INT        0.0000052390     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436098909
                  INT       -0.0436098909     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000017194
                  INT       -0.0000017194     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000207034
                  INT       -0.0000207034     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277465107
                  INT       -0.0277465107     RAT   1.0000000000
 IT   8  spin     DNS        0.0017222605
                  INT        0.0017222605     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001068479
                  INT       -0.0001068479     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000076899
 <SCF>:     TOTDOSEF    30.2888871610  TOTDOSEFX   30.2888871610

 <CHRDNS>:  TOTNOS       9.0000076899  DQ           0.0000076899
 <CHRDNS>:  TOTDOS      30.2888871610  TOTDOSX     30.2888871610


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000769 els.
 E_F CORRECTION     -0.00000025
 NEW FERMI ENERGY    0.69920608


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0004  -0.0002  -0.00000  0.00000    -0.52 s      0.00
  p    1.5606   1.5347    0.0042  -0.0003   0.00016 -0.00000    -0.00 ns     0.00
  d    1.4773   0.3218    0.0086   0.0003  -0.00044 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0018   0.0002  -0.00010  0.00000   -0.00
 sum   3.5360   2.9680    0.0150  -0.0000  -0.00038 -0.00001    -0.52 v+c   -0.52
 E_band         1.28632042 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0001  -0.00000  0.00000    -0.73 s      0.30
  p    2.6622   0.6619   -0.0067  -0.0002   0.00005 -0.00001    -0.01 ns    -0.00
  d   17.3158   2.6044   -0.1973  -0.0030   0.00939 -0.00011    -0.01 cor    0.30
  f    0.3788   0.0666    0.0018   0.0002  -0.00007  0.00000   -0.00
 sum  20.5225   3.8965   -0.2021  -0.0032   0.00937 -0.00012    -0.76 v+c   -0.46
 E_band         2.21885381 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0003  -0.00000  0.00000    -1.53 s      1.44
  p    2.4760   0.7278   -0.0037  -0.0004   0.00008 -0.00001    -0.01 ns    -0.01
  d   17.7905   3.5920   -0.1042  -0.0146   0.00362  0.00021     0.11 cor    1.43
  f    0.3654   0.0633    0.0017   0.0002  -0.00008  0.00000   -0.00
 sum  20.7924   4.9896   -0.1059  -0.0152   0.00362  0.00020    -1.44 v+c   -0.00
 E_band         2.86839835 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0003  -0.0004  -0.00000  0.00000    -2.37 s      2.87
  p    2.4090   0.7692   -0.0023  -0.0006   0.00009 -0.00001    -0.00 ns    -0.01
  d   16.2505   4.5988    0.0725  -0.0286  -0.00623  0.00025     0.21 cor    2.86
  f    0.3523   0.0605    0.0017   0.0002  -0.00008  0.00000   -0.00
 sum  19.1719   6.0683    0.0721  -0.0295  -0.00622  0.00025    -2.16 v+c    0.70
 E_band         3.50216266 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0018   0.0001  -0.00000 -0.00000     0.37 s      0.01
  p    1.4920   1.5392    0.0046  -0.0001  -0.00008  0.00000     0.00 ns     0.00
  d    1.9190   0.3695   -0.0039  -0.0005   0.00031 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0006  -0.0001   0.00003 -0.00000    0.00
 sum   3.9891   3.0118    0.0019  -0.0006   0.00025  0.00000     0.37 v+c    0.39
 E_band         1.26496302 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0016  -0.0001  -0.00000  0.00000    -0.19 s      0.08
  p    2.0716   0.7246    0.0020  -0.0004  -0.00010  0.00000     0.01 ns    -0.00
  d   11.9308   2.5905    0.0705  -0.0008  -0.00319  0.00003     0.01 cor    0.08
  f    0.3698   0.0687   -0.0005  -0.0002   0.00002 -0.00000    0.00
 sum  14.5890   3.9358    0.0737  -0.0014  -0.00327  0.00003    -0.18 v+c   -0.10
 E_band         2.16197421 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0016   0.0000  -0.00000 -0.00000     0.22 s     -0.44
  p    1.9747   0.7830    0.0025  -0.0003  -0.00010  0.00000     0.01 ns     0.00
  d   16.7918   3.5852    0.1281   0.0048  -0.00413 -0.00014    -0.05 cor   -0.44
  f    0.3550   0.0657   -0.0005  -0.0001   0.00002 -0.00000    0.00
 sum  19.3405   5.0266    0.1317   0.0043  -0.00421 -0.00014     0.17 v+c   -0.27
 E_band         2.80458705 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0016   0.0006  -0.00000 -0.00000     3.83 s     -6.70
  p    1.9596   0.8148    0.0016   0.0007  -0.00008 -0.00000    -0.01 ns     0.03
  d   21.2743   4.6079    0.1581   0.0663   0.02239 -0.00093    -0.64 cor   -6.67
  f    0.3409   0.0627   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.7998   6.1069    0.1609   0.0675   0.02233 -0.00094     3.19 v+c   -3.48
 E_band         3.45567121 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2889   9.0000             0.0048           -0.00015
 E_band         4.88406695 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968043495707992     
 <SCF>:   QEL    21.896540611583323     
 <SCF>:   QEL    22.989639714069632     
 <SCF>:   QEL    24.068278104501744     
 <SCF>:   QEL    13.011772668103514     
 <SCF>:   QEL    21.935753257420188     
 <SCF>:   QEL    23.026560834877564     
 <SCF>:   QEL    24.106867120939171     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211415

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  8.6474D-06     B =  3.9773D-06
     rms-error for type  2:  V =  1.1539D-05     B =  2.7553D-05
     rms-error for type  3:  V =  6.1097D-06     B =  3.0982D-05
     rms-error for type  4:  V =  8.4769D-06     B =  2.6985D-05
     rms-error for type  5:  V =  1.7707D-05     B =  8.8141D-06
     rms-error for type  6:  V =  1.2330D-05     B =  4.4411D-06
     rms-error for type  7:  V =  7.0146D-06     B =  3.5263D-05
     rms-error for type  8:  V =  3.9349D-05     B =  9.1936D-05
     iter. 110     average:  V =  3.9349D-05     B =  9.1936D-05

     execution time for last iteration        13.827 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 110 ERR 0.393E-04 0.919E-04 EF  0.69921 -0.00000 D  30.289 M   0.0048  -0.0001
     ETOT      -3090.30211415    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751620     2     4    core     -
          Al     1  13   2  p  1/2      -3.994705
          Al     1  13   2  p  3/2      -3.962382     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622574     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689060
          Ti     2  22   2  p  3/2     -31.266060     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370499     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686580
          Ti     2  22   3  p  3/2      -1.638478     6    18    core     -

          V      3  23   1  s  1/2    -392.031529     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933659     2    12    core     -
          V      3  23   3  p  1/2      -2.077477
          V      3  23   3  p  3/2      -2.016044     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204718     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050074     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489613     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459311
          Cr     4  24   3  p  3/2      -2.382602     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768314     2     4    core     -
          Al     5  13   2  p  1/2      -4.011599
          Al     5  13   2  p  3/2      -3.979245     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292441     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391068     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705562
          Ti     6  22   3  p  3/2      -1.657301     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010604     2     4    core     -
          V      7  23   2  p  1/2     -36.134883
          V      7  23   2  p  3/2     -35.614593     6    10    core     -
          V      7  23   3  s  1/2      -3.953417     2    12    core     -
          V      7  23   3  p  1/2      -2.096151
          V      7  23   3  p  3/2      -2.034592     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219564     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064019     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752308
          Cr     8  24   2  p  3/2     -40.118709     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502014     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471118
          Cr     8  24   3  p  3/2      -2.394332     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823486      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38822852       345271.658     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162364       -23337.711    -1.000
   1   2s1/2  1/2  -1   2      -6.75161659        23337.709     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238578        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238300        -1181.596    -0.333
   1   2p1/2 -1/2   1   5      -3.99470397        -6005.181     0.333
   1   2p3/2  1/2  -2   3      -3.96238023         1181.087     0.333
   1   2p1/2  1/2   1   3      -3.99470674         6005.689    -0.333
   1   2p3/2  3/2  -2   2      -3.96237745         3544.025     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    -355.62257496     -1761355.436    -0.992
   2   1s1/2  1/2  -1   2    -355.62257332      1761355.443     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.13324757      -154129.636    -0.999
   2   2s1/2  1/2  -1   3     -38.13318030       154129.996     0.999
                                                      0.360    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608653       -25846.406    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606864        -8616.395    -0.333
   2   2p1/2 -1/2   1   5     -31.68905112       -45067.163     0.332
   2   2p3/2  1/2  -2   3     -31.26605074         8614.563     0.333
   2   2p1/2  1/2   1   3     -31.68906867        45068.933    -0.332
   2   2p3/2  3/2  -2   2     -31.26603285        25846.468     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37059663       -21222.697    -1.000
   2   3s1/2  1/2  -1   3      -3.37040172        21222.630     1.000
                                                     -0.067     0.000

   2   3p3/2 -3/2  -2  14      -1.63857370        -2966.703    -1.000
   2   3p3/2 -1/2  -2   4      -1.63850957         -992.240    -0.330
   2   3p1/2 -1/2   1   5      -1.68654858        -5184.327     0.330
   2   3p3/2  1/2  -2   3      -1.63844561          985.595     0.337
   2   3p1/2  1/2   1   3      -1.68661266         5190.989    -0.337
   2   3p3/2  3/2  -2   3      -1.63838182         2966.685     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.298
                                      (S)             0.300
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000137

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03153077     -2023733.287    -0.991
   3   1s1/2  1/2  -1   2    -392.03152783      2023733.339     0.991
                                                      0.052    -0.000

   3   2s1/2 -1/2  -1   7     -42.98707413      -180156.958    -0.998
   3   2s1/2  1/2  -1   3     -42.98670596       180158.979     0.998
                                                      2.021    -0.000

   3   2p3/2 -3/2  -2   9     -35.59109892       -30275.932    -0.998
   3   2p3/2 -1/2  -2   3     -35.59100215       -10096.755    -0.332
   3   2p1/2 -1/2   1   5     -36.11119880       -53008.939     0.331
   3   2p3/2  1/2  -2   3     -35.59090541        10087.321     0.333
   3   2p1/2  1/2   1   3     -36.11129354        53018.027    -0.332
   3   2p3/2  3/2  -2   3     -35.59080871        30276.274     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93413740       -25388.981    -1.000
   3   3s1/2  1/2  -1   3      -3.93318047        25388.350     1.000
                                                     -0.630     0.000

   3   3p3/2 -3/2  -2  14      -2.01651245        -3599.455    -1.000
   3   3p3/2 -1/2  -2   4      -2.01619711        -1215.557    -0.320
   3   3p1/2 -1/2   1   5      -2.07732326        -6306.543     0.319
   3   3p3/2  1/2  -2   3      -2.01588500         1184.715     0.347
   3   3p1/2  1/2   1   3      -2.07763631         6337.529    -0.346
   3   3p3/2  3/2  -2   3      -2.01557602         3599.306     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.434
                                      (S)             1.442
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000280

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20472161     -2312159.434    -0.990
   4   1s1/2  1/2  -1   2    -430.20471435      2312159.579     0.990
                                                      0.146    -0.000

   4   2s1/2 -1/2  -1   7     -48.05050519      -209106.684    -0.998
   4   2s1/2  1/2  -1   3     -48.04964303       209111.470     0.998
                                                      4.786    -0.000

   4   2p3/2 -3/2  -2   9     -40.10503953       -35186.112    -0.998
   4   2p3/2 -1/2  -2   3     -40.10481391       -11739.353    -0.332
   4   2p1/2 -1/2   1   5     -40.73818363       -61872.964     0.331
   4   2p3/2  1/2  -2   3     -40.10458844        11718.357     0.334
   4   2p1/2  1/2   1   3     -40.73840413        61893.140    -0.333
   4   2p3/2  3/2  -2   3     -40.10436312        35186.920     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.49062701       -29941.101    -1.000
   4   3s1/2  1/2  -1   3      -4.48859937        29939.049     1.000
                                                     -2.052     0.000

   4   3p3/2 -3/2  -2  14      -2.38358825        -4284.698    -1.000
   4   3p3/2 -1/2  -2   4      -2.38291955        -1460.318    -0.310
   4   3p1/2 -1/2   1   5      -2.45899263        -7530.026     0.310
   4   3p3/2  1/2  -2   4      -2.38226246         1398.324     0.356
   4   3p1/2  1/2   1   4      -2.45965268         7592.482    -0.356
   4   3p3/2  3/2  -2   3      -2.38161638         4284.235     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.866
                                      (S)             2.879
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000237

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085290      -345275.141    -0.997
   5   1s1/2  1/2  -1   2    -109.41085472       345275.146     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831378       -23350.202    -1.000
   5   2s1/2  1/2  -1   2      -6.76831464        23350.209     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924511        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924535        -1182.315    -0.333
   5   2p1/2 -1/2   1   6      -4.01159867        -6010.473     0.333
   5   2p3/2  1/2  -2   3      -3.97924560         1182.361     0.333
   5   2p1/2  1/2   1   3      -4.01159842         6010.426    -0.333
   5   2p3/2  3/2  -2   2      -3.97924585         3547.015     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64715083     -1761353.783    -0.992
   6   1s1/2  1/2  -1   2    -355.64714735      1761353.799     0.992
                                                      0.016    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981187      -154128.733    -0.999
   6   2s1/2  1/2  -1   2     -38.15980168       154128.772     0.999
                                                      0.039    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244596       -25845.899    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244279        -8615.463    -0.333
   6   2p1/2 -1/2   1   5     -31.71542914       -45066.932     0.332
   6   2p3/2  1/2  -2   3     -31.29243962         8615.138     0.333
   6   2p1/2  1/2   1   3     -31.71543228        45067.251    -0.332
   6   2p3/2  3/2  -2   2     -31.29243644        25845.905     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108450       -21256.171    -1.000
   6   3s1/2  1/2  -1   3      -3.39105102        21256.195     1.000
                                                      0.024    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731887        -2974.430    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730696         -992.096    -0.333
   6   3p1/2 -1/2   1   5      -1.70555572        -5200.259     0.332
   6   3p3/2  1/2  -2   3      -1.65729505          990.862     0.334
   6   3p1/2  1/2   1   3      -1.70556757         5201.483    -0.334
   6   3p3/2  3/2  -2   3      -1.65728315         2974.440     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.077
                                      (S)             0.078
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000068

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466281     -2023733.588    -0.991
   7   1s1/2  1/2  -1   2    -392.05466068      2023733.582     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.01054342      -180158.400    -0.998
   7   2s1/2  1/2  -1   3     -43.01066364       180157.726     0.998
                                                     -0.674     0.000

   7   2p3/2 -3/2  -2   9     -35.61454671       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.61457788       -10090.472    -0.333
   7   2p1/2 -1/2   1   5     -36.13489817       -53014.710     0.332
   7   2p3/2  1/2  -2   3     -35.61460906        10093.512     0.333
   7   2p1/2  1/2   1   3     -36.13486767        53011.786    -0.332
   7   2p3/2  3/2  -2   2     -35.61464024        30275.918     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95326276       -25413.816    -1.000
   7   3s1/2  1/2  -1   3      -3.95357093        25414.052     1.000
                                                      0.236    -0.000

   7   3p3/2 -3/2  -2  14      -2.03444193        -3605.511    -1.000
   7   3p3/2 -1/2  -2   3      -2.03454144        -1196.952    -0.338
   7   3p1/2 -1/2   1   5      -2.09620098        -6337.777     0.337
   7   3p3/2  1/2  -2   3      -2.03464126         1206.812     0.329
   7   3p1/2  1/2   1   3      -2.09610079         6327.859    -0.329
   7   3p3/2  3/2  -2   3      -2.03474142         3605.570     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.441
                                      (S)            -0.444
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000057

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21955869     -2312162.348    -0.990
   8   1s1/2  1/2  -1   2    -430.21956850      2312162.017     0.990
                                                     -0.331     0.000

   8   2s1/2 -1/2  -1   7     -48.06300275      -209115.970    -0.998
   8   2s1/2  1/2  -1   3     -48.06503430       209104.658     0.998
                                                    -11.312     0.000

   8   2p3/2 -3/2  -2   9     -40.11791382       -35187.783    -0.998
   8   2p3/2 -1/2  -2   3     -40.11844339       -11704.337    -0.335
   8   2p1/2 -1/2   1   5     -40.75256862       -61907.254     0.334
   8   2p3/2  1/2  -2   3     -40.11897383        11753.731     0.330
   8   2p1/2  1/2   1   3     -40.75204993        61859.800    -0.329
   8   2p3/2  3/2  -2   3     -40.11950514        35185.873     0.998
                                                      0.029     0.000

   8   3s1/2 -1/2  -1  11      -4.49963322       -29950.702    -1.000
   8   3s1/2  1/2  -1   3      -4.50439564        29955.636     1.000
                                                      4.935    -0.000

   8   3p3/2 -3/2  -2  14      -2.39201818        -4287.409    -1.000
   8   3p3/2 -1/2  -2   4      -2.39349977        -1362.901    -0.385
   8   3p1/2 -1/2   1   5      -2.47195343        -7635.310     0.385
   8   3p3/2  1/2  -2   4      -2.39503981         1508.543     0.278
   8   3p1/2  1/2   1   4      -2.47040627         7488.553    -0.278
   8   3p3/2  3/2  -2   3      -2.39664581         4288.525     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.679
                                      (S)            -6.708
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000451


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324747348
                  INT       -0.0324747348     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000508362
                  INT       -0.0000508362     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012627
                  INT        0.0000012627     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240649901
                  INT       -0.0240649901     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001637974
                  INT       -0.0001637974     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000299938
                  INT       -0.0000299938     RAT   1.0000000000
 IT   3  charge   DNS        0.0010806737
                  INT        0.0010806737     RAT   1.0000000000
 IT   3  spin     DNS       -0.0010219609
                  INT       -0.0010219609     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000195405
                  INT        0.0000195405     RAT   1.0000000000
 IT   4  charge   DNS        0.0152176063
                  INT        0.0152176063     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011230528
                  INT       -0.0011230528     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000029739
                  INT       -0.0000029739     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329304514
                  INT       -0.0329304514     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000585303
                  INT       -0.0000585303     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000378
                  INT       -0.0000000378     RAT   1.0000000006
 IT   6  charge   DNS       -0.0499934283
                  INT       -0.0499934283     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002590802
                  INT       -0.0002590802     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000052514
                  INT        0.0000052514     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436097207
                  INT       -0.0436097207     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000015670
                  INT       -0.0000015670     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000207484
                  INT       -0.0000207484     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277462161
                  INT       -0.0277462161     RAT   1.0000000000
 IT   8  spin     DNS        0.0017253595
                  INT        0.0017253595     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001070371
                  INT       -0.0001070371     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998603
 <SCF>:     TOTDOSEF    30.2889805227  TOTDOSEFX   30.2889805227

 <CHRDNS>:  TOTNOS       8.9999998603  DQ          -0.0000001397
 <CHRDNS>:  TOTDOS      30.2889805227  TOTDOSX     30.2889805227


 *******************************************************************************

 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    0.69920608


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0004  -0.0002  -0.00000  0.00000    -0.52 s      0.00
  p    1.5606   1.5347    0.0042  -0.0003   0.00016 -0.00000    -0.00 ns     0.00
  d    1.4773   0.3218    0.0086   0.0003  -0.00044 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0018   0.0002  -0.00010  0.00000   -0.00
 sum   3.5360   2.9680    0.0150  -0.0000  -0.00038 -0.00001    -0.52 v+c   -0.52
 E_band         1.28632047 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0001  -0.00000  0.00000    -0.73 s      0.30
  p    2.6622   0.6619   -0.0067  -0.0002   0.00005 -0.00001    -0.01 ns    -0.00
  d   17.3159   2.6044   -0.1977  -0.0031   0.00941 -0.00011    -0.01 cor    0.30
  f    0.3788   0.0666    0.0018   0.0002  -0.00007  0.00000   -0.00
 sum  20.5225   3.8965   -0.2024  -0.0032   0.00938 -0.00012    -0.76 v+c   -0.47
 E_band         2.21885389 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0003  -0.00000  0.00000    -1.54 s      1.44
  p    2.4760   0.7278   -0.0037  -0.0004   0.00008 -0.00001    -0.01 ns    -0.01
  d   17.7906   3.5920   -0.1044  -0.0147   0.00362  0.00021     0.11 cor    1.43
  f    0.3654   0.0633    0.0017   0.0002  -0.00008  0.00000   -0.00
 sum  20.7925   4.9896   -0.1061  -0.0152   0.00363  0.00020    -1.44 v+c   -0.00
 E_band         2.86839845 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0003  -0.0004  -0.00000  0.00000    -2.37 s      2.88
  p    2.4090   0.7692   -0.0023  -0.0006   0.00009 -0.00001    -0.00 ns    -0.01
  d   16.2506   4.5988    0.0726  -0.0286  -0.00625  0.00025     0.21 cor    2.87
  f    0.3523   0.0605    0.0017   0.0002  -0.00008  0.00000   -0.00
 sum  19.1720   6.0683    0.0722  -0.0295  -0.00623  0.00025    -2.16 v+c    0.70
 E_band         3.50216278 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0019   0.0001  -0.00000 -0.00000     0.37 s      0.01
  p    1.4920   1.5392    0.0046  -0.0001  -0.00008  0.00000     0.00 ns     0.00
  d    1.9190   0.3695   -0.0039  -0.0005   0.00031 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0006  -0.0001   0.00003 -0.00000    0.00
 sum   3.9891   3.0118    0.0019  -0.0006   0.00025  0.00000     0.38 v+c    0.39
 E_band         1.26496305 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0016  -0.0001  -0.00000  0.00000    -0.20 s      0.08
  p    2.0716   0.7246    0.0020  -0.0004  -0.00010  0.00000     0.01 ns    -0.00
  d   11.9308   2.5905    0.0707  -0.0008  -0.00320  0.00003     0.01 cor    0.08
  f    0.3698   0.0687   -0.0005  -0.0002   0.00002 -0.00000    0.00
 sum  14.5891   3.9358    0.0738  -0.0014  -0.00328  0.00003    -0.18 v+c   -0.10
 E_band         2.16197430 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0016   0.0000  -0.00000 -0.00000     0.22 s     -0.44
  p    1.9747   0.7830    0.0025  -0.0003  -0.00010  0.00000     0.01 ns     0.00
  d   16.7918   3.5852    0.1283   0.0048  -0.00414 -0.00014    -0.05 cor   -0.44
  f    0.3550   0.0657   -0.0005  -0.0001   0.00002 -0.00000    0.00
 sum  19.3406   5.0266    0.1320   0.0044  -0.00422 -0.00014     0.17 v+c   -0.27
 E_band         2.80458713 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0016   0.0007  -0.00000 -0.00000     3.84 s     -6.71
  p    1.9597   0.8148    0.0016   0.0007  -0.00008 -0.00000    -0.01 ns     0.03
  d   21.2743   4.6079    0.1584   0.0665   0.02243 -0.00093    -0.64 cor   -6.68
  f    0.3409   0.0627   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.7998   6.1069    0.1612   0.0676   0.02237 -0.00094     3.19 v+c   -3.49
 E_band         3.45567062 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2890   9.0000             0.0048           -0.00015
 E_band         4.88406696 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968043545334879     
 <SCF>:   QEL    21.896540777083075     
 <SCF>:   QEL    22.989639842307717     
 <SCF>:   QEL    24.068278335897318     
 <SCF>:   QEL    13.011772717915402     
 <SCF>:   QEL    21.935753374945339     
 <SCF>:   QEL    23.026560903640096     
 <SCF>:   QEL    24.106866268962595     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211415

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  8.4772D-06     B =  3.9446D-06
     rms-error for type  2:  V =  1.0442D-05     B =  2.7281D-05
     rms-error for type  3:  V =  5.8385D-06     B =  3.0894D-05
     rms-error for type  4:  V =  7.1754D-06     B =  2.7148D-05
     rms-error for type  5:  V =  1.6081D-05     B =  8.7735D-06
     rms-error for type  6:  V =  9.6573D-06     B =  4.3231D-06
     rms-error for type  7:  V =  5.1222D-06     B =  3.4807D-05
     rms-error for type  8:  V =  3.0209D-05     B =  9.2118D-05
     iter. 111     average:  V =  3.0209D-05     B =  9.2118D-05

     execution time for last iteration        13.731 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 111 ERR 0.302E-04 0.921E-04 EF  0.69921  0.00000 D  30.289 M   0.0048  -0.0001
     ETOT      -3090.30211415    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388231     2     2    core     -
          Al     1  13   2  s  1/2      -6.751620     2     4    core     -
          Al     1  13   2  p  1/2      -3.994705
          Al     1  13   2  p  3/2      -3.962382     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622573     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133213     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689059
          Ti     2  22   2  p  3/2     -31.266059     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370499     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686580
          Ti     2  22   3  p  3/2      -1.638478     6    18    core     -

          V      3  23   1  s  1/2    -392.031530     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111247
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933659     2    12    core     -
          V      3  23   3  p  1/2      -2.077477
          V      3  23   3  p  3/2      -2.016044     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204719     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489614     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459312
          Cr     4  24   3  p  3/2      -2.382603     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768314     2     4    core     -
          Al     5  13   2  p  1/2      -4.011599
          Al     5  13   2  p  3/2      -3.979246     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647150     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391068     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705562
          Ti     6  22   3  p  3/2      -1.657301     6    18    core     -

          V      7  23   1  s  1/2    -392.054663     2     2    core     -
          V      7  23   2  s  1/2     -43.010604     2     4    core     -
          V      7  23   2  p  1/2     -36.134884
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953417     2    12    core     -
          V      7  23   3  p  1/2      -2.096151
          V      7  23   3  p  3/2      -2.034592     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219567     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064021     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752311
          Cr     8  24   2  p  3/2     -40.118712     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502016     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471119
          Cr     8  24   3  p  3/2      -2.394333     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823407      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38822797       345271.657     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162350       -23337.711    -1.000
   1   2s1/2  1/2  -1   2      -6.75161671        23337.709     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238562        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238294        -1181.587    -0.333
   1   2p1/2 -1/2   1   5      -3.99470401        -6005.190     0.333
   1   2p3/2  1/2  -2   3      -3.96238027         1181.096     0.333
   1   2p1/2  1/2   1   3      -3.99470669         6005.680    -0.333
   1   2p3/2  3/2  -2   2      -3.96237760         3544.025     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    -355.62257427     -1761355.436    -0.992
   2   1s1/2  1/2  -1   2    -355.62257267      1761355.443     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.13324595      -154129.641    -0.999
   2   2s1/2  1/2  -1   2     -38.13318091       154129.989     0.999
                                                      0.348    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608513       -25846.407    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606782        -8616.365    -0.333
   2   2p1/2 -1/2   1   5     -31.68905089       -45067.192     0.332
   2   2p3/2  1/2  -2   3     -31.26605052         8614.593     0.333
   2   2p1/2  1/2   1   3     -31.68906786        45068.904    -0.332
   2   2p3/2  3/2  -2   2     -31.26603321        25846.466     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37059328       -21222.696    -1.000
   2   3s1/2  1/2  -1   3      -3.37040480        21222.631     1.000
                                                     -0.065     0.000

   2   3p3/2 -3/2  -2  14      -1.63857042        -2966.703    -1.000
   2   3p3/2 -1/2  -2   4      -1.63850841         -992.129    -0.330
   2   3p1/2 -1/2   1   5      -1.68654951        -5184.438     0.330
   2   3p3/2  1/2  -2   3      -1.63844655          985.703     0.337
   2   3p1/2  1/2   1   3      -1.68661147         5190.880    -0.337
   2   3p3/2  3/2  -2   3      -1.63838486         2966.685     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000133

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03153115     -2023733.288    -0.991
   3   1s1/2  1/2  -1   2    -392.03152830      2023733.338     0.991
                                                      0.050    -0.000

   3   2s1/2 -1/2  -1   7     -42.98706872      -180156.990    -0.998
   3   2s1/2  1/2  -1   3     -42.98671209       180158.947     0.998
                                                      1.957    -0.000

   3   2p3/2 -3/2  -2   9     -35.59109475       -30275.937    -0.998
   3   2p3/2 -1/2  -2   3     -35.59100101       -10096.607    -0.332
   3   2p1/2 -1/2   1   5     -36.11120066       -53009.082     0.331
   3   2p3/2  1/2  -2   3     -35.59090731        10087.469     0.333
   3   2p1/2  1/2   1   3     -36.11129242        53017.885    -0.332
   3   2p3/2  3/2  -2   3     -35.59081363        30276.269     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93412268       -25388.971    -1.000
   3   3s1/2  1/2  -1   3      -3.93319575        25388.361     1.000
                                                     -0.610     0.000

   3   3p3/2 -3/2  -2  14      -2.01649803        -3599.453    -1.000
   3   3p3/2 -1/2  -2   4      -2.01619268        -1215.052    -0.320
   3   3p1/2 -1/2   1   5      -2.07732824        -6307.050     0.320
   3   3p3/2  1/2  -2   3      -2.01589035         1185.178     0.346
   3   3p1/2  1/2   1   3      -2.07763147         6337.064    -0.346
   3   3p3/2  3/2  -2   3      -2.01559096         3599.309     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.390
                                      (S)             1.397
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000272

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20472274     -2312159.438    -0.990
   4   1s1/2  1/2  -1   2    -430.20471574      2312159.578     0.990
                                                      0.140    -0.000

   4   2s1/2 -1/2  -1   7     -48.05049022      -209106.772    -0.998
   4   2s1/2  1/2  -1   3     -48.04965933       209111.384     0.998
                                                      4.612    -0.000

   4   2p3/2 -3/2  -2   9     -40.10502799       -35186.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10481055       -11738.971    -0.332
   4   2p1/2 -1/2   1   5     -40.73818834       -61873.332     0.331
   4   2p3/2  1/2  -2   3     -40.10459326        11718.737     0.334
   4   2p1/2  1/2   1   3     -40.73840085        61892.776    -0.332
   4   2p3/2  3/2  -2   3     -40.10437611        35186.906     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.49059057       -29941.066    -1.000
   4   3s1/2  1/2  -1   3      -4.48863653        29939.087     1.000
                                                     -1.978     0.000

   4   3p3/2 -3/2  -2  14      -2.38355278        -4284.690    -1.000
   4   3p3/2 -1/2  -2   4      -2.38290876        -1459.109    -0.311
   4   3p1/2 -1/2   1   5      -2.45900413        -7531.244     0.311
   4   3p3/2  1/2  -2   4      -2.38227551         1399.367     0.355
   4   3p1/2  1/2   1   4      -2.45964023         7591.431    -0.355
   4   3p3/2  3/2  -2   3      -2.38165250         4284.244     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.761
                                      (S)             2.774
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000228

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085268      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085444       345275.145     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831398       -23350.203    -1.000
   5   2s1/2  1/2  -1   2      -6.76831483        23350.209     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924532        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924556        -1182.316    -0.333
   5   2p1/2 -1/2   1   6      -4.01159888        -6010.473     0.333
   5   2p3/2  1/2  -2   3      -3.97924580         1182.360     0.333
   5   2p1/2  1/2   1   3      -4.01159863         6010.427    -0.333
   5   2p3/2  3/2  -2   2      -3.97924604         3547.015     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64715149     -1761353.784    -0.992
   6   1s1/2  1/2  -1   2    -355.64714812      1761353.799     0.992
                                                      0.015    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981200      -154128.734    -0.999
   6   2s1/2  1/2  -1   2     -38.15980207       154128.772     0.999
                                                      0.038    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244614       -25845.899    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244305        -8615.459    -0.333
   6   2p1/2 -1/2   1   5     -31.71542950       -45066.937     0.332
   6   2p3/2  1/2  -2   3     -31.29243997         8615.142     0.333
   6   2p1/2  1/2   1   3     -31.71543255        45067.247    -0.332
   6   2p3/2  3/2  -2   2     -31.29243688        25845.905     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108430       -21256.172    -1.000
   6   3s1/2  1/2  -1   3      -3.39105172        21256.195     1.000
                                                      0.023    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731863        -2974.430    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730704         -992.079    -0.333
   6   3p1/2 -1/2   1   5      -1.70555613        -5200.276     0.332
   6   3p3/2  1/2  -2   3      -1.65729546          990.878     0.334
   6   3p1/2  1/2   1   3      -1.70556766         5201.467    -0.334
   6   3p3/2  3/2  -2   3      -1.65728388         2974.439     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.075
                                      (S)             0.076
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000066

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466404     -2023733.588    -0.991
   7   1s1/2  1/2  -1   2    -392.05466198      2023733.583     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01054674      -180158.386    -0.998
   7   2s1/2  1/2  -1   3     -43.01066157       180157.742     0.998
                                                     -0.644     0.000

   7   2p3/2 -3/2  -2   9     -35.61454951       -30276.030    -0.998
   7   2p3/2 -1/2  -2   3     -35.61457928       -10090.540    -0.333
   7   2p1/2 -1/2   1   5     -36.13489819       -53014.645     0.332
   7   2p3/2  1/2  -2   3     -35.61460906        10093.444     0.333
   7   2p1/2  1/2   1   3     -36.13486906        53011.853    -0.332
   7   2p3/2  3/2  -2   2     -35.61463884        30275.920     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95327007       -25413.822    -1.000
   7   3s1/2  1/2  -1   3      -3.95356438        25414.048     1.000
                                                      0.226    -0.000

   7   3p3/2 -3/2  -2  14      -2.03444905        -3605.512    -1.000
   7   3p3/2 -1/2  -2   3      -2.03454408        -1197.171    -0.337
   7   3p1/2 -1/2   1   5      -2.09619906        -6337.557     0.337
   7   3p3/2  1/2  -2   3      -2.03463941         1206.587     0.329
   7   3p1/2  1/2   1   3      -2.09610338         6328.086    -0.329
   7   3p3/2  3/2  -2   3      -2.03473503         3605.569     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.421
                                      (S)            -0.424
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000054

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21956218     -2312162.344    -0.990
   8   1s1/2  1/2  -1   2    -430.21957165      2312162.024     0.990
                                                     -0.320     0.000

   8   2s1/2 -1/2  -1   7     -48.06303940      -209115.781    -0.998
   8   2s1/2  1/2  -1   3     -48.06500273       209104.849     0.998
                                                    -10.932     0.000

   8   2p3/2 -3/2  -2   9     -40.11794317       -35187.752    -0.998
   8   2p3/2 -1/2  -2   3     -40.11845498       -11705.160    -0.335
   8   2p1/2 -1/2   1   5     -40.75256249       -61906.464     0.334
   8   2p3/2  1/2  -2   3     -40.11896761        11752.896     0.331
   8   2p1/2  1/2   1   3     -40.75206121        61860.603    -0.329
   8   2p3/2  3/2  -2   3     -40.11948104        35185.905     0.998
                                                      0.028     0.000

   8   3s1/2 -1/2  -1  11      -4.49971453       -29950.790    -1.000
   8   3s1/2  1/2  -1   3      -4.50431707        29955.558     1.000
                                                      4.768    -0.000

   8   3p3/2 -3/2  -2  14      -2.39209709        -4287.428    -1.000
   8   3p3/2 -1/2  -2   4      -2.39353089        -1364.931    -0.384
   8   3p1/2 -1/2   1   5      -2.47192470        -7633.264     0.383
   8   3p3/2  1/2  -2   4      -2.39501940         1505.670     0.280
   8   3p1/2  1/2   1   4      -2.47042932         7491.447    -0.280
   8   3p3/2  3/2  -2   3      -2.39656939         4288.507     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.456
                                      (S)            -6.484
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000436


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324748786
                  INT       -0.0324748786     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000491330
                  INT       -0.0000491330     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012191
                  INT        0.0000012191     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240636359
                  INT       -0.0240636359     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001585218
                  INT       -0.0001585218     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000289789
                  INT       -0.0000289789     RAT   1.0000000000
 IT   3  charge   DNS        0.0010810475
                  INT        0.0010810475     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009876862
                  INT       -0.0009876862     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000188898
                  INT        0.0000188898     RAT   1.0000000000
 IT   4  charge   DNS        0.0152180180
                  INT        0.0152180180     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010845671
                  INT       -0.0010845671     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000028351
                  INT       -0.0000028351     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329304529
                  INT       -0.0329304529     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000565700
                  INT       -0.0000565700     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000405
                  INT       -0.0000000405     RAT   0.9999999993
 IT   6  charge   DNS       -0.0499934655
                  INT       -0.0499934655     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002504887
                  INT       -0.0002504887     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000050631
                  INT        0.0000050631     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436102264
                  INT       -0.0436102264     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000024526
                  INT       -0.0000024526     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000199963
                  INT       -0.0000199963     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277483966
                  INT       -0.0277483966     RAT   1.0000000000
 IT   8  spin     DNS        0.0016669068
                  INT        0.0016669068     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001034260
                  INT       -0.0001034260     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000048646
 <SCF>:     TOTDOSEF    30.2888706992  TOTDOSEFX   30.2888706992

 <CHRDNS>:  TOTNOS       9.0000048646  DQ           0.0000048646
 <CHRDNS>:  TOTDOS      30.2888706992  TOTDOSX     30.2888706992


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000486 els.
 E_F CORRECTION     -0.00000016
 NEW FERMI ENERGY    0.69920592


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0004  -0.0002  -0.00000  0.00000    -0.50 s      0.00
  p    1.5606   1.5347    0.0041  -0.0003   0.00015 -0.00000    -0.00 ns     0.00
  d    1.4773   0.3218    0.0083   0.0002  -0.00042 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0018   0.0002  -0.00010  0.00000   -0.00
 sum   3.5360   2.9680    0.0145  -0.0000  -0.00037 -0.00001    -0.50 v+c   -0.50
 E_band         1.28631974 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0002  -0.0001  -0.00000  0.00000    -0.71 s      0.29
  p    2.6622   0.6619   -0.0064  -0.0002   0.00005 -0.00001    -0.01 ns    -0.00
  d   17.3157   2.6044   -0.1909  -0.0030   0.00909 -0.00011    -0.01 cor    0.29
  f    0.3788   0.0666    0.0017   0.0002  -0.00007  0.00000   -0.00
 sum  20.5224   3.8965   -0.1955  -0.0031   0.00907 -0.00012    -0.74 v+c   -0.45
 E_band         2.21885458 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0003  -0.00000  0.00000    -1.49 s      1.40
  p    2.4760   0.7278   -0.0036  -0.0004   0.00008 -0.00001    -0.01 ns    -0.01
  d   17.7904   3.5920   -0.1006  -0.0142   0.00350  0.00020     0.10 cor    1.39
  f    0.3654   0.0633    0.0017   0.0002  -0.00007  0.00000   -0.00
 sum  20.7923   4.9896   -0.1023  -0.0147   0.00350  0.00020    -1.39 v+c   -0.00
 E_band         2.86839806 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0003  -0.0004  -0.00000  0.00000    -2.29 s      2.77
  p    2.4090   0.7692   -0.0023  -0.0006   0.00009 -0.00001    -0.00 ns    -0.01
  d   16.2505   4.5988    0.0700  -0.0276  -0.00601  0.00024     0.21 cor    2.76
  f    0.3523   0.0605    0.0016   0.0002  -0.00007  0.00000   -0.00
 sum  19.1718   6.0683    0.0696  -0.0285  -0.00600  0.00024    -2.09 v+c    0.67
 E_band         3.50216288 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0018   0.0001  -0.00000 -0.00000     0.35 s      0.01
  p    1.4920   1.5392    0.0044  -0.0001  -0.00008  0.00000     0.00 ns     0.00
  d    1.9190   0.3695   -0.0038  -0.0005   0.00030 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0006  -0.0001   0.00002 -0.00000    0.00
 sum   3.9891   3.0118    0.0019  -0.0006   0.00025  0.00000     0.36 v+c    0.37
 E_band         1.26496263 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0016  -0.0001  -0.00000  0.00000    -0.19 s      0.08
  p    2.0716   0.7246    0.0020  -0.0004  -0.00010  0.00000     0.01 ns    -0.00
  d   11.9307   2.5905    0.0682  -0.0007  -0.00309  0.00003     0.01 cor    0.08
  f    0.3698   0.0687   -0.0005  -0.0001   0.00002 -0.00000    0.00
 sum  14.5889   3.9358    0.0713  -0.0013  -0.00316  0.00003    -0.17 v+c   -0.10
 E_band         2.16197384 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0016   0.0000  -0.00000 -0.00000     0.21 s     -0.42
  p    1.9747   0.7830    0.0024  -0.0003  -0.00010  0.00000     0.01 ns     0.00
  d   16.7917   3.5852    0.1239   0.0046  -0.00399 -0.00013    -0.05 cor   -0.42
  f    0.3550   0.0657   -0.0005  -0.0001   0.00002 -0.00000    0.00
 sum  19.3404   5.0266    0.1274   0.0042  -0.00407 -0.00013     0.16 v+c   -0.26
 E_band         2.80458599 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0016   0.0006  -0.00000 -0.00000     3.71 s     -6.48
  p    1.9596   0.8148    0.0015   0.0006  -0.00008 -0.00000    -0.01 ns     0.03
  d   21.2747   4.6079    0.1531   0.0642   0.02168 -0.00090    -0.62 cor   -6.46
  f    0.3409   0.0627   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.8002   6.1069    0.1558   0.0654   0.02162 -0.00091     3.08 v+c   -3.37
 E_band         3.45567300 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2889   9.0000             0.0047           -0.00014
 E_band         4.88406666 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968043042270574     
 <SCF>:   QEL    21.896542072353260     
 <SCF>:   QEL    22.989640253641724     
 <SCF>:   QEL    24.068278255534192     
 <SCF>:   QEL    13.011772816405328     
 <SCF>:   QEL    21.935753633700060     
 <SCF>:   QEL    23.026560619485185     
 <SCF>:   QEL    24.106866249841879     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211415

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  5.2191D-06     B =  3.4121D-06
     rms-error for type  2:  V =  5.8631D-06     B =  2.7721D-05
     rms-error for type  3:  V =  5.3825D-06     B =  3.3785D-05
     rms-error for type  4:  V =  1.0043D-05     B =  2.2988D-05
     rms-error for type  5:  V =  8.9478D-06     B =  8.6787D-06
     rms-error for type  6:  V =  3.7725D-06     B =  4.0428D-06
     rms-error for type  7:  V =  5.9300D-06     B =  3.6965D-05
     rms-error for type  8:  V =  1.8933D-05     B =  9.0986D-05
     iter. 112     average:  V =  1.8933D-05     B =  9.0986D-05

     execution time for last iteration        13.730 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 112 ERR 0.189E-04 0.910E-04 EF  0.69921 -0.00000 D  30.289 M   0.0047  -0.0001
     ETOT      -3090.30211415    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388230     2     2    core     -
          Al     1  13   2  s  1/2      -6.751620     2     4    core     -
          Al     1  13   2  p  1/2      -3.994705
          Al     1  13   2  p  3/2      -3.962382     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622574     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133213     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689059
          Ti     2  22   2  p  3/2     -31.266059     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370499     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686580
          Ti     2  22   3  p  3/2      -1.638477     6    18    core     -

          V      3  23   1  s  1/2    -392.031532     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111247
          V      3  23   2  p  3/2     -35.590955     6    10    core     -
          V      3  23   3  s  1/2      -3.933659     2    12    core     -
          V      3  23   3  p  1/2      -2.077477
          V      3  23   3  p  3/2      -2.016045     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204723     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050076     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738296
          Cr     4  24   2  p  3/2     -40.104704     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489614     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459312
          Cr     4  24   3  p  3/2      -2.382603     6    18    core     -

          Al     5  13   1  s  1/2    -109.410853     2     2    core     -
          Al     5  13   2  s  1/2      -6.768314     2     4    core     -
          Al     5  13   2  p  1/2      -4.011599
          Al     5  13   2  p  3/2      -3.979246     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647151     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391068     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705562
          Ti     6  22   3  p  3/2      -1.657301     6    18    core     -

          V      7  23   1  s  1/2    -392.054665     2     2    core     -
          V      7  23   2  s  1/2     -43.010605     2     4    core     -
          V      7  23   2  p  1/2     -36.134884
          V      7  23   2  p  3/2     -35.614595     6    10    core     -
          V      7  23   3  s  1/2      -3.953417     2    12    core     -
          V      7  23   3  p  1/2      -2.096151
          V      7  23   3  p  3/2      -2.034592     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219573     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064025     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752315
          Cr     8  24   2  p  3/2     -40.118716     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502017     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471120
          Cr     8  24   3  p  3/2      -2.394335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823341      -345271.651    -0.997
   1   1s1/2  1/2  -1   2    -109.38822759       345271.656     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162326       -23337.711    -1.000
   1   2s1/2  1/2  -1   2      -6.75161680        23337.709     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238536        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238281        -1181.575    -0.333
   1   2p1/2 -1/2   1   5      -3.99470401        -6005.202     0.333
   1   2p3/2  1/2  -2   3      -3.96238027         1181.108     0.333
   1   2p1/2  1/2   1   3      -3.99470655         6005.668    -0.333
   1   2p3/2  3/2  -2   2      -3.96237772         3544.024     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    -355.62257502     -1761355.437    -0.992
   2   1s1/2  1/2  -1   2    -355.62257348      1761355.444     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.13324441      -154129.650    -0.999
   2   2s1/2  1/2  -1   2     -38.13318214       154129.983     0.999
                                                      0.333    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608397       -25846.409    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606740        -8616.327    -0.333
   2   2p1/2 -1/2   1   5     -31.68905120       -45067.229     0.332
   2   2p3/2  1/2  -2   3     -31.26605083         8614.631     0.333
   2   2p1/2  1/2   1   3     -31.68906745        45068.868    -0.332
   2   2p3/2  3/2  -2   2     -31.26603426        25846.466     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37058889       -21222.694    -1.000
   2   3s1/2  1/2  -1   3      -3.37040842        21222.632     1.000
                                                     -0.062     0.000

   2   3p3/2 -3/2  -2  14      -1.63856612        -2966.702    -1.000
   2   3p3/2 -1/2  -2   4      -1.63850674         -991.991    -0.330
   2   3p1/2 -1/2   1   5      -1.68655044        -5184.576     0.330
   2   3p3/2  1/2  -2   3      -1.63844751          985.837     0.337
   2   3p1/2  1/2   1   3      -1.68660978         5190.745    -0.336
   2   3p3/2  3/2  -2   3      -1.63838842         2966.686     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.276
                                      (S)             0.278
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000128

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03153305     -2023733.290    -0.991
   3   1s1/2  1/2  -1   2    -392.03153033      2023733.338     0.991
                                                      0.048    -0.000

   3   2s1/2 -1/2  -1   7     -42.98706192      -180157.034    -0.998
   3   2s1/2  1/2  -1   3     -42.98672050       180158.908     0.998
                                                      1.874    -0.000

   3   2p3/2 -3/2  -2   9     -35.59108970       -30275.945    -0.998
   3   2p3/2 -1/2  -2   3     -35.59099996       -10096.412    -0.332
   3   2p1/2 -1/2   1   5     -36.11120357       -53009.270     0.331
   3   2p3/2  1/2  -2   3     -35.59091025        10087.663     0.333
   3   2p1/2  1/2   1   3     -36.11129142        53017.698    -0.332
   3   2p3/2  3/2  -2   3     -35.59082057        30276.262     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93410309       -25388.960    -1.000
   3   3s1/2  1/2  -1   3      -3.93321567        25388.375     1.000
                                                     -0.585     0.000

   3   3p3/2 -3/2  -2  14      -2.01647886        -3599.450    -1.000
   3   3p3/2 -1/2  -2   4      -2.01618664        -1214.389    -0.321
   3   3p1/2 -1/2   1   5      -2.07733460        -6307.717     0.320
   3   3p3/2  1/2  -2   3      -2.01589719         1185.788     0.346
   3   3p1/2  1/2   1   3      -2.07762492         6336.452    -0.346
   3   3p3/2  3/2  -2   3      -2.01561044         3599.312     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.330
                                      (S)             1.338
  *********************************************************


          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    -430.20472616     -2312159.445    -0.990
   4   1s1/2  1/2  -1   2    -430.20471949      2312159.578     0.990
                                                      0.133    -0.000

   4   2s1/2 -1/2  -1   7     -48.05047075      -209106.891    -0.998
   4   2s1/2  1/2  -1   3     -48.04968164       209111.272     0.998
                                                      4.380    -0.000

   4   2p3/2 -3/2  -2   9     -40.10501326       -35186.148    -0.998
   4   2p3/2 -1/2  -2   3     -40.10480676       -11738.462    -0.332
   4   2p1/2 -1/2   1   5     -40.73819534       -61873.824     0.331
   4   2p3/2  1/2  -2   3     -40.10460039        11719.244     0.334
   4   2p1/2  1/2   1   3     -40.73839717        61892.290    -0.332
   4   2p3/2  3/2  -2   3     -40.10439415        35186.887     0.998
                                                     -0.011    -0.000

   4   3s1/2 -1/2  -1  11      -4.49054175       -29941.018    -1.000
   4   3s1/2  1/2  -1   3      -4.48868596        29939.139     1.000
                                                     -1.879     0.000

   4   3p3/2 -3/2  -2  14      -2.38350528        -4284.679    -1.000
   4   3p3/2 -1/2  -2   4      -2.38289416        -1457.500    -0.312
   4   3p1/2 -1/2   1   5      -2.45901937        -7532.864     0.312
   4   3p3/2  1/2  -2   3      -2.38229273         1400.764     0.354
   4   3p1/2  1/2   1   3      -2.45962350         7590.024    -0.354
   4   3p3/2  3/2  -2   3      -2.38170054         4284.256     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.623
                                      (S)             2.634
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000217

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085212      -345275.139    -0.997
   5   1s1/2  1/2  -1   2    -109.41085380       345275.144     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831393       -23350.203    -1.000
   5   2s1/2  1/2  -1   2      -6.76831473        23350.209     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924527        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924550        -1182.317    -0.333
   5   2p1/2 -1/2   1   6      -4.01159881        -6010.472     0.333
   5   2p3/2  1/2  -2   3      -3.97924573         1182.359     0.333
   5   2p1/2  1/2   1   3      -4.01159857         6010.428    -0.333
   5   2p3/2  3/2  -2   2      -3.97924596         3547.015     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64715240     -1761353.786    -0.992
   6   1s1/2  1/2  -1   2    -355.64714918      1761353.800     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981190      -154128.736    -0.999
   6   2s1/2  1/2  -1   2     -38.15980239       154128.772     0.999
                                                      0.036    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244615       -25845.899    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244319        -8615.452    -0.333
   6   2p1/2 -1/2   1   5     -31.71542977       -45066.944     0.332
   6   2p3/2  1/2  -2   3     -31.29244023         8615.149     0.333
   6   2p1/2  1/2   1   3     -31.71543270        45067.241    -0.332
   6   2p3/2  3/2  -2   2     -31.29243728        25845.905     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108369       -21256.172    -1.000
   6   3s1/2  1/2  -1   3      -3.39105248        21256.194     1.000
                                                      0.022    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731799        -2974.430    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730689         -992.054    -0.333
   6   3p1/2 -1/2   1   5      -1.70555646        -5200.301     0.332
   6   3p3/2  1/2  -2   3      -1.65729580          990.904     0.334
   6   3p1/2  1/2   1   3      -1.70556750         5201.441    -0.334
   6   3p3/2  3/2  -2   3      -1.65728471         2974.439     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.072
                                      (S)             0.073
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000063

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466551     -2023733.589    -0.991
   7   1s1/2  1/2  -1   2    -392.05466354      2023733.585     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01055095      -180158.367    -0.998
   7   2s1/2  1/2  -1   3     -43.01065820       180157.765     0.998
                                                     -0.602     0.000

   7   2p3/2 -3/2  -2   9     -35.61455301       -30276.027    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458081       -10090.637    -0.333
   7   2p1/2 -1/2   1   5     -36.13489777       -53014.553     0.332
   7   2p3/2  1/2  -2   3     -35.61460861        10093.348     0.333
   7   2p1/2  1/2   1   3     -36.13487057        53011.946    -0.332
   7   2p3/2  3/2  -2   2     -35.61463642        30275.924     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95328005       -25413.830    -1.000
   7   3s1/2  1/2  -1   3      -3.95355487        25414.041     1.000
                                                      0.211    -0.000

   7   3p3/2 -3/2  -2  14      -2.03445878        -3605.514    -1.000
   7   3p3/2 -1/2  -2   3      -2.03454752        -1197.479    -0.337
   7   3p1/2 -1/2   1   5      -2.09619609        -6337.247     0.337
   7   3p3/2  1/2  -2   3      -2.03463653         1206.270     0.329
   7   3p1/2  1/2   1   3      -2.09610676         6328.404    -0.329
   7   3p3/2  3/2  -2   3      -2.03472579         3605.567     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.393
                                      (S)            -0.395
  *********************************************************


          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    -430.21956879     -2312162.340    -0.990
   8   1s1/2  1/2  -1   2    -430.21957782      2312162.035     0.990
                                                     -0.305     0.000

   8   2s1/2 -1/2  -1   7     -48.06308833      -209115.536    -0.998
   8   2s1/2  1/2  -1   3     -48.06496190       209105.104     0.998
                                                    -10.432     0.000

   8   2p3/2 -3/2  -2   9     -40.11798264       -35187.711    -0.998
   8   2p3/2 -1/2  -2   3     -40.11847109       -11706.244    -0.335
   8   2p1/2 -1/2   1   5     -40.75255530       -61905.425     0.334
   8   2p3/2  1/2  -2   3     -40.11896028        11751.797     0.331
   8   2p1/2  1/2   1   3     -40.75207694        61861.661    -0.330
   8   2p3/2  3/2  -2   3     -40.11945021        35185.949     0.998
                                                      0.027     0.000

   8   3s1/2 -1/2  -1  11      -4.49982141       -29950.906    -1.000
   8   3s1/2  1/2  -1   3      -4.50421355        29955.456     1.000
                                                      4.550    -0.000

   8   3p3/2 -3/2  -2  14      -2.39220084        -4287.455    -1.000
   8   3p3/2 -1/2  -2   4      -2.39357153        -1367.623    -0.381
   8   3p1/2 -1/2   1   5      -2.47188698        -7630.550     0.381
   8   3p3/2  1/2  -2   4      -2.39499218         1501.912     0.282
   8   3p1/2  1/2   1   4      -2.47045977         7495.232    -0.282
   8   3p3/2  3/2  -2   3      -2.39646870         4288.484     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.161
                                      (S)            -6.188
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000416


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324750069
                  INT       -0.0324750069     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000468886
                  INT       -0.0000468886     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000011612
                  INT        0.0000011612     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240623245
                  INT       -0.0240623245     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001517015
                  INT       -0.0001517015     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000276332
                  INT       -0.0000276332     RAT   1.0000000000
 IT   3  charge   DNS        0.0010813931
                  INT        0.0010813931     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009424033
                  INT       -0.0009424033     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000180287
                  INT        0.0000180287     RAT   1.0000000000
 IT   4  charge   DNS        0.0152186832
                  INT        0.0152186832     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010336436
                  INT       -0.0010336436     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000026452
                  INT       -0.0000026452     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329304324
                  INT       -0.0329304324     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000539846
                  INT       -0.0000539846     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000450
                  INT       -0.0000000450     RAT   1.0000000017
 IT   6  charge   DNS       -0.0499934571
                  INT       -0.0499934571     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002391640
                  INT       -0.0002391640     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000048091
                  INT        0.0000048091     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436107204
                  INT       -0.0436107204     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000039163
                  INT       -0.0000039163     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000189870
                  INT       -0.0000189870     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277509322
                  INT       -0.0277509322     RAT   1.0000000000
 IT   8  spin     DNS        0.0015897613
                  INT        0.0015897613     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000986622
                  INT       -0.0000986622     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000028534
 <SCF>:     TOTDOSEF    30.2888207316  TOTDOSEFX   30.2888207316

 <CHRDNS>:  TOTNOS       9.0000028534  DQ           0.0000028534
 <CHRDNS>:  TOTDOS      30.2888207316  TOTDOSX     30.2888207316


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000285 els.
 E_F CORRECTION     -0.00000009
 NEW FERMI ENERGY    0.69920583


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0004  -0.0002  -0.00000  0.00000    -0.48 s      0.00
  p    1.5606   1.5347    0.0039  -0.0003   0.00015 -0.00000    -0.00 ns     0.00
  d    1.4773   0.3218    0.0079   0.0002  -0.00040 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0017   0.0002  -0.00009  0.00000   -0.00
 sum   3.5360   2.9680    0.0139  -0.0000  -0.00035 -0.00001    -0.48 v+c   -0.48
 E_band         1.28631917 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.68 s      0.28
  p    2.6622   0.6619   -0.0062  -0.0002   0.00004 -0.00001    -0.01 ns    -0.00
  d   17.3156   2.6044   -0.1820  -0.0028   0.00868 -0.00010    -0.01 cor    0.28
  f    0.3788   0.0666    0.0016   0.0002  -0.00007  0.00000   -0.00
 sum  20.5222   3.8965   -0.1863  -0.0029   0.00865 -0.00011    -0.71 v+c   -0.43
 E_band         2.21885466 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0003  -0.00000  0.00000    -1.42 s      1.34
  p    2.4760   0.7278   -0.0034  -0.0004   0.00007 -0.00001    -0.01 ns    -0.01
  d   17.7902   3.5920   -0.0957  -0.0136   0.00333  0.00019     0.10 cor    1.33
  f    0.3654   0.0633    0.0016   0.0002  -0.00007  0.00000   -0.00
 sum  20.7921   4.9896   -0.0973  -0.0141   0.00333  0.00019    -1.33 v+c   -0.00
 E_band         2.86839749 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0003  -0.0004  -0.00000  0.00000    -2.18 s      2.63
  p    2.4090   0.7692   -0.0022  -0.0006   0.00008 -0.00001    -0.00 ns    -0.01
  d   16.2504   4.5988    0.0664  -0.0263  -0.00570  0.00023     0.20 cor    2.62
  f    0.3523   0.0605    0.0015   0.0001  -0.00007  0.00000   -0.00
 sum  19.1718   6.0683    0.0660  -0.0271  -0.00568  0.00023    -1.98 v+c    0.64
 E_band         3.50216375 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0017   0.0001  -0.00000 -0.00000     0.34 s      0.01
  p    1.4920   1.5392    0.0042  -0.0001  -0.00007  0.00000     0.00 ns     0.00
  d    1.9190   0.3695   -0.0036  -0.0004   0.00028 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0006  -0.0001   0.00002 -0.00000    0.00
 sum   3.9890   3.0118    0.0018  -0.0006   0.00023  0.00000     0.34 v+c    0.36
 E_band         1.26496233 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0015  -0.0001  -0.00000  0.00000    -0.18 s      0.07
  p    2.0716   0.7246    0.0019  -0.0004  -0.00009  0.00000     0.01 ns    -0.00
  d   11.9306   2.5905    0.0650  -0.0007  -0.00294  0.00003     0.01 cor    0.07
  f    0.3698   0.0687   -0.0005  -0.0001   0.00002 -0.00000    0.00
 sum  14.5888   3.9358    0.0679  -0.0013  -0.00301  0.00003    -0.16 v+c   -0.09
 E_band         2.16197333 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0015   0.0000  -0.00000 -0.00000     0.19 s     -0.40
  p    1.9747   0.7830    0.0023  -0.0003  -0.00009  0.00000     0.00 ns     0.00
  d   16.7915   3.5852    0.1180   0.0043  -0.00381 -0.00012    -0.05 cor   -0.39
  f    0.3550   0.0657   -0.0005  -0.0001   0.00002 -0.00000    0.00
 sum  19.3403   5.0266    0.1214   0.0039  -0.00388 -0.00012     0.15 v+c   -0.25
 E_band         2.80458511 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0015   0.0006  -0.00000 -0.00000     3.54 s     -6.19
  p    1.9596   0.8148    0.0015   0.0006  -0.00008 -0.00000    -0.01 ns     0.03
  d   21.2752   4.6079    0.1460   0.0613   0.02070 -0.00086    -0.59 cor   -6.16
  f    0.3409   0.0627   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.8007   6.1069    0.1486   0.0624   0.02064 -0.00086     2.94 v+c   -3.22
 E_band         3.45567713 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2888   9.0000             0.0045           -0.00013
 E_band         4.88406701 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968042605772579     
 <SCF>:   QEL    21.896541772004763     
 <SCF>:   QEL    22.989639915744554     
 <SCF>:   QEL    24.068278711641437     
 <SCF>:   QEL    13.011772677759124     
 <SCF>:   QEL    21.935753531491784     
 <SCF>:   QEL    23.026560675767758     
 <SCF>:   QEL    24.106867108869888     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10687   0.10687   0.00000    2   0.00714  -0.00501

     total energy       -3090.30211416

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  2.5217D-06     B =  3.0293D-06
     rms-error for type  2:  V =  3.6847D-06     B =  2.9095D-05
     rms-error for type  3:  V =  3.3000D-06     B =  3.7377D-05
     rms-error for type  4:  V =  7.1292D-06     B =  1.8091D-05
     rms-error for type  5:  V =  5.9046D-06     B =  8.7320D-06
     rms-error for type  6:  V =  2.9506D-06     B =  4.2444D-06
     rms-error for type  7:  V =  2.3740D-06     B =  4.0739D-05
     rms-error for type  8:  V =  1.2700D-05     B =  8.8754D-05
     iter. 113     average:  V =  1.2700D-05     B =  8.8754D-05

     execution time for last iteration        13.828 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 113 ERR 0.127E-04 0.888E-04 EF  0.69921 -0.00000 D  30.289 M   0.0045  -0.0001
     ETOT      -3090.30211416    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388229     2     2    core     -
          Al     1  13   2  s  1/2      -6.751620     2     4    core     -
          Al     1  13   2  p  1/2      -3.994705
          Al     1  13   2  p  3/2      -3.962382     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622568     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133211     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689056
          Ti     2  22   2  p  3/2     -31.266056     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686580
          Ti     2  22   3  p  3/2      -1.638477     6    18    core     -

          V      3  23   1  s  1/2    -392.031527     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111245
          V      3  23   2  p  3/2     -35.590953     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077477
          V      3  23   3  p  3/2      -2.016045     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204716     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050074     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738293
          Cr     4  24   2  p  3/2     -40.104701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489614     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459312
          Cr     4  24   3  p  3/2      -2.382603     6    18    core     -

          Al     5  13   1  s  1/2    -109.410853     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011599
          Al     5  13   2  p  3/2      -3.979246     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292441     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391068     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705562
          Ti     6  22   3  p  3/2      -1.657302     6    18    core     -

          V      7  23   1  s  1/2    -392.054663     2     2    core     -
          V      7  23   2  s  1/2     -43.010604     2     4    core     -
          V      7  23   2  p  1/2     -36.134884
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953418     2    12    core     -
          V      7  23   3  p  1/2      -2.096152
          V      7  23   3  p  3/2      -2.034593     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219570     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064026     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752315
          Cr     8  24   2  p  3/2     -40.118717     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502019     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471122
          Cr     8  24   3  p  3/2      -2.394336     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823215      -345271.650    -0.997
   1   1s1/2  1/2  -1   2    -109.38822666       345271.654     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162324       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75161713        23337.708     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238526        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238285        -1181.562    -0.333
   1   2p1/2 -1/2   1   5      -3.99470419        -6005.215     0.333
   1   2p3/2  1/2  -2   2      -3.96238045         1181.121     0.333
   1   2p1/2  1/2   1   3      -3.99470659         6005.655    -0.333
   1   2p3/2  3/2  -2   2      -3.96237804         3544.024     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    -355.62256893     -1761355.433    -0.992
   2   1s1/2  1/2  -1   2    -355.62256744      1761355.439     0.992
                                                      0.006    -0.000

   2   2s1/2 -1/2  -1   8     -38.13324014      -154129.652    -0.999
   2   2s1/2  1/2  -1   2     -38.13318121       154129.967     0.999
                                                      0.315    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607967       -25846.409    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606399        -8616.282    -0.333
   2   2p1/2 -1/2   1   5     -31.68904863       -45067.270     0.332
   2   2p3/2  1/2  -2   3     -31.26604830         8614.676     0.333
   2   2p1/2  1/2   1   3     -31.68906402        45068.822    -0.332
   2   2p3/2  3/2  -2   2     -31.26603261        25846.462     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37058382       -21222.690    -1.000
   2   3s1/2  1/2  -1   3      -3.37041301        21222.632     1.000
                                                     -0.058     0.000

   2   3p3/2 -3/2  -2  14      -1.63856117        -2966.701    -1.000
   2   3p3/2 -1/2  -2   4      -1.63850497         -991.825    -0.330
   2   3p1/2 -1/2   1   5      -1.68655180        -5184.742     0.330
   2   3p3/2  1/2  -2   3      -1.63844891          986.000     0.336
   2   3p1/2  1/2   1   3      -1.68660797         5190.581    -0.336
   2   3p3/2  3/2  -2   3      -1.63839297         2966.686     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.262
                                      (S)             0.264
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000121

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152809     -2023733.286    -0.991
   3   1s1/2  1/2  -1   2    -392.03152550      2023733.332     0.991
                                                      0.046    -0.000

   3   2s1/2 -1/2  -1   7     -42.98705197      -180157.073    -0.998
   3   2s1/2  1/2  -1   3     -42.98672717       180158.856     0.998
                                                      1.783    -0.000

   3   2p3/2 -3/2  -2   9     -35.59108115       -30275.951    -0.998
   3   2p3/2 -1/2  -2   3     -35.59099578       -10096.199    -0.332
   3   2p1/2 -1/2   1   5     -36.11120367       -53009.473     0.331
   3   2p3/2  1/2  -2   3     -35.59091043        10087.875     0.333
   3   2p1/2  1/2   1   3     -36.11128725        53017.491    -0.332
   3   2p3/2  3/2  -2   3     -35.59082512        30276.253     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93408179       -25388.944    -1.000
   3   3s1/2  1/2  -1   3      -3.93323755        25388.388     1.000
                                                     -0.556     0.000

   3   3p3/2 -3/2  -2  14      -2.01645802        -3599.446    -1.000
   3   3p3/2 -1/2  -2   4      -2.01618014        -1213.665    -0.321
   3   3p1/2 -1/2   1   5      -2.07734168        -6308.443     0.321
   3   3p3/2  1/2  -2   3      -2.01590477         1186.456     0.345
   3   3p1/2  1/2   1   3      -2.07761787         6335.781    -0.345
   3   3p3/2  3/2  -2   3      -2.01563185         3599.315     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.266
                                      (S)             1.272
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000248

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471913     -2312159.442    -0.990
   4   1s1/2  1/2  -1   2    -430.20471280      2312159.568     0.990
                                                      0.126    -0.000

   4   2s1/2 -1/2  -1   7     -48.05044685      -209107.001    -0.998
   4   2s1/2  1/2  -1   3     -48.04970069       209111.143     0.998
                                                      4.142    -0.000

   4   2p3/2 -3/2  -2   9     -40.10499348       -35186.166    -0.998
   4   2p3/2 -1/2  -2   3     -40.10479822       -11737.937    -0.332
   4   2p1/2 -1/2   1   5     -40.73819783       -61874.324     0.331
   4   2p3/2  1/2  -2   3     -40.10460308        11719.765     0.333
   4   2p1/2  1/2   1   3     -40.73838868        61891.786    -0.332
   4   2p3/2  3/2  -2   3     -40.10440806        35186.865     0.998
                                                     -0.011    -0.000

   4   3s1/2 -1/2  -1  11      -4.49049157       -29940.967    -1.000
   4   3s1/2  1/2  -1   3      -4.48873687        29939.189     1.000
                                                     -1.778     0.000

   4   3p3/2 -3/2  -2  14      -2.38345645        -4284.668    -1.000
   4   3p3/2 -1/2  -2   4      -2.38287912        -1455.851    -0.313
   4   3p1/2 -1/2   1   5      -2.45903515        -7534.525     0.313
   4   3p3/2  1/2  -2   3      -2.38231044         1402.206     0.353
   4   3p1/2  1/2   1   3      -2.45960638         7588.570    -0.353
   4   3p3/2  3/2  -2   3      -2.38175005         4284.267     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.479
                                      (S)             2.490
  *********************************************************


          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    -109.41085216      -345275.138    -0.997
   5   1s1/2  1/2  -1   2    -109.41085377       345275.143     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831431       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831509        23350.210     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924566        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924588        -1182.317    -0.333
   5   2p1/2 -1/2   1   6      -4.01159918        -6010.471     0.333
   5   2p3/2  1/2  -2   3      -3.97924611         1182.359     0.333
   5   2p1/2  1/2   1   3      -4.01159896         6010.429    -0.333
   5   2p3/2  3/2  -2   2      -3.97924633         3547.015     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.010
                                      (S)             0.010
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64715074     -1761353.784    -0.992
   6   1s1/2  1/2  -1   2    -355.64714768      1761353.798     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981134      -154128.734    -0.999
   6   2s1/2  1/2  -1   2     -38.15980212       154128.769     0.999
                                                      0.035    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244546       -25845.899    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244260        -8615.447    -0.333
   6   2p1/2 -1/2   1   5     -31.71542927       -45066.948     0.332
   6   2p3/2  1/2  -2   3     -31.29243975         8615.154     0.333
   6   2p1/2  1/2   1   3     -31.71543210        45067.235    -0.332
   6   2p3/2  3/2  -2   2     -31.29243689        25845.904     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108351       -21256.173    -1.000
   6   3s1/2  1/2  -1   3      -3.39105333        21256.193     1.000
                                                      0.021    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731775        -2974.430    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730703         -992.034    -0.333
   6   3p1/2 -1/2   1   5      -1.70555698        -5200.320     0.332
   6   3p3/2  1/2  -2   3      -1.65729632          990.923     0.334
   6   3p1/2  1/2   1   3      -1.70556765         5201.422    -0.334
   6   3p3/2  3/2  -2   3      -1.65728560         2974.439     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.069
                                      (S)             0.070
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000060

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466391     -2023733.587    -0.991
   7   1s1/2  1/2  -1   2    -392.05466205      2023733.583     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01055404      -180158.345    -0.998
   7   2s1/2  1/2  -1   3     -43.01065456       180157.781     0.998
                                                     -0.564     0.000

   7   2p3/2 -3/2  -2   9     -35.61455522       -30276.023    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458127       -10090.722    -0.333
   7   2p1/2 -1/2   1   5     -36.13489650       -53014.470     0.332
   7   2p3/2  1/2  -2   3     -35.61460733        10093.262     0.333
   7   2p1/2  1/2   1   3     -36.13487100        53012.027    -0.332
   7   2p3/2  3/2  -2   2     -35.61463339        30275.927     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95328913       -25413.837    -1.000
   7   3s1/2  1/2  -1   3      -3.95354669        25414.034     1.000
                                                      0.198    -0.000

   7   3p3/2 -3/2  -2  14      -2.03446760        -3605.516    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455078        -1197.752    -0.337
   7   3p1/2 -1/2   1   5      -2.09619369        -6336.973     0.337
   7   3p3/2  1/2  -2   3      -2.03463419         1205.991     0.330
   7   3p1/2  1/2   1   3      -2.09610997         6328.685    -0.329
   7   3p3/2  3/2  -2   3      -2.03471783         3605.566     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.368
                                      (S)            -0.370
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000047

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21956574     -2312162.326    -0.990
   8   1s1/2  1/2  -1   2    -430.21957431      2312162.037     0.990
                                                     -0.289     0.000

   8   2s1/2 -1/2  -1   7     -48.06313697      -209115.261    -0.998
   8   2s1/2  1/2  -1   3     -48.06491442       209105.364     0.998
                                                     -9.897     0.000

   8   2p3/2 -3/2  -2   9     -40.11802044       -35187.664    -0.998
   8   2p3/2 -1/2  -2   3     -40.11848387       -11707.405    -0.335
   8   2p1/2 -1/2   1   5     -40.75254307       -61904.307     0.334
   8   2p3/2  1/2  -2   3     -40.11894796        11750.620     0.331
   8   2p1/2  1/2   1   3     -40.75208925        61862.788    -0.330
   8   2p3/2  3/2  -2   3     -40.11941271        35185.992     0.998
                                                      0.025     0.000

   8   3s1/2 -1/2  -1  11      -4.49993564       -29951.028    -1.000
   8   3s1/2  1/2  -1   3      -4.50410255        29955.344     1.000
                                                      4.315    -0.000

   8   3p3/2 -3/2  -2  14      -2.39231169        -4287.482    -1.000
   8   3p3/2 -1/2  -2   4      -2.39361458        -1370.531    -0.379
   8   3p1/2 -1/2   1   5      -2.47184666        -7627.617     0.379
   8   3p3/2  1/2  -2   4      -2.39496258         1497.918     0.285
   8   3p1/2  1/2   1   4      -2.47049244         7499.254    -0.285
   8   3p3/2  3/2  -2   3      -2.39636073         4288.458     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.846
                                      (S)            -5.871
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000395


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324751751
                  INT       -0.0324751751     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000444938
                  INT       -0.0000444938     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000011006
                  INT        0.0000011006     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240606313
                  INT       -0.0240606313     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001440303
                  INT       -0.0001440303     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000262197
                  INT       -0.0000262197     RAT   1.0000000000
 IT   3  charge   DNS        0.0010819082
                  INT        0.0010819082     RAT   1.0000000000
 IT   3  spin     DNS       -0.0008941822
                  INT       -0.0008941822     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000171092
                  INT        0.0000171092     RAT   1.0000000000
 IT   4  charge   DNS        0.0152192880
                  INT        0.0152192880     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009798687
                  INT       -0.0009798687     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000024682
                  INT       -0.0000024682     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329304245
                  INT       -0.0329304245     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000512253
                  INT       -0.0000512253     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000469
                  INT       -0.0000000469     RAT   1.0000000003
 IT   6  charge   DNS       -0.0499934782
                  INT       -0.0499934782     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002270531
                  INT       -0.0002270531     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000045521
                  INT        0.0000045521     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436113239
                  INT       -0.0436113239     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000046332
                  INT       -0.0000046332     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000179630
                  INT       -0.0000179630     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277537743
                  INT       -0.0277537743     RAT   1.0000000000
 IT   8  spin     DNS        0.0015076699
                  INT        0.0015076699     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000935873
                  INT       -0.0000935873     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000072775
 <SCF>:     TOTDOSEF    30.2886984269  TOTDOSEFX   30.2886984269

 <CHRDNS>:  TOTNOS       9.0000072775  DQ           0.0000072775
 <CHRDNS>:  TOTDOS      30.2886984269  TOTDOSX     30.2886984269


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000728 els.
 E_F CORRECTION     -0.00000024
 NEW FERMI ENERGY    0.69920559


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0003  -0.0001  -0.00000  0.00000    -0.45 s      0.00
  p    1.5606   1.5347    0.0037  -0.0003   0.00014 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0075   0.0002  -0.00038 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0016   0.0002  -0.00009  0.00000   -0.00
 sum   3.5360   2.9680    0.0131  -0.0000  -0.00033 -0.00001    -0.46 v+c   -0.45
 E_band         1.28631820 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.64 s      0.26
  p    2.6621   0.6619   -0.0058  -0.0001   0.00004 -0.00001    -0.01 ns    -0.00
  d   17.3154   2.6044   -0.1725  -0.0027   0.00823 -0.00010    -0.01 cor    0.26
  f    0.3788   0.0666    0.0015   0.0002  -0.00006  0.00000   -0.00
 sum  20.5220   3.8965   -0.1766  -0.0028   0.00821 -0.00011    -0.67 v+c   -0.41
 E_band         2.21885586 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0002  -0.00000  0.00000    -1.35 s      1.27
  p    2.4759   0.7278   -0.0032  -0.0004   0.00007 -0.00001    -0.01 ns    -0.01
  d   17.7900   3.5920   -0.0906  -0.0129   0.00315  0.00018     0.09 cor    1.27
  f    0.3654   0.0633    0.0015   0.0001  -0.00007  0.00000   -0.00
 sum  20.7919   4.9896   -0.0921  -0.0134   0.00315  0.00018    -1.26 v+c    0.00
 E_band         2.86839731 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0002  -0.0004  -0.00000  0.00000    -2.06 s      2.49
  p    2.4090   0.7692   -0.0021  -0.0005   0.00008 -0.00001    -0.00 ns    -0.01
  d   16.2503   4.5988    0.0627  -0.0248  -0.00538  0.00022     0.19 cor    2.48
  f    0.3523   0.0605    0.0015   0.0001  -0.00007  0.00000   -0.00
 sum  19.1716   6.0683    0.0624  -0.0256  -0.00536  0.00021    -1.88 v+c    0.60
 E_band         3.50216444 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0016   0.0001  -0.00000 -0.00000     0.32 s      0.01
  p    1.4920   1.5392    0.0040  -0.0001  -0.00007  0.00000     0.00 ns     0.00
  d    1.9190   0.3695   -0.0034  -0.0004   0.00027 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0005  -0.0001   0.00002 -0.00000    0.00
 sum   3.9890   3.0118    0.0017  -0.0005   0.00022  0.00000     0.33 v+c    0.34
 E_band         1.26496171 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0014  -0.0000  -0.00000  0.00000    -0.17 s      0.07
  p    2.0716   0.7246    0.0018  -0.0004  -0.00009  0.00000     0.01 ns    -0.00
  d   11.9305   2.5905    0.0616  -0.0007  -0.00278  0.00003     0.01 cor    0.07
  f    0.3698   0.0687   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  14.5887   3.9358    0.0643  -0.0012  -0.00285  0.00003    -0.16 v+c   -0.09
 E_band         2.16197281 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0014   0.0000  -0.00000 -0.00000     0.18 s     -0.37
  p    1.9746   0.7830    0.0022  -0.0003  -0.00009  0.00000     0.00 ns     0.00
  d   16.7914   3.5852    0.1118   0.0040  -0.00361 -0.00012    -0.05 cor   -0.37
  f    0.3550   0.0657   -0.0005  -0.0001   0.00002 -0.00000    0.00
 sum  19.3401   5.0266    0.1150   0.0037  -0.00368 -0.00012     0.14 v+c   -0.23
 E_band         2.80458355 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0014   0.0006  -0.00000 -0.00000     3.36 s     -5.87
  p    1.9596   0.8148    0.0014   0.0006  -0.00007 -0.00000    -0.01 ns     0.03
  d   21.2757   4.6079    0.1385   0.0581   0.01964 -0.00081    -0.56 cor   -5.85
  f    0.3409   0.0627   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.8011   6.1069    0.1409   0.0592   0.01959 -0.00082     2.79 v+c   -3.05
 E_band         3.45567790 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2887   9.0000             0.0042           -0.00013
 E_band         4.88406633 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968042136596983     
 <SCF>:   QEL    21.896544153828593     
 <SCF>:   QEL    22.989641199326247     
 <SCF>:   QEL    24.068279987747385     
 <SCF>:   QEL    13.011772873558684     
 <SCF>:   QEL    21.935754281606201     
 <SCF>:   QEL    23.026560552932562     
 <SCF>:   QEL    24.106863119031321     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10686   0.10686   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211416

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  6.2973D-06     B =  2.3401D-06
     rms-error for type  2:  V =  1.8377D-05     B =  2.8034D-05
     rms-error for type  3:  V =  7.0302D-06     B =  4.0084D-05
     rms-error for type  4:  V =  2.1469D-06     B =  1.2919D-05
     rms-error for type  5:  V =  1.2767D-05     B =  8.2850D-06
     rms-error for type  6:  V =  1.7874D-05     B =  4.5897D-06
     rms-error for type  7:  V =  7.4301D-06     B =  4.1571D-05
     rms-error for type  8:  V =  4.6445D-05     B =  8.7178D-05
     iter. 114     average:  V =  4.6445D-05     B =  8.7178D-05

     execution time for last iteration        13.721 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 114 ERR 0.464E-04 0.872E-04 EF  0.69921 -0.00000 D  30.289 M   0.0042  -0.0001
     ETOT      -3090.30211416    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388230     2     2    core     -
          Al     1  13   2  s  1/2      -6.751620     2     4    core     -
          Al     1  13   2  p  1/2      -3.994705
          Al     1  13   2  p  3/2      -3.962382     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622569     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133211     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689057
          Ti     2  22   2  p  3/2     -31.266057     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370499     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686580
          Ti     2  22   3  p  3/2      -1.638477     6    18    core     -

          V      3  23   1  s  1/2    -392.031527     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111245
          V      3  23   2  p  3/2     -35.590953     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077477
          V      3  23   3  p  3/2      -2.016045     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204716     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050074     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738293
          Cr     4  24   2  p  3/2     -40.104701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489614     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459312
          Cr     4  24   3  p  3/2      -2.382603     6    18    core     -

          Al     5  13   1  s  1/2    -109.410853     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011599
          Al     5  13   2  p  3/2      -3.979246     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292441     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391068     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705562
          Ti     6  22   3  p  3/2      -1.657302     6    18    core     -

          V      7  23   1  s  1/2    -392.054663     2     2    core     -
          V      7  23   2  s  1/2     -43.010604     2     4    core     -
          V      7  23   2  p  1/2     -36.134884
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953418     2    12    core     -
          V      7  23   3  p  1/2      -2.096151
          V      7  23   3  p  3/2      -2.034593     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219568     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064024     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752314
          Cr     8  24   2  p  3/2     -40.118715     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502018     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471121
          Cr     8  24   3  p  3/2      -2.394336     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823251      -345271.650    -0.997
   1   1s1/2  1/2  -1   2    -109.38822691       345271.655     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162332       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75161709        23337.708     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238535        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238290        -1181.566    -0.333
   1   2p1/2 -1/2   1   5      -3.99470419        -6005.210     0.333
   1   2p3/2  1/2  -2   2      -3.96238045         1181.117     0.333
   1   2p1/2  1/2   1   3      -3.99470664         6005.659    -0.333
   1   2p3/2  3/2  -2   2      -3.96237800         3544.024     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    -355.62256950     -1761355.433    -0.992
   2   1s1/2  1/2  -1   2    -355.62256799      1761355.439     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.13324103      -154129.650    -0.999
   2   2s1/2  1/2  -1   2     -38.13318108       154129.971     0.999
                                                      0.321    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608048       -25846.409    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606452        -8616.295    -0.333
   2   2p1/2 -1/2   1   5     -31.68904890       -45067.257     0.332
   2   2p3/2  1/2  -2   3     -31.26604856         8614.662     0.333
   2   2p1/2  1/2   1   3     -31.68906455        45068.835    -0.332
   2   2p3/2  3/2  -2   2     -31.26603261        25846.463     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37058541       -21222.691    -1.000
   2   3s1/2  1/2  -1   3      -3.37041165        21222.632     1.000
                                                     -0.059     0.000

   2   3p3/2 -3/2  -2  14      -1.63856272        -2966.701    -1.000
   2   3p3/2 -1/2  -2   4      -1.63850555         -991.876    -0.330
   2   3p1/2 -1/2   1   5      -1.68655143        -5184.691     0.330
   2   3p3/2  1/2  -2   3      -1.63844852          985.951     0.336
   2   3p1/2  1/2   1   3      -1.68660856         5190.631    -0.336
   2   3p3/2  3/2  -2   3      -1.63839163         2966.685     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.266
                                      (S)             0.268
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000123

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152811     -2023733.286    -0.991
   3   1s1/2  1/2  -1   2    -392.03152547      2023733.333     0.991
                                                      0.046    -0.000

   3   2s1/2 -1/2  -1   7     -42.98705466      -180157.058    -0.998
   3   2s1/2  1/2  -1   3     -42.98672435       180158.871     0.998
                                                      1.813    -0.000

   3   2p3/2 -3/2  -2   9     -35.59108326       -30275.949    -0.998
   3   2p3/2 -1/2  -2   3     -35.59099644       -10096.269    -0.332
   3   2p1/2 -1/2   1   5     -36.11120291       -53009.405     0.331
   3   2p3/2  1/2  -2   3     -35.59090965        10087.805     0.333
   3   2p1/2  1/2   1   3     -36.11128790        53017.559    -0.332
   3   2p3/2  3/2  -2   3     -35.59082289        30276.255     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93408885       -25388.949    -1.000
   3   3s1/2  1/2  -1   3      -3.93323029        25388.383     1.000
                                                     -0.565     0.000

   3   3p3/2 -3/2  -2  14      -2.01646493        -3599.447    -1.000
   3   3p3/2 -1/2  -2   4      -2.01618230        -1213.905    -0.321
   3   3p1/2 -1/2   1   5      -2.07733933        -6308.202     0.321
   3   3p3/2  1/2  -2   3      -2.01590226         1186.234     0.345
   3   3p1/2  1/2   1   3      -2.07762021         6336.003    -0.345
   3   3p3/2  3/2  -2   3      -2.01562475         3599.314     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.287
                                      (S)             1.294
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000252

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471894     -2312159.440    -0.990
   4   1s1/2  1/2  -1   2    -430.20471249      2312159.569     0.990
                                                      0.129    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045426      -209106.959    -0.998
   4   2s1/2  1/2  -1   3     -48.04969298       209111.185     0.998
                                                      4.226    -0.000

   4   2p3/2 -3/2  -2   9     -40.10499925       -35186.159    -0.998
   4   2p3/2 -1/2  -2   3     -40.10480003       -11738.121    -0.332
   4   2p1/2 -1/2   1   5     -40.73819575       -61874.146     0.331
   4   2p3/2  1/2  -2   3     -40.10460094        11719.581     0.333
   4   2p1/2  1/2   1   3     -40.73839046        61891.962    -0.332
   4   2p3/2  3/2  -2   3     -40.10440197        35186.872     0.998
                                                     -0.011    -0.000

   4   3s1/2 -1/2  -1  11      -4.49050922       -29940.984    -1.000
   4   3s1/2  1/2  -1   3      -4.48871895        29939.170     1.000
                                                     -1.814     0.000

   4   3p3/2 -3/2  -2  14      -2.38347362        -4284.672    -1.000
   4   3p3/2 -1/2  -2   4      -2.38288441        -1456.430    -0.313
   4   3p1/2 -1/2   1   5      -2.45902958        -7533.941     0.313
   4   3p3/2  1/2  -2   3      -2.38230421         1401.698     0.353
   4   3p1/2  1/2   1   3      -2.45961239         7589.082    -0.353
   4   3p3/2  3/2  -2   3      -2.38173263         4284.263     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.529
                                      (S)             2.541
  *********************************************************


          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    -109.41085227      -345275.139    -0.997
   5   1s1/2  1/2  -1   2    -109.41085391       345275.144     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831426       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831505        23350.209     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924560        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924583        -1182.317    -0.333
   5   2p1/2 -1/2   1   6      -4.01159913        -6010.472     0.333
   5   2p3/2  1/2  -2   3      -3.97924606         1182.359     0.333
   5   2p1/2  1/2   1   3      -4.01159890         6010.428    -0.333
   5   2p3/2  3/2  -2   2      -3.97924628         3547.015     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64715066     -1761353.784    -0.992
   6   1s1/2  1/2  -1   2    -355.64714755      1761353.798     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981142      -154128.734    -0.999
   6   2s1/2  1/2  -1   2     -38.15980206       154128.770     0.999
                                                      0.036    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244552       -25845.899    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244262        -8615.449    -0.333
   6   2p1/2 -1/2   1   5     -31.71542925       -45066.946     0.332
   6   2p3/2  1/2  -2   3     -31.29243972         8615.152     0.333
   6   2p1/2  1/2   1   3     -31.71543212        45067.237    -0.332
   6   2p3/2  3/2  -2   2     -31.29243682        25845.904     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108368       -21256.173    -1.000
   6   3s1/2  1/2  -1   3      -3.39105303        21256.194     1.000
                                                      0.021    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731794        -2974.430    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730705         -992.043    -0.333
   6   3p1/2 -1/2   1   5      -1.70555682        -5200.311     0.332
   6   3p3/2  1/2  -2   3      -1.65729616          990.914     0.334
   6   3p1/2  1/2   1   3      -1.70556766         5201.431    -0.334
   6   3p3/2  3/2  -2   3      -1.65728528         2974.439     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.070
                                      (S)             0.071
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000061

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466362     -2023733.587    -0.991
   7   1s1/2  1/2  -1   2    -392.05466172      2023733.583     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01055255      -180158.353    -0.998
   7   2s1/2  1/2  -1   3     -43.01065580       180157.773     0.998
                                                     -0.579     0.000

   7   2p3/2 -3/2  -2   9     -35.61455401       -30276.024    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458077       -10090.687    -0.333
   7   2p1/2 -1/2   1   5     -36.13489670       -53014.504     0.332
   7   2p3/2  1/2  -2   3     -35.61460754        10093.297     0.333
   7   2p1/2  1/2   1   3     -36.13487051        53011.993    -0.332
   7   2p3/2  3/2  -2   2     -35.61463431        30275.926     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95328549       -25413.834    -1.000
   7   3s1/2  1/2  -1   3      -3.95355008        25414.037     1.000
                                                      0.203    -0.000

   7   3p3/2 -3/2  -2  14      -2.03446405        -3605.515    -1.000
   7   3p3/2 -1/2  -2   3      -2.03454950        -1197.641    -0.337
   7   3p1/2 -1/2   1   5      -2.09619472        -6337.085     0.337
   7   3p3/2  1/2  -2   3      -2.03463519         1206.105     0.329
   7   3p1/2  1/2   1   3      -2.09610871         6328.571    -0.329
   7   3p3/2  3/2  -2   3      -2.03472112         3605.566     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.379
                                      (S)            -0.381
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000048

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21956412     -2312162.328    -0.990
   8   1s1/2  1/2  -1   2    -430.21957285      2312162.034     0.990
                                                     -0.295     0.000

   8   2s1/2 -1/2  -1   7     -48.06311945      -209115.351    -0.998
   8   2s1/2  1/2  -1   3     -48.06492941       209105.273     0.998
                                                    -10.078     0.000

   8   2p3/2 -3/2  -2   9     -40.11800641       -35187.679    -0.998
   8   2p3/2 -1/2  -2   3     -40.11847830       -11707.012    -0.335
   8   2p1/2 -1/2   1   5     -40.75254595       -61904.684     0.334
   8   2p3/2  1/2  -2   3     -40.11895088        11751.018     0.331
   8   2p1/2  1/2   1   3     -40.75208383        61862.406    -0.330
   8   2p3/2  3/2  -2   3     -40.11942415        35185.977     0.998
                                                      0.026     0.000

   8   3s1/2 -1/2  -1  11      -4.49989689       -29950.986    -1.000
   8   3s1/2  1/2  -1   3      -4.50414000        29955.381     1.000
                                                      4.395    -0.000

   8   3p3/2 -3/2  -2  14      -2.39227409        -4287.473    -1.000
   8   3p3/2 -1/2  -2   4      -2.39359995        -1369.544    -0.380
   8   3p1/2 -1/2   1   5      -2.47186018        -7628.612     0.379
   8   3p3/2  1/2  -2   4      -2.39497254         1499.266     0.284
   8   3p1/2  1/2   1   4      -2.47048126         7497.896    -0.284
   8   3p3/2  3/2  -2   3      -2.39639717         4288.467     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.952
                                      (S)            -5.978
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000402


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324750610
                  INT       -0.0324750610     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000453071
                  INT       -0.0000453071     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000011215
                  INT        0.0000011215     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240614925
                  INT       -0.0240614925     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001464949
                  INT       -0.0001464949     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000267073
                  INT       -0.0000267073     RAT   1.0000000000
 IT   3  charge   DNS        0.0010816741
                  INT        0.0010816741     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009105754
                  INT       -0.0009105754     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000174209
                  INT        0.0000174209     RAT   1.0000000000
 IT   4  charge   DNS        0.0152192630
                  INT        0.0152192630     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009983116
                  INT       -0.0009983116     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000025369
                  INT       -0.0000025369     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303997
                  INT       -0.0329303997     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000521610
                  INT       -0.0000521610     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000453
                  INT       -0.0000000453     RAT   0.9999999992
 IT   6  charge   DNS       -0.0499934013
                  INT       -0.0499934013     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002311545
                  INT       -0.0002311545     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000046442
                  INT        0.0000046442     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436109758
                  INT       -0.0436109758     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000041130
                  INT       -0.0000041130     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000183276
                  INT       -0.0000183276     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277526661
                  INT       -0.0277526661     RAT   1.0000000000
 IT   8  spin     DNS        0.0015356065
                  INT        0.0015356065     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000953129
                  INT       -0.0000953129     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999980698
 <SCF>:     TOTDOSEF    30.2888277155  TOTDOSEFX   30.2888277155

 <CHRDNS>:  TOTNOS       8.9999980698  DQ          -0.0000019302
 <CHRDNS>:  TOTDOS      30.2888277155  TOTDOSX     30.2888277155


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000193 els.
 E_F CORRECTION      0.00000006
 NEW FERMI ENERGY    0.69920565


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0004  -0.0002  -0.00000  0.00000    -0.46 s      0.00
  p    1.5606   1.5347    0.0038  -0.0003   0.00014 -0.00000    -0.00 ns     0.00
  d    1.4773   0.3218    0.0076   0.0002  -0.00039 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0016   0.0002  -0.00009  0.00000   -0.00
 sum   3.5360   2.9680    0.0134  -0.0000  -0.00034 -0.00001    -0.46 v+c   -0.46
 E_band         1.28631852 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.65 s      0.27
  p    2.6622   0.6619   -0.0059  -0.0001   0.00004 -0.00001    -0.01 ns    -0.00
  d   17.3155   2.6044   -0.1757  -0.0027   0.00838 -0.00010    -0.01 cor    0.27
  f    0.3788   0.0666    0.0016   0.0002  -0.00007  0.00000   -0.00
 sum  20.5221   3.8965   -0.1800  -0.0028   0.00836 -0.00011    -0.68 v+c   -0.42
 E_band         2.21885572 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0002  -0.00000  0.00000    -1.38 s      1.29
  p    2.4760   0.7278   -0.0033  -0.0004   0.00007 -0.00001    -0.01 ns    -0.01
  d   17.7902   3.5920   -0.0924  -0.0131   0.00321  0.00019     0.10 cor    1.29
  f    0.3654   0.0633    0.0015   0.0002  -0.00007  0.00000   -0.00
 sum  20.7921   4.9896   -0.0939  -0.0136   0.00321  0.00018    -1.29 v+c    0.00
 E_band         2.86839753 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0002  -0.0004  -0.00000  0.00000    -2.10 s      2.54
  p    2.4090   0.7692   -0.0021  -0.0005   0.00008 -0.00001    -0.00 ns    -0.01
  d   16.2504   4.5988    0.0640  -0.0253  -0.00549  0.00022     0.19 cor    2.53
  f    0.3523   0.0605    0.0015   0.0001  -0.00007  0.00000   -0.00
 sum  19.1718   6.0683    0.0637  -0.0261  -0.00548  0.00022    -1.91 v+c    0.61
 E_band         3.50216441 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0016   0.0001  -0.00000 -0.00000     0.33 s      0.01
  p    1.4920   1.5392    0.0041  -0.0001  -0.00007  0.00000     0.00 ns     0.00
  d    1.9190   0.3695   -0.0035  -0.0004   0.00027 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0005  -0.0001   0.00002 -0.00000    0.00
 sum   3.9890   3.0118    0.0017  -0.0005   0.00022  0.00000     0.33 v+c    0.34
 E_band         1.26496189 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0014  -0.0000  -0.00000  0.00000    -0.18 s      0.07
  p    2.0716   0.7246    0.0018  -0.0004  -0.00009  0.00000     0.01 ns    -0.00
  d   11.9306   2.5905    0.0628  -0.0007  -0.00283  0.00003     0.01 cor    0.07
  f    0.3698   0.0687   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  14.5888   3.9358    0.0656  -0.0012  -0.00290  0.00003    -0.16 v+c   -0.09
 E_band         2.16197306 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0015   0.0000  -0.00000 -0.00000     0.18 s     -0.38
  p    1.9747   0.7830    0.0023  -0.0003  -0.00009  0.00000     0.00 ns     0.00
  d   16.7915   3.5852    0.1140   0.0041  -0.00367 -0.00012    -0.05 cor   -0.38
  f    0.3550   0.0657   -0.0005  -0.0001   0.00002 -0.00000    0.00
 sum  19.3402   5.0266    0.1172   0.0038  -0.00375 -0.00012     0.14 v+c   -0.24
 E_band         2.80458402 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0014   0.0006  -0.00000 -0.00000     3.42 s     -5.98
  p    1.9596   0.8148    0.0014   0.0006  -0.00007 -0.00000    -0.01 ns     0.03
  d   21.2755   4.6079    0.1411   0.0592   0.02000 -0.00083    -0.57 cor   -5.95
  f    0.3409   0.0627   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.8010   6.1069    0.1435   0.0603   0.01995 -0.00083     2.84 v+c   -3.11
 E_band         3.45567657 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2888   9.0000             0.0043           -0.00013
 E_band         4.88406643 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968042385102866     
 <SCF>:   QEL    21.896543892332961     
 <SCF>:   QEL    22.989641143836803     
 <SCF>:   QEL    24.068280043113333     
 <SCF>:   QEL    13.011772878526752     
 <SCF>:   QEL    21.935754252943969     
 <SCF>:   QEL    23.026560594819042     
 <SCF>:   QEL    24.106862752189954     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10686   0.10686   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211416

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  5.8010D-06     B =  2.4795D-06
     rms-error for type  2:  V =  1.5312D-05     B =  2.7563D-05
     rms-error for type  3:  V =  6.0337D-06     B =  3.8726D-05
     rms-error for type  4:  V =  1.0284D-06     B =  1.4785D-05
     rms-error for type  5:  V =  1.1576D-05     B =  8.2700D-06
     rms-error for type  6:  V =  1.6842D-05     B =  4.3594D-06
     rms-error for type  7:  V =  7.2101D-06     B =  4.0221D-05
     rms-error for type  8:  V =  4.4349D-05     B =  8.7851D-05
     iter. 115     average:  V =  4.4349D-05     B =  8.7851D-05

     execution time for last iteration        13.731 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 115 ERR 0.443E-04 0.879E-04 EF  0.69921  0.00000 D  30.289 M   0.0043  -0.0001
     ETOT      -3090.30211416    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388230     2     2    core     -
          Al     1  13   2  s  1/2      -6.751620     2     4    core     -
          Al     1  13   2  p  1/2      -3.994706
          Al     1  13   2  p  3/2      -3.962382     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622570     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133212     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689058
          Ti     2  22   2  p  3/2     -31.266057     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370499     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686580
          Ti     2  22   3  p  3/2      -1.638477     6    18    core     -

          V      3  23   1  s  1/2    -392.031527     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590953     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077477
          V      3  23   3  p  3/2      -2.016045     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204716     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050074     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738293
          Cr     4  24   2  p  3/2     -40.104701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489614     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459312
          Cr     4  24   3  p  3/2      -2.382603     6    18    core     -

          Al     5  13   1  s  1/2    -109.410853     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011599
          Al     5  13   2  p  3/2      -3.979246     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292441     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391068     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705562
          Ti     6  22   3  p  3/2      -1.657302     6    18    core     -

          V      7  23   1  s  1/2    -392.054663     2     2    core     -
          V      7  23   2  s  1/2     -43.010604     2     4    core     -
          V      7  23   2  p  1/2     -36.134884
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953418     2    12    core     -
          V      7  23   3  p  1/2      -2.096151
          V      7  23   3  p  3/2      -2.034593     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219567     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064023     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752313
          Cr     8  24   2  p  3/2     -40.118714     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502018     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471121
          Cr     8  24   3  p  3/2      -2.394335     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823312      -345271.651    -0.997
   1   1s1/2  1/2  -1   2    -109.38822743       345271.655     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162349       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75161716        23337.708     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238554        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238305        -1181.570    -0.333
   1   2p1/2 -1/2   1   5      -3.99470430        -6005.207     0.333
   1   2p3/2  1/2  -2   2      -3.96238056         1181.113     0.333
   1   2p1/2  1/2   1   3      -3.99470679         6005.663    -0.333
   1   2p3/2  3/2  -2   2      -3.96237806         3544.024     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    -355.62257064     -1761355.433    -0.992
   2   1s1/2  1/2  -1   2    -355.62256912      1761355.440     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.13324219      -154129.649    -0.999
   2   2s1/2  1/2  -1   2     -38.13318138       154129.974     0.999
                                                      0.325    -0.000

   2   2p3/2 -3/2  -2  10     -31.26608159       -25846.408    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606541        -8616.307    -0.333
   2   2p1/2 -1/2   1   5     -31.68904956       -45067.246     0.332
   2   2p3/2  1/2  -2   3     -31.26604922         8614.650     0.333
   2   2p1/2  1/2   1   3     -31.68906544        45068.847    -0.332
   2   2p3/2  3/2  -2   2     -31.26603304        25846.464     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37058683       -21222.692    -1.000
   2   3s1/2  1/2  -1   3      -3.37041059        21222.632     1.000
                                                     -0.060     0.000

   2   3p3/2 -3/2  -2  14      -1.63856409        -2966.702    -1.000
   2   3p3/2 -1/2  -2   4      -1.63850611         -991.918    -0.330
   2   3p1/2 -1/2   1   5      -1.68655118        -5184.649     0.330
   2   3p3/2  1/2  -2   3      -1.63844827          985.909     0.336
   2   3p1/2  1/2   1   3      -1.68660913         5190.673    -0.336
   2   3p3/2  3/2  -2   3      -1.63839056         2966.686     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.270
                                      (S)             0.272
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000125

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152846     -2023733.286    -0.991
   3   1s1/2  1/2  -1   2    -392.03152579      2023733.333     0.991
                                                      0.047    -0.000

   3   2s1/2 -1/2  -1   7     -42.98705700      -180157.046    -0.998
   3   2s1/2  1/2  -1   3     -42.98672233       180158.883     0.998
                                                      1.837    -0.000

   3   2p3/2 -3/2  -2   9     -35.59108516       -30275.947    -0.998
   3   2p3/2 -1/2  -2   3     -35.59099719       -10096.325    -0.332
   3   2p1/2 -1/2   1   5     -36.11120253       -53009.352     0.331
   3   2p3/2  1/2  -2   3     -35.59090926        10087.749     0.333
   3   2p1/2  1/2   1   3     -36.11128864        53017.613    -0.332
   3   2p3/2  3/2  -2   3     -35.59082135        30276.257     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93409450       -25388.953    -1.000
   3   3s1/2  1/2  -1   3      -3.93322461        25388.380     1.000
                                                     -0.573     0.000

   3   3p3/2 -3/2  -2  14      -2.01647045        -3599.448    -1.000
   3   3p3/2 -1/2  -2   4      -2.01618406        -1214.095    -0.321
   3   3p1/2 -1/2   1   5      -2.07733753        -6308.012     0.321
   3   3p3/2  1/2  -2   3      -2.01590033         1186.059     0.345
   3   3p1/2  1/2   1   3      -2.07762211         6336.179    -0.345
   3   3p3/2  3/2  -2   3      -2.01561919         3599.313     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.304
                                      (S)             1.311
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000255

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471915     -2312159.439    -0.990
   4   1s1/2  1/2  -1   2    -430.20471261      2312159.570     0.990
                                                      0.131    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046043      -209106.926    -0.998
   4   2s1/2  1/2  -1   3     -48.04968714       209111.218     0.998
                                                      4.292    -0.000

   4   2p3/2 -3/2  -2   9     -40.10500413       -35186.153    -0.998
   4   2p3/2 -1/2  -2   3     -40.10480177       -11738.268    -0.332
   4   2p1/2 -1/2   1   5     -40.73819439       -61874.006     0.331
   4   2p3/2  1/2  -2   3     -40.10459954        11719.436     0.333
   4   2p1/2  1/2   1   3     -40.73839217        61892.102    -0.332
   4   2p3/2  3/2  -2   3     -40.10439743        35186.878     0.998
                                                     -0.011    -0.000

   4   3s1/2 -1/2  -1  11      -4.49052330       -29940.998    -1.000
   4   3s1/2  1/2  -1   3      -4.48870478        29939.156     1.000
                                                     -1.842     0.000

   4   3p3/2 -3/2  -2  14      -2.38348732        -4284.675    -1.000
   4   3p3/2 -1/2  -2   4      -2.38288866        -1456.891    -0.312
   4   3p1/2 -1/2   1   5      -2.45902522        -7533.477     0.312
   4   3p3/2  1/2  -2   3      -2.38229931         1401.295     0.353
   4   3p1/2  1/2   1   3      -2.45961722         7589.488    -0.353
   4   3p3/2  3/2  -2   3      -2.38171884         4284.260     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.569
                                      (S)             2.581
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000212

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085257      -345275.139    -0.997
   5   1s1/2  1/2  -1   2    -109.41085423       345275.144     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831430       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831509        23350.209     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924564        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924587        -1182.317    -0.333
   5   2p1/2 -1/2   1   6      -4.01159917        -6010.472     0.333
   5   2p3/2  1/2  -2   3      -3.97924610         1182.359     0.333
   5   2p1/2  1/2   1   3      -4.01159894         6010.428    -0.333
   5   2p3/2  3/2  -2   2      -3.97924633         3547.015     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64715089     -1761353.784    -0.992
   6   1s1/2  1/2  -1   2    -355.64714773      1761353.798     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981175      -154128.734    -0.999
   6   2s1/2  1/2  -1   2     -38.15980229       154128.770     0.999
                                                      0.036    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244585       -25845.899    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244291        -8615.451    -0.333
   6   2p1/2 -1/2   1   5     -31.71542950       -45066.944     0.332
   6   2p3/2  1/2  -2   3     -31.29243998         8615.150     0.333
   6   2p1/2  1/2   1   3     -31.71543241        45067.239    -0.332
   6   2p3/2  3/2  -2   2     -31.29243705        25845.904     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108389       -21256.173    -1.000
   6   3s1/2  1/2  -1   3      -3.39105290        21256.194     1.000
                                                      0.021    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731814        -2974.430    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730713         -992.050    -0.333
   6   3p1/2 -1/2   1   5      -1.70555678        -5200.305     0.332
   6   3p3/2  1/2  -2   3      -1.65729612          990.908     0.334
   6   3p1/2  1/2   1   3      -1.70556774         5201.437    -0.334
   6   3p3/2  3/2  -2   3      -1.65728512         2974.439     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.071
                                      (S)             0.072
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000062

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466364     -2023733.587    -0.991
   7   1s1/2  1/2  -1   2    -392.05466172      2023733.582     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01055166      -180158.358    -0.998
   7   2s1/2  1/2  -1   3     -43.01065701       180157.767     0.998
                                                     -0.591     0.000

   7   2p3/2 -3/2  -2   9     -35.61455334       -30276.025    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458065       -10090.660    -0.333
   7   2p1/2 -1/2   1   5     -36.13489711       -53014.529     0.332
   7   2p3/2  1/2  -2   3     -35.61460796        10093.324     0.333
   7   2p1/2  1/2   1   3     -36.13487039        53011.968    -0.332
   7   2p3/2  3/2  -2   2     -35.61463528        30275.925     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95328279       -25413.832    -1.000
   7   3s1/2  1/2  -1   3      -3.95355276        25414.039     1.000
                                                      0.207    -0.000

   7   3p3/2 -3/2  -2  14      -2.03446141        -3605.515    -1.000
   7   3p3/2 -1/2  -2   3      -2.03454860        -1197.556    -0.337
   7   3p1/2 -1/2   1   5      -2.09619558        -6337.171     0.337
   7   3p3/2  1/2  -2   3      -2.03463603         1206.192     0.329
   7   3p1/2  1/2   1   3      -2.09610782         6328.483    -0.329
   7   3p3/2  3/2  -2   3      -2.03472372         3605.567     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.386
                                      (S)            -0.388
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000049

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21956249     -2312162.330    -0.990
   8   1s1/2  1/2  -1   2    -430.21957134      2312162.031     0.990
                                                     -0.299     0.000

   8   2s1/2 -1/2  -1   7     -48.06310525      -209115.423    -0.998
   8   2s1/2  1/2  -1   3     -48.06494132       209105.199     0.998
                                                    -10.224     0.000

   8   2p3/2 -3/2  -2   9     -40.11799498       -35187.691    -0.998
   8   2p3/2 -1/2  -2   3     -40.11847367       -11706.696    -0.335
   8   2p1/2 -1/2   1   5     -40.75254810       -61904.986     0.334
   8   2p3/2  1/2  -2   3     -40.11895307        11751.338     0.331
   8   2p1/2  1/2   1   3     -40.75207931        61862.098    -0.330
   8   2p3/2  3/2  -2   3     -40.11943318        35185.964     0.998
                                                      0.026     0.000

   8   3s1/2 -1/2  -1  11      -4.49986588       -29950.951    -1.000
   8   3s1/2  1/2  -1   3      -4.50417019        29955.410     1.000
                                                      4.458    -0.000

   8   3p3/2 -3/2  -2  14      -2.39224401        -4287.465    -1.000
   8   3p3/2 -1/2  -2   4      -2.39358830        -1368.754    -0.380
   8   3p1/2 -1/2   1   5      -2.47187117        -7629.408     0.380
   8   3p3/2  1/2  -2   4      -2.39498063         1500.351     0.283
   8   3p1/2  1/2   1   4      -2.47047242         7496.803    -0.283
   8   3p3/2  3/2  -2   3      -2.39642654         4288.473     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.038
                                      (S)            -6.064
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000408


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324750358
                  INT       -0.0324750358     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000459591
                  INT       -0.0000459591     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000011383
                  INT        0.0000011383     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240618548
                  INT       -0.0240618548     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001485179
                  INT       -0.0001485179     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000270958
                  INT       -0.0000270958     RAT   1.0000000000
 IT   3  charge   DNS        0.0010815413
                  INT        0.0010815413     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009236670
                  INT       -0.0009236670     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000176683
                  INT        0.0000176683     RAT   1.0000000000
 IT   4  charge   DNS        0.0152190096
                  INT        0.0152190096     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010130496
                  INT       -0.0010130496     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000025915
                  INT       -0.0000025915     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329304118
                  INT       -0.0329304118     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000529112
                  INT       -0.0000529112     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000441
                  INT       -0.0000000441     RAT   1.0000000001
 IT   6  charge   DNS       -0.0499934352
                  INT       -0.0499934352     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002344384
                  INT       -0.0002344384     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000047160
                  INT        0.0000047160     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436108737
                  INT       -0.0436108737     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000037594
                  INT       -0.0000037594     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000186172
                  INT       -0.0000186172     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277519117
                  INT       -0.0277519117     RAT   1.0000000000
 IT   8  spin     DNS        0.0015579731
                  INT        0.0015579731     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000966967
                  INT       -0.0000966967     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998512
 <SCF>:     TOTDOSEF    30.2888329718  TOTDOSEFX   30.2888329718

 <CHRDNS>:  TOTNOS       8.9999998512  DQ          -0.0000001488
 <CHRDNS>:  TOTDOS      30.2888329718  TOTDOSX     30.2888329718


 *******************************************************************************

 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    0.69920566


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0004  -0.0002  -0.00000  0.00000    -0.47 s      0.00
  p    1.5606   1.5347    0.0038  -0.0003   0.00014 -0.00000    -0.00 ns     0.00
  d    1.4773   0.3218    0.0077   0.0002  -0.00040 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0017   0.0002  -0.00009  0.00000   -0.00
 sum   3.5360   2.9680    0.0136  -0.0000  -0.00034 -0.00001    -0.47 v+c   -0.47
 E_band         1.28631861 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.66 s      0.27
  p    2.6622   0.6619   -0.0060  -0.0002   0.00004 -0.00001    -0.01 ns    -0.00
  d   17.3155   2.6044   -0.1783  -0.0028   0.00850 -0.00010    -0.01 cor    0.27
  f    0.3788   0.0666    0.0016   0.0002  -0.00007  0.00000   -0.00
 sum  20.5222   3.8965   -0.1826  -0.0029   0.00848 -0.00011    -0.69 v+c   -0.42
 E_band         2.21885497 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0003  -0.00000  0.00000    -1.39 s      1.31
  p    2.4760   0.7278   -0.0034  -0.0004   0.00007 -0.00001    -0.01 ns    -0.01
  d   17.7902   3.5920   -0.0938  -0.0133   0.00326  0.00019     0.10 cor    1.30
  f    0.3654   0.0633    0.0016   0.0002  -0.00007  0.00000   -0.00
 sum  20.7921   4.9896   -0.0954  -0.0138   0.00326  0.00019    -1.30 v+c   -0.00
 E_band         2.86839714 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0002  -0.0004  -0.00000  0.00000    -2.13 s      2.58
  p    2.4090   0.7692   -0.0021  -0.0006   0.00008 -0.00001    -0.00 ns    -0.01
  d   16.2504   4.5988    0.0650  -0.0257  -0.00558  0.00022     0.19 cor    2.57
  f    0.3523   0.0605    0.0015   0.0001  -0.00007  0.00000   -0.00
 sum  19.1718   6.0683    0.0647  -0.0265  -0.00557  0.00022    -1.94 v+c    0.63
 E_band         3.50216356 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0017   0.0001  -0.00000 -0.00000     0.33 s      0.01
  p    1.4920   1.5392    0.0041  -0.0001  -0.00007  0.00000     0.00 ns     0.00
  d    1.9190   0.3695   -0.0035  -0.0004   0.00028 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0006  -0.0001   0.00002 -0.00000    0.00
 sum   3.9890   3.0118    0.0017  -0.0006   0.00023  0.00000     0.34 v+c    0.35
 E_band         1.26496186 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0015  -0.0001  -0.00000  0.00000    -0.18 s      0.07
  p    2.0716   0.7246    0.0018  -0.0004  -0.00009  0.00000     0.01 ns    -0.00
  d   11.9306   2.5905    0.0637  -0.0007  -0.00288  0.00003     0.01 cor    0.07
  f    0.3698   0.0687   -0.0005  -0.0001   0.00002 -0.00000    0.00
 sum  14.5888   3.9358    0.0665  -0.0013  -0.00295  0.00003    -0.16 v+c   -0.09
 E_band         2.16197285 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0015   0.0000  -0.00000 -0.00000     0.19 s     -0.39
  p    1.9747   0.7830    0.0023  -0.0003  -0.00009  0.00000     0.00 ns     0.00
  d   16.7915   3.5852    0.1157   0.0042  -0.00373 -0.00012    -0.05 cor   -0.39
  f    0.3550   0.0657   -0.0005  -0.0001   0.00002 -0.00000    0.00
 sum  19.3403   5.0266    0.1190   0.0038  -0.00380 -0.00012     0.14 v+c   -0.24
 E_band         2.80458403 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0015   0.0006  -0.00000 -0.00000     3.47 s     -6.06
  p    1.9596   0.8148    0.0014   0.0006  -0.00008 -0.00000    -0.01 ns     0.03
  d   21.2754   4.6079    0.1431   0.0601   0.02029 -0.00084    -0.58 cor   -6.04
  f    0.3409   0.0627   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.8008   6.1069    0.1456   0.0611   0.02023 -0.00085     2.88 v+c   -3.15
 E_band         3.45567726 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2888   9.0000             0.0044           -0.00013
 E_band         4.88406617 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968042476934821     
 <SCF>:   QEL    21.896542839772064     
 <SCF>:   QEL    22.989640511762154     
 <SCF>:   QEL    24.068279054228700     
 <SCF>:   QEL    13.011772700113143     
 <SCF>:   QEL    21.935753713671055     
 <SCF>:   QEL    23.026560227508039     
 <SCF>:   QEL    24.106866197118251     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211416

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  2.2923D-06     B =  2.7117D-06
     rms-error for type  2:  V =  8.1041D-06     B =  2.7267D-05
     rms-error for type  3:  V =  4.4033D-06     B =  3.7299D-05
     rms-error for type  4:  V =  6.8460D-06     B =  1.6584D-05
     rms-error for type  5:  V =  3.8943D-06     B =  8.2635D-06
     rms-error for type  6:  V =  3.8090D-06     B =  4.0562D-06
     rms-error for type  7:  V =  4.0801D-06     B =  3.9264D-05
     rms-error for type  8:  V =  3.6879D-07     B =  8.8085D-05
     iter. 116     average:  V =  8.1041D-06     B =  8.8085D-05

     execution time for last iteration        13.735 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 116 ERR 0.810E-05 0.881E-04 EF  0.69921  0.00000 D  30.289 M   0.0044  -0.0001
     ETOT      -3090.30211416    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388229     2     2    core     -
          Al     1  13   2  s  1/2      -6.751620     2     4    core     -
          Al     1  13   2  p  1/2      -3.994706
          Al     1  13   2  p  3/2      -3.962382     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622566     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133210     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689056
          Ti     2  22   2  p  3/2     -31.266055     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686580
          Ti     2  22   3  p  3/2      -1.638477     6    18    core     -

          V      3  23   1  s  1/2    -392.031525     2     2    core     -
          V      3  23   2  s  1/2     -42.986889     2     4    core     -
          V      3  23   2  p  1/2     -36.111244
          V      3  23   2  p  3/2     -35.590952     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077477
          V      3  23   3  p  3/2      -2.016045     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204712     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050072     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738292
          Cr     4  24   2  p  3/2     -40.104699     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489614     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459312
          Cr     4  24   3  p  3/2      -2.382603     6    18    core     -

          Al     5  13   1  s  1/2    -109.410853     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011599
          Al     5  13   2  p  3/2      -3.979246     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715430
          Ti     6  22   2  p  3/2     -31.292441     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391068     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705562
          Ti     6  22   3  p  3/2      -1.657302     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010604     2     4    core     -
          V      7  23   2  p  1/2     -36.134883
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953418     2    12    core     -
          V      7  23   3  p  1/2      -2.096152
          V      7  23   3  p  3/2      -2.034593     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219566     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064024     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752314
          Cr     8  24   2  p  3/2     -40.118715     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502019     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471122
          Cr     8  24   3  p  3/2      -2.394336     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823222      -345271.650    -0.997
   1   1s1/2  1/2  -1   2    -109.38822677       345271.654     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162339       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75161732        23337.708     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238540        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238301        -1181.560    -0.333
   1   2p1/2 -1/2   1   5      -3.99470436        -6005.216     0.333
   1   2p3/2  1/2  -2   2      -3.96238062         1181.122     0.333
   1   2p1/2  1/2   1   3      -3.99470675         6005.654    -0.333
   1   2p3/2  3/2  -2   2      -3.96237823         3544.024     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    -355.62256709     -1761355.431    -0.992
   2   1s1/2  1/2  -1   2    -355.62256561      1761355.437     0.992
                                                      0.006    -0.000

   2   2s1/2 -1/2  -1   8     -38.13323930      -154129.651    -0.999
   2   2s1/2  1/2  -1   2     -38.13318091       154129.964     0.999
                                                      0.312    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607875       -25846.409    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606320        -8616.274    -0.333
   2   2p1/2 -1/2   1   5     -31.68904798       -45067.276     0.332
   2   2p3/2  1/2  -2   3     -31.26604766         8614.683     0.333
   2   2p1/2  1/2   1   3     -31.68906323        45068.814    -0.332
   2   2p3/2  3/2  -2   2     -31.26603212        25846.462     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37058304       -21222.689    -1.000
   2   3s1/2  1/2  -1   3      -3.37041381        21222.632     1.000
                                                     -0.058     0.000

   2   3p3/2 -3/2  -2  14      -1.63856040        -2966.701    -1.000
   2   3p3/2 -1/2  -2   4      -1.63850472         -991.798    -0.330
   2   3p1/2 -1/2   1   5      -1.68655207        -5184.769     0.330
   2   3p3/2  1/2  -2   3      -1.63844918          986.027     0.336
   2   3p1/2  1/2   1   3      -1.68660771         5190.554    -0.336
   2   3p3/2  3/2  -2   3      -1.63839376         2966.686     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.259
                                      (S)             0.261
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000120

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152579     -2023733.285    -0.991
   3   1s1/2  1/2  -1   2    -392.03152322      2023733.330     0.991
                                                      0.045    -0.000

   3   2s1/2 -1/2  -1   7     -42.98704996      -180157.076    -0.998
   3   2s1/2  1/2  -1   3     -42.98672747       180158.847     0.998
                                                      1.770    -0.000

   3   2p3/2 -3/2  -2   9     -35.59107923       -30275.952    -0.998
   3   2p3/2 -1/2  -2   3     -35.59099446       -10096.169    -0.332
   3   2p1/2 -1/2   1   5     -36.11120294       -53009.501     0.331
   3   2p3/2  1/2  -2   3     -35.59090972        10087.905     0.333
   3   2p1/2  1/2   1   3     -36.11128592        53017.461    -0.332
   3   2p3/2  3/2  -2   3     -35.59082501        30276.251     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93407879       -25388.942    -1.000
   3   3s1/2  1/2  -1   3      -3.93324054        25388.389     1.000
                                                     -0.552     0.000

   3   3p3/2 -3/2  -2  14      -2.01645509        -3599.446    -1.000
   3   3p3/2 -1/2  -2   4      -2.01617920        -1213.565    -0.321
   3   3p1/2 -1/2   1   5      -2.07734263        -6308.544     0.321
   3   3p3/2  1/2  -2   3      -2.01590579         1186.548     0.345
   3   3p1/2  1/2   1   3      -2.07761686         6335.687    -0.345
   3   3p3/2  3/2  -2   3      -2.01563478         3599.316     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.257
                                      (S)             1.264
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000246

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471547     -2312159.439    -0.990
   4   1s1/2  1/2  -1   2    -430.20470918      2312159.564     0.990
                                                      0.125    -0.000

   4   2s1/2 -1/2  -1   7     -48.05044329      -209107.009    -0.998
   4   2s1/2  1/2  -1   3     -48.04970154       209111.126     0.998
                                                      4.117    -0.000

   4   2p3/2 -3/2  -2   9     -40.10499014       -35186.167    -0.998
   4   2p3/2 -1/2  -2   3     -40.10479603       -11737.882    -0.332
   4   2p1/2 -1/2   1   5     -40.73819677       -61874.374     0.331
   4   2p3/2  1/2  -2   3     -40.10460205        11719.818     0.333
   4   2p1/2  1/2   1   3     -40.73838649        61891.732    -0.332
   4   2p3/2  3/2  -2   3     -40.10440818        35186.862     0.998
                                                     -0.010    -0.000

   4   3s1/2 -1/2  -1  11      -4.49048636       -29940.960    -1.000
   4   3s1/2  1/2  -1   3      -4.48874207        29939.193     1.000
                                                     -1.767     0.000

   4   3p3/2 -3/2  -2  14      -2.38345138        -4284.666    -1.000
   4   3p3/2 -1/2  -2   4      -2.38287753        -1455.681    -0.313
   4   3p1/2 -1/2   1   5      -2.45903673        -7534.696     0.313
   4   3p3/2  1/2  -2   3      -2.38231223         1402.355     0.353
   4   3p1/2  1/2   1   3      -2.45960458         7588.419    -0.352
   4   3p3/2  3/2  -2   3      -2.38175511         4284.268     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.464
                                      (S)             2.475
  *********************************************************


          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    -109.41085230      -345275.139    -0.997
   5   1s1/2  1/2  -1   2    -109.41085390       345275.143     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831437       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831514        23350.209     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924571        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924593        -1182.318    -0.333
   5   2p1/2 -1/2   1   6      -4.01159923        -6010.471     0.333
   5   2p3/2  1/2  -2   3      -3.97924616         1182.359     0.333
   5   2p1/2  1/2   1   3      -4.01159900         6010.429    -0.333
   5   2p3/2  3/2  -2   2      -3.97924638         3547.015     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.010
                                      (S)             0.010
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714981     -1761353.783    -0.992
   6   1s1/2  1/2  -1   2    -355.64714677      1761353.797     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981118      -154128.733    -0.999
   6   2s1/2  1/2  -1   2     -38.15980195       154128.768     0.999
                                                      0.036    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244522       -25845.898    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244236        -8615.447    -0.333
   6   2p1/2 -1/2   1   5     -31.71542902       -45066.947     0.332
   6   2p3/2  1/2  -2   3     -31.29243950         8615.154     0.333
   6   2p1/2  1/2   1   3     -31.71543185        45067.235    -0.332
   6   2p3/2  3/2  -2   2     -31.29243665        25845.904     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108359       -21256.173    -1.000
   6   3s1/2  1/2  -1   3      -3.39105338        21256.193     1.000
                                                      0.021    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731781        -2974.430    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730709         -992.035    -0.333
   6   3p1/2 -1/2   1   5      -1.70555703        -5200.320     0.332
   6   3p3/2  1/2  -2   3      -1.65729637          990.923     0.334
   6   3p1/2  1/2   1   3      -1.70556770         5201.422    -0.334
   6   3p3/2  3/2  -2   3      -1.65728565         2974.439     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.069
                                      (S)             0.070
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000060

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466263     -2023733.586    -0.991
   7   1s1/2  1/2  -1   2    -392.05466077      2023733.581     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01055378      -180158.343    -0.998
   7   2s1/2  1/2  -1   3     -43.01065414       180157.780     0.998
                                                     -0.563     0.000

   7   2p3/2 -3/2  -2   9     -35.61455484       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458085       -10090.723    -0.333
   7   2p1/2 -1/2   1   5     -36.13489603       -53014.468     0.332
   7   2p3/2  1/2  -2   3     -35.61460687        10093.260     0.333
   7   2p1/2  1/2   1   3     -36.13487058        53012.028    -0.332
   7   2p3/2  3/2  -2   2     -35.61463289        30275.927     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95328937       -25413.837    -1.000
   7   3s1/2  1/2  -1   3      -3.95354654        25414.034     1.000
                                                      0.198    -0.000

   7   3p3/2 -3/2  -2  14      -2.03446783        -3605.516    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455088        -1197.758    -0.337
   7   3p1/2 -1/2   1   5      -2.09619366        -6336.967     0.337
   7   3p3/2  1/2  -2   3      -2.03463417         1205.984     0.330
   7   3p1/2  1/2   1   3      -2.09611007         6328.691    -0.329
   7   3p3/2  3/2  -2   3      -2.03471768         3605.566     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.368
                                      (S)            -0.370
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000047

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21956201     -2312162.321    -0.990
   8   1s1/2  1/2  -1   2    -430.21957052      2312162.034     0.990
                                                     -0.287     0.000

   8   2s1/2 -1/2  -1   7     -48.06314152      -209115.223    -0.998
   8   2s1/2  1/2  -1   3     -48.06490717       209105.392     0.998
                                                     -9.832     0.000

   8   2p3/2 -3/2  -2   9     -40.11802343       -35187.657    -0.998
   8   2p3/2 -1/2  -2   3     -40.11848379       -11707.547    -0.335
   8   2p1/2 -1/2   1   5     -40.75253991       -61904.168     0.334
   8   2p3/2  1/2  -2   3     -40.11894480        11750.476     0.331
   8   2p1/2  1/2   1   3     -40.75208910        61862.925    -0.330
   8   2p3/2  3/2  -2   3     -40.11940647        35185.997     0.998
                                                      0.025     0.000

   8   3s1/2 -1/2  -1  11      -4.49994951       -29951.041    -1.000
   8   3s1/2  1/2  -1   3      -4.50408881        29955.328     1.000
                                                      4.287    -0.000

   8   3p3/2 -3/2  -2  14      -2.39232517        -4287.485    -1.000
   8   3p3/2 -1/2  -2   4      -2.39361973        -1370.890    -0.379
   8   3p1/2 -1/2   1   5      -2.47184162        -7627.255     0.378
   8   3p3/2  1/2  -2   4      -2.39495883         1497.431     0.285
   8   3p1/2  1/2   1   4      -2.47049635         7499.745    -0.285
   8   3p3/2  3/2  -2   3      -2.39634739         4288.455     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.807
                                      (S)            -5.832
  *********************************************************


          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       -0.0324751619
                  INT       -0.0324751619     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000442041
                  INT       -0.0000442041     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000010938
                  INT        0.0000010938     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240606338
                  INT       -0.0240606338     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001429173
                  INT       -0.0001429173     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000260587
                  INT       -0.0000260587     RAT   1.0000000000
 IT   3  charge   DNS        0.0010819129
                  INT        0.0010819129     RAT   1.0000000000
 IT   3  spin     DNS       -0.0008883184
                  INT       -0.0008883184     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000169943
                  INT        0.0000169943     RAT   1.0000000000
 IT   4  charge   DNS        0.0152194424
                  INT        0.0152194424     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009736184
                  INT       -0.0009736184     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000024609
                  INT       -0.0000024609     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329304086
                  INT       -0.0329304086     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000508890
                  INT       -0.0000508890     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000455
                  INT       -0.0000000455     RAT   0.9999999973
 IT   6  charge   DNS       -0.0499934518
                  INT       -0.0499934518     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002255629
                  INT       -0.0002255629     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000045269
                  INT        0.0000045269     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436113111
                  INT       -0.0436113111     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000043224
                  INT       -0.0000043224     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000178645
                  INT       -0.0000178645     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277539818
                  INT       -0.0277539818     RAT   1.0000000000
 IT   8  spin     DNS        0.0014978053
                  INT        0.0014978053     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000929772
                  INT       -0.0000929772     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000031444
 <SCF>:     TOTDOSEF    30.2887376785  TOTDOSEFX   30.2887376785

 <CHRDNS>:  TOTNOS       9.0000031444  DQ           0.0000031444
 <CHRDNS>:  TOTDOS      30.2887376785  TOTDOSX     30.2887376785


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000314 els.
 E_F CORRECTION     -0.00000010
 NEW FERMI ENERGY    0.69920555


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0003  -0.0001  -0.00000  0.00000    -0.45 s      0.00
  p    1.5606   1.5347    0.0037  -0.0003   0.00014 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0074   0.0002  -0.00038 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0016   0.0002  -0.00009  0.00000   -0.00
 sum   3.5360   2.9680    0.0131  -0.0000  -0.00033 -0.00000    -0.45 v+c   -0.45
 E_band         1.28631812 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.64 s      0.26
  p    2.6621   0.6619   -0.0058  -0.0001   0.00004 -0.00001    -0.01 ns    -0.00
  d   17.3154   2.6044   -0.1714  -0.0027   0.00818 -0.00010    -0.01 cor    0.26
  f    0.3788   0.0666    0.0015   0.0002  -0.00006  0.00000   -0.00
 sum  20.5220   3.8965   -0.1755  -0.0028   0.00816 -0.00010    -0.66 v+c   -0.41
 E_band         2.21885591 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0002  -0.00000  0.00000    -1.34 s      1.26
  p    2.4759   0.7278   -0.0032  -0.0004   0.00007 -0.00001    -0.01 ns    -0.01
  d   17.7900   3.5920   -0.0900  -0.0128   0.00313  0.00018     0.09 cor    1.26
  f    0.3654   0.0633    0.0015   0.0001  -0.00007  0.00000   -0.00
 sum  20.7919   4.9896   -0.0915  -0.0133   0.00313  0.00018    -1.26 v+c    0.00
 E_band         2.86839722 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0002  -0.0004  -0.00000  0.00000    -2.05 s      2.48
  p    2.4090   0.7692   -0.0021  -0.0005   0.00008 -0.00001    -0.00 ns    -0.01
  d   16.2504   4.5988    0.0624  -0.0247  -0.00535  0.00022     0.18 cor    2.46
  f    0.3523   0.0605    0.0015   0.0001  -0.00007  0.00000   -0.00
 sum  19.1717   6.0683    0.0620  -0.0254  -0.00533  0.00021    -1.87 v+c    0.60
 E_band         3.50216451 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0016   0.0001  -0.00000 -0.00000     0.32 s      0.01
  p    1.4920   1.5392    0.0040  -0.0001  -0.00007  0.00000     0.00 ns     0.00
  d    1.9190   0.3695   -0.0034  -0.0004   0.00027 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0005  -0.0001   0.00002 -0.00000    0.00
 sum   3.9890   3.0118    0.0017  -0.0005   0.00022  0.00000     0.32 v+c    0.34
 E_band         1.26496157 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0014  -0.0000  -0.00000  0.00000    -0.17 s      0.07
  p    2.0716   0.7246    0.0017  -0.0004  -0.00009  0.00000     0.01 ns    -0.00
  d   11.9305   2.5905    0.0612  -0.0007  -0.00276  0.00003     0.01 cor    0.07
  f    0.3698   0.0687   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  14.5887   3.9358    0.0639  -0.0012  -0.00283  0.00003    -0.16 v+c   -0.09
 E_band         2.16197259 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0014   0.0000  -0.00000 -0.00000     0.18 s     -0.37
  p    1.9746   0.7830    0.0022  -0.0003  -0.00009  0.00000     0.00 ns     0.00
  d   16.7914   3.5852    0.1111   0.0040  -0.00358 -0.00012    -0.05 cor   -0.37
  f    0.3550   0.0657   -0.0005  -0.0001   0.00002 -0.00000    0.00
 sum  19.3401   5.0266    0.1143   0.0037  -0.00365 -0.00012     0.14 v+c   -0.23
 E_band         2.80458324 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0014   0.0006  -0.00000 -0.00000     3.34 s     -5.83
  p    1.9596   0.8148    0.0014   0.0006  -0.00007 -0.00000    -0.01 ns     0.03
  d   21.2758   4.6079    0.1376   0.0577   0.01951 -0.00081    -0.55 cor   -5.81
  f    0.3409   0.0627   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.8012   6.1069    0.1400   0.0588   0.01946 -0.00081     2.77 v+c   -3.03
 E_band         3.45567803 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2887   9.0000             0.0042           -0.00013
 E_band         4.88406615 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968042267652791     
 <SCF>:   QEL    21.896544296144608     
 <SCF>:   QEL    22.989641292685736     
 <SCF>:   QEL    24.068280238447425     
 <SCF>:   QEL    13.011772727849637     
 <SCF>:   QEL    21.935754122902036     
 <SCF>:   QEL    23.026560358194686     
 <SCF>:   QEL    24.106863011587919     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10686   0.10686  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211416

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  5.5098D-06     B =  2.2297D-06
     rms-error for type  2:  V =  1.7814D-05     B =  2.6643D-05
     rms-error for type  3:  V =  6.7631D-06     B =  3.9275D-05
     rms-error for type  4:  V =  1.3277D-06     B =  1.2836D-05
     rms-error for type  5:  V =  1.2809D-05     B =  7.9796D-06
     rms-error for type  6:  V =  1.7650D-05     B =  4.6974D-06
     rms-error for type  7:  V =  7.0307D-06     B =  4.0014D-05
     rms-error for type  8:  V =  4.6626D-05     B =  8.6870D-05
     iter. 117     average:  V =  4.6626D-05     B =  8.6870D-05

     execution time for last iteration        13.719 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 117 ERR 0.466E-04 0.869E-04 EF  0.69921 -0.00000 D  30.289 M   0.0042  -0.0001
     ETOT      -3090.30211416    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388229     2     2    core     -
          Al     1  13   2  s  1/2      -6.751620     2     4    core     -
          Al     1  13   2  p  1/2      -3.994706
          Al     1  13   2  p  3/2      -3.962382     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622566     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133210     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689056
          Ti     2  22   2  p  3/2     -31.266055     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686580
          Ti     2  22   3  p  3/2      -1.638477     6    18    core     -

          V      3  23   1  s  1/2    -392.031524     2     2    core     -
          V      3  23   2  s  1/2     -42.986889     2     4    core     -
          V      3  23   2  p  1/2     -36.111244
          V      3  23   2  p  3/2     -35.590952     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077477
          V      3  23   3  p  3/2      -2.016045     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204712     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050072     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738291
          Cr     4  24   2  p  3/2     -40.104699     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489614     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459312
          Cr     4  24   3  p  3/2      -2.382603     6    18    core     -

          Al     5  13   1  s  1/2    -109.410853     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011599
          Al     5  13   2  p  3/2      -3.979246     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715430
          Ti     6  22   2  p  3/2     -31.292441     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391068     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705562
          Ti     6  22   3  p  3/2      -1.657302     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010604     2     4    core     -
          V      7  23   2  p  1/2     -36.134883
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953418     2    12    core     -
          V      7  23   3  p  1/2      -2.096152
          V      7  23   3  p  3/2      -2.034593     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219566     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064024     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752314
          Cr     8  24   2  p  3/2     -40.118715     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502019     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471122
          Cr     8  24   3  p  3/2      -2.394336     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823221      -345271.650    -0.997
   1   1s1/2  1/2  -1   2    -109.38822677       345271.654     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162341       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75161735        23337.708     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238541        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238302        -1181.560    -0.333
   1   2p1/2 -1/2   1   5      -3.99470438        -6005.216     0.333
   1   2p3/2  1/2  -2   2      -3.96238064         1181.123     0.333
   1   2p1/2  1/2   1   3      -3.99470676         6005.653    -0.333
   1   2p3/2  3/2  -2   2      -3.96237825         3544.024     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    -355.62256688     -1761355.431    -0.992
   2   1s1/2  1/2  -1   2    -355.62256540      1761355.437     0.992
                                                      0.006    -0.000

   2   2s1/2 -1/2  -1   8     -38.13323916      -154129.651    -0.999
   2   2s1/2  1/2  -1   2     -38.13318090       154129.963     0.999
                                                      0.312    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607861       -25846.409    -0.998
   2   2p3/2 -1/2  -2   3     -31.26606310        -8616.272    -0.333
   2   2p1/2 -1/2   1   5     -31.68904791       -45067.278     0.332
   2   2p3/2  1/2  -2   3     -31.26604759         8614.685     0.333
   2   2p1/2  1/2   1   3     -31.68906312        45068.812    -0.332
   2   2p3/2  3/2  -2   2     -31.26603208        25846.462     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37058284       -21222.689    -1.000
   2   3s1/2  1/2  -1   3      -3.37041400        21222.632     1.000
                                                     -0.058     0.000

   2   3p3/2 -3/2  -2  14      -1.63856020        -2966.701    -1.000
   2   3p3/2 -1/2  -2   4      -1.63850465         -991.791    -0.330
   2   3p1/2 -1/2   1   5      -1.68655212        -5184.776     0.330
   2   3p3/2  1/2  -2   3      -1.63844923          986.033     0.336
   2   3p1/2  1/2   1   3      -1.68660764         5190.548    -0.336
   2   3p3/2  3/2  -2   3      -1.63839394         2966.686     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.258
                                      (S)             0.260
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000120

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152557     -2023733.284    -0.991
   3   1s1/2  1/2  -1   2    -392.03152300      2023733.330     0.991
                                                      0.045    -0.000

   3   2s1/2 -1/2  -1   7     -42.98704954      -180157.078    -0.998
   3   2s1/2  1/2  -1   3     -42.98672773       180158.845     0.998
                                                      1.766    -0.000

   3   2p3/2 -3/2  -2   9     -35.59107886       -30275.952    -0.998
   3   2p3/2 -1/2  -2   3     -35.59099428       -10096.160    -0.332
   3   2p1/2 -1/2   1   5     -36.11120294       -53009.509     0.331
   3   2p3/2  1/2  -2   3     -35.59090972        10087.913     0.333
   3   2p1/2  1/2   1   3     -36.11128574        53017.453    -0.332
   3   2p3/2  3/2  -2   3     -35.59082519        30276.251     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93407791       -25388.941    -1.000
   3   3s1/2  1/2  -1   3      -3.93324144        25388.390     1.000
                                                     -0.551     0.000

   3   3p3/2 -3/2  -2  14      -2.01645422        -3599.445    -1.000
   3   3p3/2 -1/2  -2   4      -2.01617893        -1213.535    -0.321
   3   3p1/2 -1/2   1   5      -2.07734291        -6308.574     0.321
   3   3p3/2  1/2  -2   3      -2.01590609         1186.576     0.345
   3   3p1/2  1/2   1   3      -2.07761656         6335.659    -0.345
   3   3p3/2  3/2  -2   3      -2.01563566         3599.316     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.254
                                      (S)             1.261
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000245

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471512     -2312159.438    -0.990
   4   1s1/2  1/2  -1   2    -430.20470884      2312159.563     0.990
                                                      0.125    -0.000

   4   2s1/2 -1/2  -1   7     -48.05044233      -209107.013    -0.998
   4   2s1/2  1/2  -1   3     -48.04970226       209111.121     0.998
                                                      4.108    -0.000

   4   2p3/2 -3/2  -2   9     -40.10498933       -35186.168    -0.998
   4   2p3/2 -1/2  -2   3     -40.10479567       -11737.862    -0.332
   4   2p1/2 -1/2   1   5     -40.73819683       -61874.393     0.331
   4   2p3/2  1/2  -2   3     -40.10460212        11719.839     0.333
   4   2p1/2  1/2   1   3     -40.73838612        61891.712    -0.332
   4   2p3/2  3/2  -2   3     -40.10440869        35186.861     0.998
                                                     -0.010    -0.000

   4   3s1/2 -1/2  -1  11      -4.49048439       -29940.958    -1.000
   4   3s1/2  1/2  -1   3      -4.48874406        29939.195     1.000
                                                     -1.763     0.000

   4   3p3/2 -3/2  -2  14      -2.38344947        -4284.666    -1.000
   4   3p3/2 -1/2  -2   4      -2.38287693        -1455.616    -0.313
   4   3p1/2 -1/2   1   5      -2.45903734        -7534.761     0.313
   4   3p3/2  1/2  -2   3      -2.38231291         1402.412     0.353
   4   3p1/2  1/2   1   3      -2.45960390         7588.362    -0.352
   4   3p3/2  3/2  -2   3      -2.38175704         4284.268     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.458
                                      (S)             2.470
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000203

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085231      -345275.139    -0.997
   5   1s1/2  1/2  -1   2    -109.41085391       345275.143     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831438       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831515        23350.209     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924572        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924594        -1182.318    -0.333
   5   2p1/2 -1/2   1   6      -4.01159924        -6010.471     0.333
   5   2p3/2  1/2  -2   3      -3.97924617         1182.359     0.333
   5   2p1/2  1/2   1   3      -4.01159901         6010.429    -0.333
   5   2p3/2  3/2  -2   2      -3.97924639         3547.015     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.010
                                      (S)             0.010
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714972     -1761353.783    -0.992
   6   1s1/2  1/2  -1   2    -355.64714669      1761353.797     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981116      -154128.733    -0.999
   6   2s1/2  1/2  -1   2     -38.15980194       154128.768     0.999
                                                      0.036    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244519       -25845.898    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244233        -8615.447    -0.333
   6   2p1/2 -1/2   1   5     -31.71542900       -45066.948     0.332
   6   2p3/2  1/2  -2   3     -31.29243948         8615.154     0.333
   6   2p1/2  1/2   1   3     -31.71543183        45067.234    -0.332
   6   2p3/2  3/2  -2   2     -31.29243663        25845.904     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108358       -21256.173    -1.000
   6   3s1/2  1/2  -1   3      -3.39105341        21256.193     1.000
                                                      0.020    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731780        -2974.430    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730709         -992.034    -0.333
   6   3p1/2 -1/2   1   5      -1.70555704        -5200.321     0.332
   6   3p3/2  1/2  -2   3      -1.65729638          990.924     0.334
   6   3p1/2  1/2   1   3      -1.70556771         5201.422    -0.334
   6   3p3/2  3/2  -2   3      -1.65728568         2974.439     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.069
                                      (S)             0.070
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000060

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466251     -2023733.585    -0.991
   7   1s1/2  1/2  -1   2    -392.05466066      2023733.581     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01055387      -180158.342    -0.998
   7   2s1/2  1/2  -1   3     -43.01065399       180157.780     0.998
                                                     -0.562     0.000

   7   2p3/2 -3/2  -2   9     -35.61455490       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458085       -10090.726    -0.333
   7   2p1/2 -1/2   1   5     -36.13489596       -53014.465     0.332
   7   2p3/2  1/2  -2   3     -35.61460680        10093.257     0.333
   7   2p1/2  1/2   1   3     -36.13487057        53012.031    -0.332
   7   2p3/2  3/2  -2   2     -35.61463276        30275.927     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95328970       -25413.837    -1.000
   7   3s1/2  1/2  -1   3      -3.95354624        25414.034     1.000
                                                      0.197    -0.000

   7   3p3/2 -3/2  -2  14      -2.03446814        -3605.516    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455100        -1197.768    -0.337
   7   3p1/2 -1/2   1   5      -2.09619357        -6336.957     0.337
   7   3p3/2  1/2  -2   3      -2.03463408         1205.974     0.330
   7   3p1/2  1/2   1   3      -2.09611018         6328.702    -0.329
   7   3p3/2  3/2  -2   3      -2.03471739         3605.566     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.367
                                      (S)            -0.369
  *********************************************************


          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    -430.21956175     -2312162.321    -0.990
   8   1s1/2  1/2  -1   2    -430.21957024      2312162.034     0.990
                                                     -0.287     0.000

   8   2s1/2 -1/2  -1   7     -48.06314340      -209115.212    -0.998
   8   2s1/2  1/2  -1   3     -48.06490521       209105.402     0.998
                                                     -9.810     0.000

   8   2p3/2 -3/2  -2   9     -40.11802487       -35187.655    -0.998
   8   2p3/2 -1/2  -2   3     -40.11848423       -11707.593    -0.335
   8   2p1/2 -1/2   1   5     -40.75253935       -61904.124     0.333
   8   2p3/2  1/2  -2   3     -40.11894424        11750.429     0.331
   8   2p1/2  1/2   1   3     -40.75208952        61862.970    -0.330
   8   2p3/2  3/2  -2   3     -40.11940490        35185.998     0.998
                                                      0.025     0.000

   8   3s1/2 -1/2  -1  11      -4.49995407       -29951.046    -1.000
   8   3s1/2  1/2  -1   3      -4.50408437        29955.323     1.000
                                                      4.277    -0.000

   8   3p3/2 -3/2  -2  14      -2.39232960        -4287.486    -1.000
   8   3p3/2 -1/2  -2   4      -2.39362145        -1371.007    -0.378
   8   3p1/2 -1/2   1   5      -2.47184001        -7627.137     0.378
   8   3p3/2  1/2  -2   4      -2.39495764         1497.272     0.285
   8   3p1/2  1/2   1   4      -2.47049766         7499.905    -0.285
   8   3p3/2  3/2  -2   3      -2.39634307         4288.454     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.794
                                      (S)            -5.820
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000391


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324751464
                  INT       -0.0324751464     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000441086
                  INT       -0.0000441086     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000010914
                  INT        0.0000010914     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240606996
                  INT       -0.0240606996     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001426012
                  INT       -0.0001426012     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000260027
                  INT       -0.0000260027     RAT   1.0000000000
 IT   3  charge   DNS        0.0010818930
                  INT        0.0010818930     RAT   1.0000000000
 IT   3  spin     DNS       -0.0008863842
                  INT       -0.0008863842     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000169571
                  INT        0.0000169571     RAT   1.0000000000
 IT   4  charge   DNS        0.0152195227
                  INT        0.0152195227     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009714818
                  INT       -0.0009714818     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000024546
                  INT       -0.0000024546     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303985
                  INT       -0.0329303985     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000507784
                  INT       -0.0000507784     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000455
                  INT       -0.0000000455     RAT   0.9999999987
 IT   6  charge   DNS       -0.0499934298
                  INT       -0.0499934298     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002250775
                  INT       -0.0002250775     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000045168
                  INT        0.0000045168     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436112792
                  INT       -0.0436112792     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000043365
                  INT       -0.0000043365     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000178245
                  INT       -0.0000178245     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277540054
                  INT       -0.0277540054     RAT   1.0000000000
 IT   8  spin     DNS        0.0014945279
                  INT        0.0014945279     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000927746
                  INT       -0.0000927746     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002871
 <SCF>:     TOTDOSEF    30.2887685759  TOTDOSEFX   30.2887685759

 <CHRDNS>:  TOTNOS       9.0000002871  DQ           0.0000002871
 <CHRDNS>:  TOTDOS      30.2887685759  TOTDOSX     30.2887685759


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000029 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69920554


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0003  -0.0001  -0.00000  0.00000    -0.45 s      0.00
  p    1.5606   1.5347    0.0037  -0.0003   0.00014 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0074   0.0002  -0.00038 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0016   0.0002  -0.00009  0.00000   -0.00
 sum   3.5360   2.9680    0.0130  -0.0000  -0.00033 -0.00000    -0.45 v+c   -0.45
 E_band         1.28631809 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.64 s      0.26
  p    2.6621   0.6619   -0.0058  -0.0001   0.00004 -0.00001    -0.01 ns    -0.00
  d   17.3154   2.6044   -0.1710  -0.0026   0.00816 -0.00010    -0.01 cor    0.26
  f    0.3788   0.0666    0.0015   0.0002  -0.00006  0.00000   -0.00
 sum  20.5220   3.8965   -0.1751  -0.0028   0.00814 -0.00010    -0.66 v+c   -0.40
 E_band         2.21885585 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0002  -0.00000  0.00000    -1.34 s      1.26
  p    2.4759   0.7278   -0.0032  -0.0004   0.00007 -0.00001    -0.01 ns    -0.01
  d   17.7901   3.5920   -0.0898  -0.0128   0.00312  0.00018     0.09 cor    1.25
  f    0.3654   0.0633    0.0015   0.0001  -0.00007  0.00000   -0.00
 sum  20.7920   4.9896   -0.0913  -0.0132   0.00313  0.00018    -1.25 v+c    0.00
 E_band         2.86839715 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0002  -0.0004  -0.00000  0.00000    -2.04 s      2.47
  p    2.4090   0.7692   -0.0020  -0.0005   0.00008 -0.00001    -0.00 ns    -0.01
  d   16.2504   4.5988    0.0622  -0.0246  -0.00533  0.00022     0.18 cor    2.46
  f    0.3523   0.0605    0.0015   0.0001  -0.00007  0.00000   -0.00
 sum  19.1717   6.0683    0.0619  -0.0254  -0.00532  0.00021    -1.86 v+c    0.60
 E_band         3.50216451 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0016   0.0001  -0.00000 -0.00000     0.32 s      0.01
  p    1.4920   1.5392    0.0040  -0.0001  -0.00007  0.00000     0.00 ns     0.00
  d    1.9190   0.3695   -0.0034  -0.0004   0.00027 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0005  -0.0001   0.00002 -0.00000    0.00
 sum   3.9890   3.0118    0.0017  -0.0005   0.00022  0.00000     0.32 v+c    0.33
 E_band         1.26496154 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0014  -0.0000  -0.00000  0.00000    -0.17 s      0.07
  p    2.0716   0.7246    0.0017  -0.0004  -0.00009  0.00000     0.01 ns    -0.00
  d   11.9305   2.5905    0.0611  -0.0007  -0.00276  0.00003     0.01 cor    0.07
  f    0.3698   0.0687   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  14.5887   3.9358    0.0638  -0.0012  -0.00282  0.00003    -0.16 v+c   -0.09
 E_band         2.16197254 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0014   0.0000  -0.00000 -0.00000     0.18 s     -0.37
  p    1.9746   0.7830    0.0022  -0.0003  -0.00009  0.00000     0.00 ns     0.00
  d   16.7914   3.5852    0.1109   0.0040  -0.00357 -0.00012    -0.05 cor   -0.37
  f    0.3550   0.0657   -0.0005  -0.0001   0.00002 -0.00000    0.00
 sum  19.3401   5.0266    0.1140   0.0036  -0.00364 -0.00012     0.14 v+c   -0.23
 E_band         2.80458318 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0014   0.0006  -0.00000 -0.00000     3.33 s     -5.82
  p    1.9596   0.8148    0.0014   0.0006  -0.00007 -0.00000    -0.01 ns     0.03
  d   21.2758   4.6079    0.1373   0.0576   0.01947 -0.00081    -0.55 cor   -5.79
  f    0.3409   0.0627   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  23.8012   6.1069    0.1397   0.0587   0.01942 -0.00081     2.77 v+c   -3.03
 E_band         3.45567823 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2888   9.0000             0.0042           -0.00013
 E_band         4.88406612 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968042265429084     
 <SCF>:   QEL    21.896544212637913     
 <SCF>:   QEL    22.989641250941759     
 <SCF>:   QEL    24.068280255334248     
 <SCF>:   QEL    13.011772704195185     
 <SCF>:   QEL    21.935754086649457     
 <SCF>:   QEL    23.026560339144368     
 <SCF>:   QEL    24.106863163164402     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10686   0.10686  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211416

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  5.2304D-06     B =  2.2163D-06
     rms-error for type  2:  V =  1.6845D-05     B =  2.6544D-05
     rms-error for type  3:  V =  6.4179D-06     B =  3.9279D-05
     rms-error for type  4:  V =  1.1998D-06     B =  1.2706D-05
     rms-error for type  5:  V =  1.2514D-05     B =  7.9503D-06
     rms-error for type  6:  V =  1.7195D-05     B =  4.7181D-06
     rms-error for type  7:  V =  6.8369D-06     B =  3.9968D-05
     rms-error for type  8:  V =  4.5378D-05     B =  8.6753D-05
     iter. 118     average:  V =  4.5378D-05     B =  8.6753D-05

     execution time for last iteration        13.843 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 118 ERR 0.454E-04 0.868E-04 EF  0.69921 -0.00000 D  30.289 M   0.0042  -0.0001
     ETOT      -3090.30211416    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388229     2     2    core     -
          Al     1  13   2  s  1/2      -6.751621     2     4    core     -
          Al     1  13   2  p  1/2      -3.994706
          Al     1  13   2  p  3/2      -3.962382     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622556     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133206     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689051
          Ti     2  22   2  p  3/2     -31.266051     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686580
          Ti     2  22   3  p  3/2      -1.638477     6    18    core     -

          V      3  23   1  s  1/2    -392.031514     2     2    core     -
          V      3  23   2  s  1/2     -42.986885     2     4    core     -
          V      3  23   2  p  1/2     -36.111240
          V      3  23   2  p  3/2     -35.590948     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016045     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204696     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050067     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738284
          Cr     4  24   2  p  3/2     -40.104692     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489615     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459313
          Cr     4  24   3  p  3/2      -2.382604     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647144     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159806     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715429
          Ti     6  22   2  p  3/2     -31.292440     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391069     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657302     6    18    core     -

          V      7  23   1  s  1/2    -392.054657     2     2    core     -
          V      7  23   2  s  1/2     -43.010603     2     4    core     -
          V      7  23   2  p  1/2     -36.134882
          V      7  23   2  p  3/2     -35.614592     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096152
          V      7  23   3  p  3/2      -2.034593     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219554     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064023     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752311
          Cr     8  24   2  p  3/2     -40.118712     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502022     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471124
          Cr     8  24   3  p  3/2      -2.394339     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823141      -345271.649    -0.997
   1   1s1/2  1/2  -1   2    -109.38822651       345271.653     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162385       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75161839        23337.707     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238572        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238357        -1181.539    -0.333
   1   2p1/2 -1/2   1   5      -3.99470515        -6005.237     0.333
   1   2p3/2  1/2  -2   2      -3.96238141         1181.144     0.333
   1   2p1/2  1/2   1   3      -3.99470730         6005.631    -0.333
   1   2p3/2  3/2  -2   2      -3.96237926         3544.024     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    -355.62255645     -1761355.422    -0.992
   2   1s1/2  1/2  -1   2    -355.62255507      1761355.428     0.992
                                                      0.006    -0.000

   2   2s1/2 -1/2  -1   8     -38.13323232      -154129.656    -0.999
   2   2s1/2  1/2  -1   2     -38.13318004       154129.935     0.999
                                                      0.279    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607168       -25846.409    -0.998
   2   2p3/2 -1/2  -2   4     -31.26605775        -8616.190    -0.333
   2   2p1/2 -1/2   1   5     -31.68904408       -45067.352     0.332
   2   2p3/2  1/2  -2   3     -31.26604383         8614.765     0.333
   2   2p1/2  1/2   1   3     -31.68905774        45068.729    -0.332
   2   2p3/2  3/2  -2   2     -31.26602991        25846.456     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37057394       -21222.684    -1.000
   2   3s1/2  1/2  -1   3      -3.37042246        21222.632     1.000
                                                     -0.052     0.000

   2   3p3/2 -3/2  -2  14      -1.63855144        -2966.700    -1.000
   2   3p3/2 -1/2  -2   4      -1.63850162         -991.492    -0.330
   2   3p1/2 -1/2   1   5      -1.68655473        -5185.075     0.330
   2   3p3/2  1/2  -2   3      -1.63845190          986.326     0.336
   2   3p1/2  1/2   1   3      -1.68660455         5190.253    -0.336
   2   3p3/2  3/2  -2   3      -1.63840228         2966.686     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.232
                                      (S)             0.234
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000108

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151494     -2023733.277    -0.991
   3   1s1/2  1/2  -1   2    -392.03151260      2023733.318     0.991
                                                      0.041    -0.000

   3   2s1/2 -1/2  -1   7     -42.98703113      -180157.146    -0.998
   3   2s1/2  1/2  -1   3     -42.98673891       180158.750     0.998
                                                      1.604    -0.000

   3   2p3/2 -3/2  -2   9     -35.59106282       -30275.962    -0.998
   3   2p3/2 -1/2  -2   3     -35.59098601       -10095.779    -0.332
   3   2p1/2 -1/2   1   5     -36.11120230       -53009.869     0.331
   3   2p3/2  1/2  -2   3     -35.59090923        10088.291     0.333
   3   2p1/2  1/2   1   3     -36.11127749        53017.083    -0.332
   3   2p3/2  3/2  -2   3     -35.59083247        30276.234     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.93403986       -25388.913    -1.000
   3   3s1/2  1/2  -1   3      -3.93328028        25388.413     1.000
                                                     -0.500     0.000

   3   3p3/2 -3/2  -2  14      -2.01641699        -3599.439    -1.000
   3   3p3/2 -1/2  -2   4      -2.01616721        -1212.250    -0.322
   3   3p1/2 -1/2   1   5      -2.07735544        -6309.864     0.322
   3   3p3/2  1/2  -2   3      -2.01591945         1187.769     0.344
   3   3p1/2  1/2   1   3      -2.07760394         6334.459    -0.344
   3   3p3/2  3/2  -2   3      -2.01567367         3599.321     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.139
                                      (S)             1.145
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000223

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20469872     -2312159.429    -0.990
   4   1s1/2  1/2  -1   2    -430.20469302      2312159.542     0.990
                                                      0.113    -0.000

   4   2s1/2 -1/2  -1   7     -48.05040059      -209107.192    -0.998
   4   2s1/2  1/2  -1   3     -48.04973260       209110.899     0.998
                                                      3.708    -0.000

   4   2p3/2 -3/2  -2   9     -40.10495417       -35186.196    -0.998
   4   2p3/2 -1/2  -2   3     -40.10477938       -11736.980    -0.332
   4   2p1/2 -1/2   1   5     -40.73819904       -61875.230     0.331
   4   2p3/2  1/2  -2   3     -40.10460468        11720.712     0.333
   4   2p1/2  1/2   1   3     -40.73836990        61890.863    -0.332
   4   2p3/2  3/2  -2   3     -40.10443007        35186.822     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.49040001       -29940.869    -1.000
   4   3s1/2  1/2  -1   3      -4.48882932        29939.276     1.000
                                                     -1.593     0.000

   4   3p3/2 -3/2  -2  14      -2.38336737        -4284.646    -1.000
   4   3p3/2 -1/2  -2   4      -2.38285140        -1452.862    -0.315
   4   3p1/2 -1/2   1   5      -2.45906380        -7537.532     0.315
   4   3p3/2  1/2  -2   3      -2.38234236         1404.847     0.351
   4   3p1/2  1/2   1   3      -2.45957515         7585.906    -0.351
   4   3p3/2  3/2  -2   3      -2.38183996         4284.287     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.218
                                      (S)             2.228
  *********************************************************


          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    -109.41085282      -345275.139    -0.997
   5   1s1/2  1/2  -1   2    -109.41085428       345275.143     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831492       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831563        23350.209     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924624        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924645        -1182.319    -0.333
   5   2p1/2 -1/2   1   6      -4.01159973        -6010.470     0.333
   5   2p3/2  1/2  -2   3      -3.97924666         1182.357     0.333
   5   2p1/2  1/2   1   3      -4.01159952         6010.430    -0.333
   5   2p3/2  3/2  -2   2      -3.97924687         3547.015     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714556     -1761353.779    -0.992
   6   1s1/2  1/2  -1   2    -355.64714281      1761353.791     0.992
                                                      0.012    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981012      -154128.728    -0.999
   6   2s1/2  1/2  -1   2     -38.15980134       154128.762     0.999
                                                      0.035    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244381       -25845.897    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244111        -8615.438    -0.333
   6   2p1/2 -1/2   1   5     -31.71542791       -45066.953     0.332
   6   2p3/2  1/2  -2   3     -31.29243841         8615.162     0.333
   6   2p1/2  1/2   1   3     -31.71543058        45067.224    -0.332
   6   2p3/2  3/2  -2   2     -31.29243572        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108334       -21256.174    -1.000
   6   3s1/2  1/2  -1   3      -3.39105473        21256.192     1.000
                                                      0.018    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731744        -2974.431    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730731         -992.004    -0.333
   6   3p1/2 -1/2   1   5      -1.70555785        -5200.350     0.333
   6   3p3/2  1/2  -2   3      -1.65729719          990.954     0.334
   6   3p1/2  1/2   1   3      -1.70556793         5201.392    -0.334
   6   3p3/2  3/2  -2   3      -1.65728707         2974.439     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.065
                                      (S)             0.065
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000055

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465738     -2023733.579    -0.991
   7   1s1/2  1/2  -1   2    -392.05465570      2023733.576     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01055770      -180158.307    -0.998
   7   2s1/2  1/2  -1   3     -43.01064784       180157.801     0.998
                                                     -0.506     0.000

   7   2p3/2 -3/2  -2   9     -35.61455720       -30276.016    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458056       -10090.852    -0.333
   7   2p1/2 -1/2   1   5     -36.13489308       -53014.341     0.332
   7   2p3/2  1/2  -2   3     -35.61460393        10093.130     0.333
   7   2p1/2  1/2   1   3     -36.13487023        53012.150    -0.332
   7   2p3/2  3/2  -2   2     -35.61462729        30275.930     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95330315       -25413.846    -1.000
   7   3s1/2  1/2  -1   3      -3.95353411        25414.024     1.000
                                                      0.177    -0.000

   7   3p3/2 -3/2  -2  14      -2.03448120        -3605.518    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455582        -1198.173    -0.336
   7   3p1/2 -1/2   1   5      -2.09619000        -6336.550     0.336
   7   3p3/2  1/2  -2   3      -2.03463061         1205.560     0.330
   7   3p1/2  1/2   1   3      -2.09611493         6329.118    -0.330
   7   3p3/2  3/2  -2   3      -2.03470559         3605.563     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.330
                                      (S)            -0.332
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000042

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21955016     -2312162.291    -0.990
   8   1s1/2  1/2  -1   2    -430.21955783      2312162.032     0.990
                                                     -0.260     0.000

   8   2s1/2 -1/2  -1   7     -48.06322477      -209114.730    -0.998
   8   2s1/2  1/2  -1   3     -48.06482053       209105.844     0.998
                                                     -8.886     0.000

   8   2p3/2 -3/2  -2   9     -40.11808710       -35187.572    -0.998
   8   2p3/2 -1/2  -2   3     -40.11850322       -11709.598    -0.334
   8   2p1/2 -1/2   1   5     -40.75251513       -61902.188     0.333
   8   2p3/2  1/2  -2   3     -40.11891987        11748.396     0.331
   8   2p1/2  1/2   1   3     -40.75210770        61864.914    -0.330
   8   2p3/2  3/2  -2   3     -40.11933705        35186.072     0.998
                                                      0.023     0.000

   8   3s1/2 -1/2  -1  11      -4.50015127       -29951.252    -1.000
   8   3s1/2  1/2  -1   3      -4.50389243        29955.124     1.000
                                                      3.873    -0.000

   8   3p3/2 -3/2  -2  14      -2.39252106        -4287.533    -1.000
   8   3p3/2 -1/2  -2   4      -2.39369506        -1376.102    -0.374
   8   3p1/2 -1/2   1   5      -2.47177095        -7621.997     0.374
   8   3p3/2  1/2  -2   4      -2.39490564         1490.450     0.290
   8   3p1/2  1/2   1   4      -2.47055479         7506.774    -0.290
   8   3p3/2  3/2  -2   3      -2.39615644         4288.409     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.250
                                      (S)            -5.272
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000355


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324754594
                  INT       -0.0324754594     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000399778
                  INT       -0.0000399778     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000009882
                  INT        0.0000009882     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240579004
                  INT       -0.0240579004     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001289863
                  INT       -0.0001289863     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000235842
                  INT       -0.0000235842     RAT   1.0000000000
 IT   3  charge   DNS        0.0010826496
                  INT        0.0010826496     RAT   1.0000000000
 IT   3  spin     DNS       -0.0008030408
                  INT       -0.0008030408     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000153574
                  INT        0.0000153574     RAT   1.0000000000
 IT   4  charge   DNS        0.0152202194
                  INT        0.0152202194     RAT   1.0000000000
 IT   4  spin     DNS       -0.0008793787
                  INT       -0.0008793787     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000021882
                  INT       -0.0000021882     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329304113
                  INT       -0.0329304113     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000460122
                  INT       -0.0000460122     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000445
                  INT       -0.0000000445     RAT   1.0000000004
 IT   6  charge   DNS       -0.0499935760
                  INT       -0.0499935760     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002041038
                  INT       -0.0002041038     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000040855
                  INT        0.0000040855     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436123586
                  INT       -0.0436123586     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000045902
                  INT       -0.0000045902     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000161227
                  INT       -0.0000161227     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277584150
                  INT       -0.0277584150     RAT   1.0000000000
 IT   8  spin     DNS        0.0013531174
                  INT        0.0013531174     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000840318
                  INT       -0.0000840318     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000130371
 <SCF>:     TOTDOSEF    30.2885196458  TOTDOSEFX   30.2885196458

 <CHRDNS>:  TOTNOS       9.0000130371  DQ           0.0000130371
 <CHRDNS>:  TOTDOS      30.2885196458  TOTDOSX     30.2885196458


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001304 els.
 E_F CORRECTION     -0.00000043
 NEW FERMI ENERGY    0.69920511


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0003  -0.0001  -0.00000  0.00000    -0.40 s      0.00
  p    1.5606   1.5347    0.0033  -0.0002   0.00012 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0067   0.0002  -0.00034 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0014   0.0002  -0.00008  0.00000   -0.00
 sum   3.5359   2.9680    0.0118  -0.0000  -0.00030 -0.00000    -0.41 v+c   -0.41
 E_band         1.28631647 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.58 s      0.23
  p    2.6621   0.6619   -0.0053  -0.0001   0.00004 -0.00001    -0.01 ns    -0.00
  d   17.3151   2.6044   -0.1548  -0.0024   0.00739 -0.00009    -0.01 cor    0.23
  f    0.3788   0.0666    0.0014   0.0001  -0.00006  0.00000   -0.00
 sum  20.5217   3.8965   -0.1586  -0.0025   0.00737 -0.00009    -0.60 v+c   -0.37
 E_band         2.21885635 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0002  -0.00000  0.00000    -1.22 s      1.15
  p    2.4759   0.7278   -0.0029  -0.0003   0.00006 -0.00001    -0.00 ns    -0.01
  d   17.7896   3.5920   -0.0812  -0.0116   0.00283  0.00017     0.09 cor    1.14
  f    0.3654   0.0633    0.0014   0.0001  -0.00006  0.00000   -0.00
 sum  20.7915   4.9896   -0.0826  -0.0120   0.00283  0.00016    -1.14 v+c    0.00
 E_band         2.86839564 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.84 s      2.23
  p    2.4089   0.7692   -0.0019  -0.0005   0.00007 -0.00001    -0.00 ns    -0.01
  d   16.2502   4.5988    0.0561  -0.0223  -0.00480  0.00019     0.17 cor    2.22
  f    0.3523   0.0605    0.0013   0.0001  -0.00006  0.00000   -0.00
 sum  19.1714   6.0683    0.0558  -0.0229  -0.00479  0.00019    -1.68 v+c    0.54
 E_band         3.50216393 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0015   0.0001  -0.00000 -0.00000     0.29 s      0.01
  p    1.4920   1.5392    0.0036  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d    1.9190   0.3695   -0.0031  -0.0004   0.00024 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0005  -0.0001   0.00002 -0.00000    0.00
 sum   3.9890   3.0118    0.0015  -0.0005   0.00020 -0.00000     0.29 v+c    0.30
 E_band         1.26496013 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0013  -0.0000  -0.00000  0.00000    -0.16 s      0.07
  p    2.0715   0.7246    0.0016  -0.0003  -0.00008  0.00000     0.01 ns    -0.00
  d   11.9303   2.5905    0.0552  -0.0006  -0.00249  0.00002     0.01 cor    0.06
  f    0.3698   0.0687   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  14.5885   3.9358    0.0577  -0.0011  -0.00255  0.00003    -0.14 v+c   -0.08
 E_band         2.16197038 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0013   0.0000  -0.00000 -0.00000     0.16 s     -0.33
  p    1.9746   0.7830    0.0020  -0.0002  -0.00008  0.00000     0.00 ns     0.00
  d   16.7911   3.5852    0.1003   0.0036  -0.00323 -0.00011    -0.04 cor   -0.33
  f    0.3550   0.0657   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  19.3398   5.0266    0.1032   0.0033  -0.00330 -0.00010     0.12 v+c   -0.21
 E_band         2.80457992 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0013   0.0005  -0.00000 -0.00000     3.02 s     -5.27
  p    1.9596   0.8148    0.0012   0.0005  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2766   4.6079    0.1243   0.0522   0.01764 -0.00073    -0.50 cor   -5.25
  f    0.3409   0.0627   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.8019   6.1069    0.1265   0.0531   0.01759 -0.00074     2.51 v+c   -2.74
 E_band         3.45568456 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2885   9.0000             0.0038           -0.00011
 E_band         4.88406454 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968041759185709     
 <SCF>:   QEL    21.896545781301626     
 <SCF>:   QEL    22.989641711609469     
 <SCF>:   QEL    24.068280061820680     
 <SCF>:   QEL    13.011771942501904     
 <SCF>:   QEL    21.935753112141086     
 <SCF>:   QEL    23.026559086822282     
 <SCF>:   QEL    24.106866769064467     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89655  -0.10345  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211418

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  3.2726D-06     B =  1.3712D-06
     rms-error for type  2:  V =  3.1177D-05     B =  2.1654D-05
     rms-error for type  3:  V =  1.2510D-05     B =  3.9844D-05
     rms-error for type  4:  V =  1.0451D-05     B =  6.5536D-06
     rms-error for type  5:  V =  1.1517D-05     B =  6.6219D-06
     rms-error for type  6:  V =  1.1167D-05     B =  7.2166D-06
     rms-error for type  7:  V =  1.7963D-06     B =  3.7060D-05
     rms-error for type  8:  V =  2.3107D-05     B =  8.2567D-05
     iter. 119     average:  V =  3.1177D-05     B =  8.2567D-05

     execution time for last iteration        13.738 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 119 ERR 0.312E-04 0.826E-04 EF  0.69921 -0.00000 D  30.289 M   0.0038  -0.0001
     ETOT      -3090.30211418    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388229     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622544     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133202     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689046
          Ti     2  22   2  p  3/2     -31.266046     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.031501     2     2    core     -
          V      3  23   2  s  1/2     -42.986881     2     4    core     -
          V      3  23   2  p  1/2     -36.111235
          V      3  23   2  p  3/2     -35.590942     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016046     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204676     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050060     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738276
          Cr     4  24   2  p  3/2     -40.104684     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489615     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459313
          Cr     4  24   3  p  3/2      -2.382604     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647139     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159805     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715428
          Ti     6  22   2  p  3/2     -31.292438     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657303     6    18    core     -

          V      7  23   1  s  1/2    -392.054649     2     2    core     -
          V      7  23   2  s  1/2     -43.010601     2     4    core     -
          V      7  23   2  p  1/2     -36.134879
          V      7  23   2  p  3/2     -35.614590     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096153
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219539     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064021     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752308
          Cr     8  24   2  p  3/2     -40.118709     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502026     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471128
          Cr     8  24   3  p  3/2      -2.394342     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823141      -345271.650    -0.997
   1   1s1/2  1/2  -1   2    -109.38822730       345271.653     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162458       -23337.708    -1.000
   1   2s1/2  1/2  -1   2      -6.75162000        23337.706     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238627        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238447        -1181.506    -0.333
   1   2p1/2 -1/2   1   5      -3.99470640        -6005.269     0.333
   1   2p3/2  1/2  -2   2      -3.96238267         1181.176     0.333
   1   2p1/2  1/2   1   2      -3.99470821         6005.599    -0.333
   1   2p3/2  3/2  -2   2      -3.96238087         3544.024     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    -355.62254501     -1761355.413    -0.992
   2   1s1/2  1/2  -1   2    -355.62254381      1761355.418     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13322376      -154129.667    -0.999
   2   2s1/2  1/2  -1   2     -38.13318037       154129.898     0.999
                                                      0.231    -0.000

   2   2p3/2 -3/2  -2  10     -31.26606324       -25846.410    -0.998
   2   2p3/2 -1/2  -2   4     -31.26605168        -8616.068    -0.333
   2   2p1/2 -1/2   1   5     -31.68904029       -45067.463     0.332
   2   2p3/2  1/2  -2   3     -31.26604012         8614.885     0.333
   2   2p1/2  1/2   1   3     -31.68905163        45068.607    -0.332
   2   2p3/2  3/2  -2   2     -31.26602856        25846.449     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37056051       -21222.678    -1.000
   2   3s1/2  1/2  -1   3      -3.37043483        21222.635     1.000
                                                     -0.043     0.000

   2   3p3/2 -3/2  -2  14      -1.63853820        -2966.698    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849687         -991.049    -0.331
   2   3p1/2 -1/2   1   5      -1.68655838        -5185.518     0.331
   2   3p3/2  1/2  -2   3      -1.63845561          986.762     0.336
   2   3p1/2  1/2   1   3      -1.68659972         5189.816    -0.335
   2   3p3/2  3/2  -2   3      -1.63841442         2966.687     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.192
                                      (S)             0.194
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000089

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03150227     -2023733.268    -0.991
   3   1s1/2  1/2  -1   2    -392.03150028      2023733.303     0.991
                                                      0.035    -0.000

   3   2s1/2 -1/2  -1   7     -42.98700392      -180157.256    -0.998
   3   2s1/2  1/2  -1   3     -42.98675743       180158.609     0.998
                                                      1.353    -0.000

   3   2p3/2 -3/2  -2   9     -35.59103954       -30275.980    -0.998
   3   2p3/2 -1/2  -2   3     -35.59097475       -10095.192    -0.332
   3   2p1/2 -1/2   1   5     -36.11120284       -53010.428     0.331
   3   2p3/2  1/2  -2   3     -35.59090998        10088.875     0.333
   3   2p1/2  1/2   1   3     -36.11126627        53016.513    -0.332
   3   2p3/2  3/2  -2   3     -35.59084523        30276.209     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93398082       -25388.870    -1.000
   3   3s1/2  1/2  -1   3      -3.93334008        25388.448     1.000
                                                     -0.422     0.000

   3   3p3/2 -3/2  -2  14      -2.01635923        -3599.429    -1.000
   3   3p3/2 -1/2  -2   4      -2.01614878        -1210.272    -0.324
   3   3p1/2 -1/2   1   5      -2.07737466        -6311.849     0.324
   3   3p3/2  1/2  -2   3      -2.01593977         1189.621     0.342
   3   3p1/2  1/2   1   3      -2.07758429         6332.597    -0.342
   3   3p3/2  3/2  -2   3      -2.01573218         3599.330     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.961
                                      (S)             0.966
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000188

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20467850     -2312159.419    -0.990
   4   1s1/2  1/2  -1   2    -430.20467369      2312159.513     0.990
                                                      0.094    -0.000

   4   2s1/2 -1/2  -1   7     -48.05033766      -209107.477    -0.998
   4   2s1/2  1/2  -1   3     -48.04978171       209110.563     0.998
                                                      3.085    -0.000

   4   2p3/2 -3/2  -2   9     -40.10490187       -35186.243    -0.998
   4   2p3/2 -1/2  -2   3     -40.10475640       -11735.612    -0.332
   4   2p1/2 -1/2   1   5     -40.73820486       -61876.533     0.331
   4   2p3/2  1/2  -2   3     -40.10461099        11722.071     0.333
   4   2p1/2  1/2   1   3     -40.73834706        61889.545    -0.332
   4   2p3/2  3/2  -2   3     -40.10446565        35186.764     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.49026876       -29940.730    -1.000
   4   3s1/2  1/2  -1   3      -4.48896162        29939.404     1.000
                                                     -1.326     0.000

   4   3p3/2 -3/2  -2  14      -2.38323971        -4284.615    -1.000
   4   3p3/2 -1/2  -2   4      -2.38281128        -1448.617    -0.318
   4   3p1/2 -1/2   1   5      -2.45910508        -7541.805     0.318
   4   3p3/2  1/2  -2   3      -2.38238763         1408.661     0.348
   4   3p1/2  1/2   1   3      -2.45953064         7582.059    -0.348
   4   3p3/2  3/2  -2   3      -2.38196860         4284.316     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.845
                                      (S)             1.853
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000152

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085361      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085483       345275.144     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831543       -23350.205    -1.000
   5   2s1/2  1/2  -1   2      -6.76831602        23350.209     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924672        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924689        -1182.322    -0.333
   5   2p1/2 -1/2   1   6      -4.01160014        -6010.466     0.333
   5   2p3/2  1/2  -2   3      -3.97924706         1182.354     0.333
   5   2p1/2  1/2   1   3      -4.01159996         6010.434    -0.333
   5   2p3/2  3/2  -2   2      -3.97924723         3547.015     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    -355.64714000     -1761353.774    -0.992
   6   1s1/2  1/2  -1   2    -355.64713770      1761353.784     0.992
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980864      -154128.722    -0.999
   6   2s1/2  1/2  -1   2     -38.15980067       154128.754     0.999
                                                      0.032    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244187       -25845.896    -0.998
   6   2p3/2 -1/2  -2   3     -31.29243945        -8615.423    -0.333
   6   2p1/2 -1/2   1   5     -31.71542649       -45066.964     0.332
   6   2p3/2  1/2  -2   3     -31.29243703         8615.175     0.333
   6   2p1/2  1/2   1   2     -31.71542888        45067.207    -0.332
   6   2p3/2  3/2  -2   2     -31.29243461        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108252       -21256.176    -1.000
   6   3s1/2  1/2  -1   3      -3.39105672        21256.191     1.000
                                                      0.015    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731643        -2974.431    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730734         -991.950    -0.333
   6   3p1/2 -1/2   1   5      -1.70555891        -5200.403     0.333
   6   3p3/2  1/2  -2   3      -1.65729825          991.007     0.334
   6   3p1/2  1/2   1   3      -1.70556796         5201.339    -0.334
   6   3p3/2  3/2  -2   3      -1.65728917         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.057
                                      (S)             0.058
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000048

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465001     -2023733.571    -0.991
   7   1s1/2  1/2  -1   2    -392.05464858      2023733.568     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.01056386      -180158.252    -0.998
   7   2s1/2  1/2  -1   2     -43.01063784       180157.837     0.998
                                                     -0.415     0.000

   7   2p3/2 -3/2  -2   9     -35.61456100       -30276.006    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458017       -10091.056    -0.333
   7   2p1/2 -1/2   1   5     -36.13488849       -53014.140     0.332
   7   2p3/2  1/2  -2   3     -35.61459934        10092.925     0.333
   7   2p1/2  1/2   1   3     -36.13486974        53012.342    -0.332
   7   2p3/2  3/2  -2   2     -35.61461851        30275.935     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95332458       -25413.860    -1.000
   7   3s1/2  1/2  -1   3      -3.95351411        25414.006     1.000
                                                      0.146    -0.000

   7   3p3/2 -3/2  -2  14      -2.03450205        -3605.522    -1.000
   7   3p3/2 -1/2  -2   3      -2.03456330        -1198.829    -0.336
   7   3p1/2 -1/2   1   5      -2.09618391        -6335.888     0.336
   7   3p3/2  1/2  -2   3      -2.03462467         1204.891     0.331
   7   3p1/2  1/2   1   3      -2.09612231         6329.790    -0.330
   7   3p3/2  3/2  -2   3      -2.03468616         3605.559     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.271
                                      (S)            -0.272
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000034

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21953606     -2312162.250    -0.990
   8   1s1/2  1/2  -1   2    -430.21954248      2312162.032     0.990
                                                     -0.218     0.000

   8   2s1/2 -1/2  -1   7     -48.06335136      -209113.992    -0.998
   8   2s1/2  1/2  -1   3     -48.06469135       209106.531     0.998
                                                     -7.461     0.000

   8   2p3/2 -3/2  -2   9     -40.11818449       -35187.446    -0.998
   8   2p3/2 -1/2  -2   3     -40.11853398       -11712.689    -0.334
   8   2p1/2 -1/2   1   5     -40.75247941       -61899.207     0.333
   8   2p3/2  1/2  -2   3     -40.11888384        11745.268     0.331
   8   2p1/2  1/2   1   3     -40.75213729        61867.907    -0.330
   8   2p3/2  3/2  -2   3     -40.11923409        35186.186     0.998
                                                      0.019     0.000

   8   3s1/2 -1/2  -1  11      -4.50045494       -29951.567    -1.000
   8   3s1/2  1/2  -1   3      -4.50359659        29954.818     1.000
                                                      3.251    -0.000

   8   3p3/2 -3/2  -2  14      -2.39281594        -4287.604    -1.000
   8   3p3/2 -1/2  -2   4      -2.39380684        -1384.113    -0.368
   8   3p1/2 -1/2   1   5      -2.47166598        -7613.918     0.368
   8   3p3/2  1/2  -2   4      -2.39482374         1480.111     0.297
   8   3p1/2  1/2   1   4      -2.47064440         7517.185    -0.297
   8   3p3/2  3/2  -2   3      -2.39586879         4288.340     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.409
                                      (S)            -4.429
  *********************************************************


          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       -0.0324757955
                  INT       -0.0324757955     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000336061
                  INT       -0.0000336061     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008284
                  INT        0.0000008284     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240549171
                  INT       -0.0240549171     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001082290
                  INT       -0.0001082290     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000198371
                  INT       -0.0000198371     RAT   1.0000000000
 IT   3  charge   DNS        0.0010833362
                  INT        0.0010833362     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006742467
                  INT       -0.0006742467     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000128821
                  INT        0.0000128821     RAT   1.0000000000
 IT   4  charge   DNS        0.0152212604
                  INT        0.0152212604     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007370036
                  INT       -0.0007370036     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000017679
                  INT       -0.0000017679     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303969
                  INT       -0.0329303969     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000386554
                  INT       -0.0000386554     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000443
                  INT       -0.0000000443     RAT   0.9999999992
 IT   6  charge   DNS       -0.0499937446
                  INT       -0.0499937446     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001717343
                  INT       -0.0001717343     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000034094
                  INT        0.0000034094     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436136076
                  INT       -0.0436136076     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000054575
                  INT       -0.0000054575     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000134690
                  INT       -0.0000134690     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277637734
                  INT       -0.0277637734     RAT   1.0000000000
 IT   8  spin     DNS        0.0011348393
                  INT        0.0011348393     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000705343
                  INT       -0.0000705343     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000170183
 <SCF>:     TOTDOSEF    30.2883498569  TOTDOSEFX   30.2883498569

 <CHRDNS>:  TOTNOS       9.0000170183  DQ           0.0000170183
 <CHRDNS>:  TOTDOS      30.2883498569  TOTDOSX     30.2883498569


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001702 els.
 E_F CORRECTION     -0.00000056
 NEW FERMI ENERGY    0.69920455


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0003  -0.0001  -0.00000  0.00000    -0.34 s      0.00
  p    1.5605   1.5347    0.0028  -0.0002   0.00010 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0056   0.0002  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0012   0.0001  -0.00007  0.00000   -0.00
 sum   3.5359   2.9680    0.0099  -0.0000  -0.00025 -0.00000    -0.34 v+c   -0.34
 E_band         1.28631434 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.48 s      0.19
  p    2.6620   0.6619   -0.0044  -0.0001   0.00003 -0.00001    -0.01 ns    -0.00
  d   17.3148   2.6044   -0.1298  -0.0020   0.00621 -0.00007    -0.01 cor    0.19
  f    0.3788   0.0666    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.5212   3.8965   -0.1329  -0.0021   0.00619 -0.00008    -0.50 v+c   -0.31
 E_band         2.21885295 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0002  -0.00000  0.00000    -1.03 s      0.97
  p    2.4758   0.7278   -0.0025  -0.0003   0.00005 -0.00001    -0.00 ns    -0.01
  d   17.7892   3.5920   -0.0678  -0.0098   0.00237  0.00014     0.07 cor    0.96
  f    0.3654   0.0633    0.0011   0.0001  -0.00005  0.00000   -0.00
 sum  20.7910   4.9896   -0.0690  -0.0101   0.00237  0.00014    -0.96 v+c    0.00
 E_band         2.86839152 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.54 s      1.85
  p    2.4089   0.7692   -0.0016  -0.0004   0.00006 -0.00001    -0.00 ns    -0.01
  d   16.2500   4.5988    0.0466  -0.0186  -0.00398  0.00016     0.14 cor    1.85
  f    0.3523   0.0605    0.0011   0.0001  -0.00005  0.00000   -0.00
 sum  19.1712   6.0683    0.0463  -0.0191  -0.00397  0.00016    -1.40 v+c    0.44
 E_band         3.50216236 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0012   0.0001  -0.00000 -0.00000     0.24 s      0.01
  p    1.4920   1.5392    0.0030  -0.0001  -0.00005  0.00000     0.00 ns     0.00
  d    1.9190   0.3695   -0.0026  -0.0003   0.00020 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum   3.9889   3.0118    0.0012  -0.0004   0.00016 -0.00000     0.25 v+c    0.25
 E_band         1.26495809 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0011  -0.0000  -0.00000  0.00000    -0.14 s      0.06
  p    2.0715   0.7246    0.0013  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   11.9301   2.5905    0.0462  -0.0005  -0.00208  0.00002     0.01 cor    0.06
  f    0.3698   0.0687   -0.0003  -0.0001   0.00001 -0.00000    0.00
 sum  14.5882   3.9358    0.0482  -0.0010  -0.00213  0.00002    -0.12 v+c   -0.07
 E_band         2.16196653 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0011   0.0000  -0.00000 -0.00000     0.13 s     -0.27
  p    1.9746   0.7830    0.0016  -0.0002  -0.00007  0.00000     0.00 ns     0.00
  d   16.7909   3.5852    0.0840   0.0030  -0.00270 -0.00009    -0.03 cor   -0.27
  f    0.3550   0.0657   -0.0003  -0.0001   0.00001 -0.00000    0.00
 sum  19.3395   5.0266    0.0864   0.0027  -0.00276 -0.00009     0.10 v+c   -0.17
 E_band         2.80457566 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0011   0.0004  -0.00000 -0.00000     2.53 s     -4.43
  p    1.9595   0.8148    0.0010   0.0004  -0.00005 -0.00000    -0.01 ns     0.02
  d   21.2777   4.6079    0.1043   0.0438   0.01482 -0.00061    -0.42 cor   -4.41
  f    0.3409   0.0627   -0.0003  -0.0001   0.00001 -0.00000    0.00
 sum  23.8030   6.1069    0.1061   0.0446   0.01479 -0.00062     2.11 v+c   -2.30
 E_band         3.45569927 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2883   9.0000             0.0032           -0.00010
 E_band         4.88406248 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968041116467434     
 <SCF>:   QEL    21.896540855498422     
 <SCF>:   QEL    22.989638847090717     
 <SCF>:   QEL    24.068278640143674     
 <SCF>:   QEL    13.011770112522115     
 <SCF>:   QEL    21.935750015878636     
 <SCF>:   QEL    23.026557643540514     
 <SCF>:   QEL    24.106882040932604     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00715   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00715   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00715   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656  -0.00000    2   0.00715  -0.00501
       8   721  24  24.10688   0.10688   0.00000    2   0.00715  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.7341D-05     B =  8.4620D-07
     rms-error for type  2:  V =  1.8257D-05     B =  1.5372D-05
     rms-error for type  3:  V =  4.6881D-06     B =  3.9493D-05
     rms-error for type  4:  V =  1.6385D-05     B =  2.2448D-06
     rms-error for type  5:  V =  2.3686D-05     B =  4.7949D-06
     rms-error for type  6:  V =  3.6994D-05     B =  1.0320D-05
     rms-error for type  7:  V =  2.4995D-05     B =  3.3943D-05
     rms-error for type  8:  V =  1.1776D-04     B =  7.4131D-05
     iter. 120     average:  V =  1.1776D-04     B =  7.4131D-05

     execution time for last iteration        13.729 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 120 ERR 0.118E-03 0.741E-04 EF  0.69920 -0.00000 D  30.288 M   0.0032  -0.0001
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388229     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622551     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133204     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689049
          Ti     2  22   2  p  3/2     -31.266049     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.031508     2     2    core     -
          V      3  23   2  s  1/2     -42.986883     2     4    core     -
          V      3  23   2  p  1/2     -36.111237
          V      3  23   2  p  3/2     -35.590945     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016045     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204686     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050063     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738280
          Cr     4  24   2  p  3/2     -40.104688     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489615     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459313
          Cr     4  24   3  p  3/2      -2.382604     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647141     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159805     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715428
          Ti     6  22   2  p  3/2     -31.292439     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391069     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657302     6    18    core     -

          V      7  23   1  s  1/2    -392.054653     2     2    core     -
          V      7  23   2  s  1/2     -43.010602     2     4    core     -
          V      7  23   2  p  1/2     -36.134880
          V      7  23   2  p  3/2     -35.614591     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096153
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219547     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064022     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752310
          Cr     8  24   2  p  3/2     -40.118711     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502024     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471126
          Cr     8  24   3  p  3/2      -2.394341     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823159      -345271.650    -0.997
   1   1s1/2  1/2  -1   2    -109.38822712       345271.653     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162421       -23337.708    -1.000
   1   2s1/2  1/2  -1   2      -6.75161924        23337.707     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238599        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238404        -1181.521    -0.333
   1   2p1/2 -1/2   1   5      -3.99470581        -6005.255     0.333
   1   2p3/2  1/2  -2   2      -3.96238208         1181.162     0.333
   1   2p1/2  1/2   1   2      -3.99470777         6005.613    -0.333
   1   2p3/2  3/2  -2   2      -3.96238012         3544.024     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    -355.62255125     -1761355.418    -0.992
   2   1s1/2  1/2  -1   2    -355.62254998      1761355.423     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13322796      -154129.663    -0.999
   2   2s1/2  1/2  -1   2     -38.13318061       154129.916     0.999
                                                      0.253    -0.000

   2   2p3/2 -3/2  -2  10     -31.26606747       -25846.410    -0.998
   2   2p3/2 -1/2  -2   4     -31.26605485        -8616.123    -0.333
   2   2p1/2 -1/2   1   5     -31.68904245       -45067.414     0.332
   2   2p3/2  1/2  -2   3     -31.26604224         8614.831     0.333
   2   2p1/2  1/2   1   3     -31.68905483        45068.662    -0.332
   2   2p3/2  3/2  -2   2     -31.26602963        25846.452     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37056643       -21222.681    -1.000
   2   3s1/2  1/2  -1   3      -3.37042923        21222.634     1.000
                                                     -0.047     0.000

   2   3p3/2 -3/2  -2  14      -1.63854404        -2966.699    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849891         -991.247    -0.331
   2   3p1/2 -1/2   1   5      -1.68655668        -5185.320     0.331
   2   3p3/2  1/2  -2   3      -1.63845388          986.567     0.336
   2   3p1/2  1/2   1   3      -1.68660180         5190.011    -0.336
   2   3p3/2  3/2  -2   3      -1.63840892         2966.687     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.210
                                      (S)             0.212
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000098

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03150897     -2023733.273    -0.991
   3   1s1/2  1/2  -1   2    -392.03150684      2023733.311     0.991
                                                      0.038    -0.000

   3   2s1/2 -1/2  -1   7     -42.98701625      -180157.209    -0.998
   3   2s1/2  1/2  -1   3     -42.98674963       180158.672     0.998
                                                      1.463    -0.000

   3   2p3/2 -3/2  -2   9     -35.59105022       -30275.973    -0.998
   3   2p3/2 -1/2  -2   3     -35.59098014       -10095.450    -0.332
   3   2p1/2 -1/2   1   5     -36.11120304       -53010.183     0.331
   3   2p3/2  1/2  -2   3     -35.59091009        10088.618     0.333
   3   2p1/2  1/2   1   3     -36.11127165        53016.764    -0.332
   3   2p3/2  3/2  -2   3     -35.59084005        30276.220     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93400672       -25388.889    -1.000
   3   3s1/2  1/2  -1   3      -3.93331368        25388.433     1.000
                                                     -0.456     0.000

   3   3p3/2 -3/2  -2  14      -2.01638457        -3599.433    -1.000
   3   3p3/2 -1/2  -2   4      -2.01615682        -1211.141    -0.323
   3   3p1/2 -1/2   1   5      -2.07736611        -6310.977     0.323
   3   3p3/2  1/2  -2   3      -2.01593076         1188.805     0.343
   3   3p1/2  1/2   1   3      -2.07759285         6333.418    -0.343
   3   3p3/2  3/2  -2   3      -2.01570635         3599.326     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.039
                                      (S)             1.045
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000203

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20468905     -2312159.425    -0.990
   4   1s1/2  1/2  -1   2    -430.20468385      2312159.527     0.990
                                                      0.103    -0.000

   4   2s1/2 -1/2  -1   7     -48.05036586      -209107.354    -0.998
   4   2s1/2  1/2  -1   3     -48.04976072       209110.713     0.998
                                                      3.359    -0.000

   4   2p3/2 -3/2  -2   9     -40.10492553       -35186.223    -0.998
   4   2p3/2 -1/2  -2   3     -40.10476719       -11736.213    -0.332
   4   2p1/2 -1/2   1   5     -40.73820301       -61875.962     0.331
   4   2p3/2  1/2  -2   3     -40.10460892        11721.475     0.333
   4   2p1/2  1/2   1   3     -40.73835780        61890.125    -0.332
   4   2p3/2  3/2  -2   3     -40.10445072        35186.790     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.49032635       -29940.791    -1.000
   4   3s1/2  1/2  -1   3      -4.48890346        29939.348     1.000
                                                     -1.443     0.000

   4   3p3/2 -3/2  -2  14      -2.38329574        -4284.628    -1.000
   4   3p3/2 -1/2  -2   4      -2.38282891        -1450.477    -0.317
   4   3p1/2 -1/2   1   5      -2.45908686        -7539.933     0.317
   4   3p3/2  1/2  -2   3      -2.38236774         1406.981     0.349
   4   3p1/2  1/2   1   3      -2.45955010         7583.754    -0.349
   4   3p3/2  3/2  -2   3      -2.38191205         4284.303     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.009
                                      (S)             2.018
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000166

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085318      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085450       345275.144     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831510       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831574        23350.209     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924641        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924659        -1182.321    -0.333
   5   2p1/2 -1/2   1   6      -4.01159985        -6010.468     0.333
   5   2p3/2  1/2  -2   3      -3.97924678         1182.355     0.333
   5   2p1/2  1/2   1   3      -4.01159966         6010.432    -0.333
   5   2p3/2  3/2  -2   2      -3.97924697         3547.015     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714271     -1761353.777    -0.992
   6   1s1/2  1/2  -1   2    -355.64714022      1761353.788     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980926      -154128.725    -0.999
   6   2s1/2  1/2  -1   2     -38.15980096       154128.758     0.999
                                                      0.033    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244272       -25845.896    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244019        -8615.430    -0.333
   6   2p1/2 -1/2   1   5     -31.71542713       -45066.960     0.332
   6   2p3/2  1/2  -2   3     -31.29243766         8615.170     0.333
   6   2p1/2  1/2   1   2     -31.71542964        45067.215    -0.332
   6   2p3/2  3/2  -2   2     -31.29243512        25845.902     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108274       -21256.175    -1.000
   6   3s1/2  1/2  -1   3      -3.39105579        21256.191     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731675        -2974.431    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730723         -991.972    -0.333
   6   3p1/2 -1/2   1   5      -1.70555837        -5200.382     0.333
   6   3p3/2  1/2  -2   3      -1.65729771          990.985     0.334
   6   3p1/2  1/2   1   3      -1.70556784         5201.361    -0.334
   6   3p3/2  3/2  -2   3      -1.65728820         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.060
                                      (S)             0.061
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000051

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465349     -2023733.575    -0.991
   7   1s1/2  1/2  -1   2    -392.05465195      2023733.572     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.01056113      -180158.277    -0.998
   7   2s1/2  1/2  -1   3     -43.01064212       180157.822     0.998
                                                     -0.455     0.000

   7   2p3/2 -3/2  -2   9     -35.61455933       -30276.010    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458032       -10090.967    -0.333
   7   2p1/2 -1/2   1   5     -36.13489046       -53014.227     0.332
   7   2p3/2  1/2  -2   3     -35.61460131        10093.014     0.333
   7   2p1/2  1/2   1   3     -36.13486993        53012.259    -0.332
   7   2p3/2  3/2  -2   2     -35.61462230        30275.933     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95331516       -25413.854    -1.000
   7   3s1/2  1/2  -1   3      -3.95352268        25414.013     1.000
                                                      0.160    -0.000

   7   3p3/2 -3/2  -2  14      -2.03449290        -3605.520    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455995        -1198.544    -0.336
   7   3p1/2 -1/2   1   5      -2.09618645        -6336.175     0.336
   7   3p3/2  1/2  -2   3      -2.03462715         1205.181     0.330
   7   3p1/2  1/2   1   3      -2.09611900         6329.499    -0.330
   7   3p3/2  3/2  -2   3      -2.03469449         3605.561     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.297
                                      (S)            -0.298
  *********************************************************


          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    -430.21954374     -2312162.270    -0.990
   8   1s1/2  1/2  -1   2    -430.21955071      2312162.033     0.990
                                                     -0.236     0.000

   8   2s1/2 -1/2  -1   7     -48.06329610      -209114.319    -0.998
   8   2s1/2  1/2  -1   3     -48.06474865       209106.231     0.998
                                                     -8.088     0.000

   8   2p3/2 -3/2  -2   9     -40.11814220       -35187.502    -0.998
   8   2p3/2 -1/2  -2   3     -40.11852101       -11711.328    -0.334
   8   2p1/2 -1/2   1   5     -40.75249570       -61900.520     0.333
   8   2p3/2  1/2  -2   3     -40.11890027        11746.644     0.331
   8   2p1/2  1/2   1   3     -40.75212484        61866.591    -0.330
   8   2p3/2  3/2  -2   3     -40.11927997        35186.136     0.998
                                                      0.021     0.000

   8   3s1/2 -1/2  -1  11      -4.50032118       -29951.429    -1.000
   8   3s1/2  1/2  -1   3      -4.50372664        29954.953     1.000
                                                      3.525    -0.000

   8   3p3/2 -3/2  -2  14      -2.39268605        -4287.573    -1.000
   8   3p3/2 -1/2  -2   4      -2.39375776        -1380.564    -0.371
   8   3p1/2 -1/2   1   5      -2.47171181        -7617.498     0.371
   8   3p3/2  1/2  -2   4      -2.39485991         1484.635     0.294
   8   3p1/2  1/2   1   4      -2.47060459         7512.630    -0.294
   8   3p3/2  3/2  -2   3      -2.39599524         4288.370     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.779
                                      (S)            -4.800
  *********************************************************


          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       -0.0324754750
                  INT       -0.0324754750     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000364100
                  INT       -0.0000364100     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008986
                  INT        0.0000008986     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240571748
                  INT       -0.0240571748     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001173746
                  INT       -0.0001173746     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000214844
                  INT       -0.0000214844     RAT   1.0000000000
 IT   3  charge   DNS        0.0010827970
                  INT        0.0010827970     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007308788
                  INT       -0.0007308788     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000139702
                  INT        0.0000139702     RAT   1.0000000000
 IT   4  charge   DNS        0.0152213656
                  INT        0.0152213656     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007996119
                  INT       -0.0007996119     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000019518
                  INT       -0.0000019518     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303205
                  INT       -0.0329303205     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000418904
                  INT       -0.0000418904     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000446
                  INT       -0.0000000446     RAT   0.9999999994
 IT   6  charge   DNS       -0.0499934551
                  INT       -0.0499934551     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001859733
                  INT       -0.0001859733     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000037062
                  INT        0.0000037062     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436126208
                  INT       -0.0436126208     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000051376
                  INT       -0.0000051376     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000146320
                  INT       -0.0000146320     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277609748
                  INT       -0.0277609748     RAT   1.0000000000
 IT   8  spin     DNS        0.0012308493
                  INT        0.0012308493     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000764724
                  INT       -0.0000764724     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999904929
 <SCF>:     TOTDOSEF    30.2886998654  TOTDOSEFX   30.2886998654

 <CHRDNS>:  TOTNOS       8.9999904929  DQ          -0.0000095071
 <CHRDNS>:  TOTDOS      30.2886998654  TOTDOSX     30.2886998654


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000951 els.
 E_F CORRECTION      0.00000031
 NEW FERMI ENERGY    0.69920487


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0003  -0.0001  -0.00000  0.00000    -0.37 s      0.00
  p    1.5606   1.5347    0.0030  -0.0002   0.00011 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0061   0.0002  -0.00031 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0013   0.0001  -0.00007  0.00000   -0.00
 sum   3.5359   2.9680    0.0107  -0.0000  -0.00027 -0.00000    -0.37 v+c   -0.37
 E_band         1.28631552 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.52 s      0.21
  p    2.6621   0.6619   -0.0048  -0.0001   0.00003 -0.00001    -0.01 ns    -0.00
  d   17.3151   2.6044   -0.1408  -0.0022   0.00673 -0.00008    -0.01 cor    0.21
  f    0.3788   0.0666    0.0013   0.0001  -0.00005  0.00000   -0.00
 sum  20.5216   3.8965   -0.1442  -0.0023   0.00671 -0.00009    -0.55 v+c   -0.34
 E_band         2.21885454 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0002  -0.00000  0.00000    -1.11 s      1.04
  p    2.4759   0.7278   -0.0027  -0.0003   0.00006 -0.00001    -0.00 ns    -0.01
  d   17.7897   3.5920   -0.0737  -0.0106   0.00257  0.00015     0.08 cor    1.04
  f    0.3654   0.0633    0.0012   0.0001  -0.00006  0.00000   -0.00
 sum  20.7915   4.9896   -0.0749  -0.0110   0.00257  0.00015    -1.04 v+c    0.00
 E_band         2.86839368 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.67 s      2.02
  p    2.4090   0.7692   -0.0017  -0.0004   0.00007 -0.00001    -0.00 ns    -0.01
  d   16.2503   4.5988    0.0508  -0.0202  -0.00434  0.00018     0.15 cor    2.01
  f    0.3523   0.0605    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  19.1716   6.0683    0.0504  -0.0208  -0.00433  0.00017    -1.53 v+c    0.48
 E_band         3.50216410 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0013   0.0001  -0.00000 -0.00000     0.26 s      0.01
  p    1.4920   1.5392    0.0033  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d    1.9190   0.3695   -0.0028  -0.0003   0.00022 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum   3.9890   3.0118    0.0014  -0.0004   0.00018 -0.00000     0.27 v+c    0.27
 E_band         1.26495922 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0011  -0.0000  -0.00000  0.00000    -0.15 s      0.06
  p    2.0716   0.7246    0.0014  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   11.9303   2.5905    0.0502  -0.0006  -0.00226  0.00002     0.01 cor    0.06
  f    0.3698   0.0687   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  14.5885   3.9358    0.0524  -0.0010  -0.00231  0.00002    -0.13 v+c   -0.07
 E_band         2.16196861 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0012   0.0000  -0.00000 -0.00000     0.14 s     -0.30
  p    1.9746   0.7830    0.0018  -0.0002  -0.00007  0.00000     0.00 ns     0.00
  d   16.7910   3.5852    0.0912   0.0033  -0.00294 -0.00010    -0.04 cor   -0.30
  f    0.3550   0.0657   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  19.3397   5.0266    0.0938   0.0030  -0.00299 -0.00009     0.11 v+c   -0.19
 E_band         2.80457801 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0011   0.0005  -0.00000 -0.00000     2.75 s     -4.80
  p    1.9596   0.8148    0.0011   0.0005  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2772   4.6079    0.1131   0.0475   0.01606 -0.00067    -0.46 cor   -4.78
  f    0.3409   0.0627   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.8026   6.1069    0.1151   0.0484   0.01602 -0.00067     2.28 v+c   -2.50
 E_band         3.45569167 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2887   9.0000             0.0035           -0.00010
 E_band         4.88406391 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968041566441048     
 <SCF>:   QEL    21.896542806271317     
 <SCF>:   QEL    22.989640228352993     
 <SCF>:   QEL    24.068280472641380     
 <SCF>:   QEL    13.011771043672015     
 <SCF>:   QEL    21.935751702768080     
 <SCF>:   QEL    23.026558733618181     
 <SCF>:   QEL    24.106872416516893     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211418

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  5.9528D-06     B =  1.1411D-06
     rms-error for type  2:  V =  4.3962D-06     B =  1.8336D-05
     rms-error for type  3:  V =  3.2145D-06     B =  3.9486D-05
     rms-error for type  4:  V =  5.4100D-06     B =  2.9231D-06
     rms-error for type  5:  V =  4.7127D-06     B =  5.6371D-06
     rms-error for type  6:  V =  7.7145D-06     B =  8.4867D-06
     rms-error for type  7:  V =  4.2824D-06     B =  3.5489D-05
     rms-error for type  8:  V =  2.3380D-05     B =  7.7395D-05
     iter. 121     average:  V =  2.3380D-05     B =  7.7395D-05

     execution time for last iteration        13.737 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 121 ERR 0.234E-04 0.774E-04 EF  0.69920  0.00000 D  30.289 M   0.0035  -0.0001
     ETOT      -3090.30211418    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388229     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622552     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133205     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689049
          Ti     2  22   2  p  3/2     -31.266049     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638477     6    18    core     -

          V      3  23   1  s  1/2    -392.031509     2     2    core     -
          V      3  23   2  s  1/2     -42.986883     2     4    core     -
          V      3  23   2  p  1/2     -36.111238
          V      3  23   2  p  3/2     -35.590946     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016045     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204688     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050064     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738281
          Cr     4  24   2  p  3/2     -40.104689     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489615     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459313
          Cr     4  24   3  p  3/2      -2.382604     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647142     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159805     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715429
          Ti     6  22   2  p  3/2     -31.292439     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391069     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657303     6    18    core     -

          V      7  23   1  s  1/2    -392.054653     2     2    core     -
          V      7  23   2  s  1/2     -43.010602     2     4    core     -
          V      7  23   2  p  1/2     -36.134880
          V      7  23   2  p  3/2     -35.614591     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096153
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219548     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064023     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752310
          Cr     8  24   2  p  3/2     -40.118711     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502024     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471126
          Cr     8  24   3  p  3/2      -2.394340     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823170      -345271.650    -0.997
   1   1s1/2  1/2  -1   2    -109.38822724       345271.654     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162420       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75161922        23337.707     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238599        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238403        -1181.521    -0.333
   1   2p1/2 -1/2   1   5      -3.99470581        -6005.255     0.333
   1   2p3/2  1/2  -2   2      -3.96238207         1181.162     0.333
   1   2p1/2  1/2   1   2      -3.99470776         6005.613    -0.333
   1   2p3/2  3/2  -2   2      -3.96238012         3544.024     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    -355.62255228     -1761355.419    -0.992
   2   1s1/2  1/2  -1   2    -355.62255101      1761355.424     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13322838      -154129.665    -0.999
   2   2s1/2  1/2  -1   2     -38.13318108       154129.917     0.999
                                                      0.253    -0.000

   2   2p3/2 -3/2  -2  10     -31.26606796       -25846.410    -0.998
   2   2p3/2 -1/2  -2   4     -31.26605536        -8616.122    -0.333
   2   2p1/2 -1/2   1   5     -31.68904298       -45067.415     0.332
   2   2p3/2  1/2  -2   3     -31.26604276         8614.832     0.333
   2   2p1/2  1/2   1   3     -31.68905534        45068.662    -0.332
   2   2p3/2  3/2  -2   2     -31.26603016        25846.453     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37056643       -21222.681    -1.000
   2   3s1/2  1/2  -1   3      -3.37042938        21222.635     1.000
                                                     -0.047     0.000

   2   3p3/2 -3/2  -2  14      -1.63854403        -2966.699    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849896         -991.244    -0.331
   2   3p1/2 -1/2   1   5      -1.68655677        -5185.323     0.331
   2   3p3/2  1/2  -2   3      -1.63845397          986.570     0.336
   2   3p1/2  1/2   1   3      -1.68660184         5190.009    -0.336
   2   3p3/2  3/2  -2   3      -1.63840906         2966.687     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.210
                                      (S)             0.211
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000097

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151001     -2023733.274    -0.991
   3   1s1/2  1/2  -1   2    -392.03150787      2023733.311     0.991
                                                      0.038    -0.000

   3   2s1/2 -1/2  -1   7     -42.98701657      -180157.211    -0.998
   3   2s1/2  1/2  -1   3     -42.98675017       180158.673     0.998
                                                      1.462    -0.000

   3   2p3/2 -3/2  -2   9     -35.59105063       -30275.973    -0.998
   3   2p3/2 -1/2  -2   3     -35.59098062       -10095.448    -0.332
   3   2p1/2 -1/2   1   5     -36.11120358       -53010.186     0.331
   3   2p3/2  1/2  -2   3     -35.59091062        10088.621     0.333
   3   2p1/2  1/2   1   3     -36.11127213        53016.762    -0.332
   3   2p3/2  3/2  -2   3     -35.59084064        30276.220     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93400648       -25388.889    -1.000
   3   3s1/2  1/2  -1   3      -3.93331401        25388.433     1.000
                                                     -0.456     0.000

   3   3p3/2 -3/2  -2  14      -2.01638433        -3599.433    -1.000
   3   3p3/2 -1/2  -2   4      -2.01615677        -1211.132    -0.323
   3   3p1/2 -1/2   1   5      -2.07736624        -6310.986     0.323
   3   3p3/2  1/2  -2   3      -2.01593090         1188.814     0.343
   3   3p1/2  1/2   1   3      -2.07759279         6333.409    -0.343
   3   3p3/2  3/2  -2   3      -2.01570667         3599.326     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.038
                                      (S)             1.044
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000203

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20469058     -2312159.426    -0.990
   4   1s1/2  1/2  -1   2    -430.20468538      2312159.529     0.990
                                                      0.103    -0.000

   4   2s1/2 -1/2  -1   7     -48.05036650      -209107.356    -0.998
   4   2s1/2  1/2  -1   3     -48.04976136       209110.715     0.998
                                                      3.359    -0.000

   4   2p3/2 -3/2  -2   9     -40.10492628       -35186.224    -0.998
   4   2p3/2 -1/2  -2   3     -40.10476793       -11736.213    -0.332
   4   2p1/2 -1/2   1   5     -40.73820376       -61875.963     0.331
   4   2p3/2  1/2  -2   3     -40.10460966        11721.475     0.333
   4   2p1/2  1/2   1   3     -40.73835855        61890.125    -0.332
   4   2p3/2  3/2  -2   3     -40.10445147        35186.791     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.49032640       -29940.792    -1.000
   4   3s1/2  1/2  -1   3      -4.48890351        29939.349     1.000
                                                     -1.443     0.000

   4   3p3/2 -3/2  -2  14      -2.38329578        -4284.629    -1.000
   4   3p3/2 -1/2  -2   4      -2.38282895        -1450.477    -0.317
   4   3p1/2 -1/2   1   5      -2.45908691        -7539.934     0.317
   4   3p3/2  1/2  -2   3      -2.38236779         1406.981     0.349
   4   3p1/2  1/2   1   3      -2.45955014         7583.754    -0.349
   4   3p3/2  3/2  -2   3      -2.38191210         4284.303     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.009
                                      (S)             2.018
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000166

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085320      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085452       345275.144     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831512       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831576        23350.209     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924643        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924661        -1182.321    -0.333
   5   2p1/2 -1/2   1   6      -4.01159988        -6010.468     0.333
   5   2p3/2  1/2  -2   3      -3.97924680         1182.355     0.333
   5   2p1/2  1/2   1   3      -4.01159969         6010.432    -0.333
   5   2p3/2  3/2  -2   2      -3.97924699         3547.015     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714313     -1761353.777    -0.992
   6   1s1/2  1/2  -1   2    -355.64714064      1761353.788     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980942      -154128.725    -0.999
   6   2s1/2  1/2  -1   2     -38.15980113       154128.759     0.999
                                                      0.033    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244291       -25845.897    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244038        -8615.430    -0.333
   6   2p1/2 -1/2   1   5     -31.71542733       -45066.960     0.332
   6   2p3/2  1/2  -2   3     -31.29243784         8615.170     0.333
   6   2p1/2  1/2   1   2     -31.71542983        45067.215    -0.332
   6   2p3/2  3/2  -2   2     -31.29243531        25845.902     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108277       -21256.175    -1.000
   6   3s1/2  1/2  -1   3      -3.39105583        21256.191     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731678        -2974.431    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730726         -991.972    -0.333
   6   3p1/2 -1/2   1   5      -1.70555841        -5200.382     0.333
   6   3p3/2  1/2  -2   3      -1.65729775          990.986     0.334
   6   3p1/2  1/2   1   3      -1.70556788         5201.361    -0.334
   6   3p3/2  3/2  -2   3      -1.65728825         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.060
                                      (S)             0.061
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000051

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465398     -2023733.576    -0.991
   7   1s1/2  1/2  -1   2    -392.05465245      2023733.572     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.01056121      -180158.278    -0.998
   7   2s1/2  1/2  -1   3     -43.01064240       180157.822     0.998
                                                     -0.456     0.000

   7   2p3/2 -3/2  -2   9     -35.61455947       -30276.011    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458051       -10090.965    -0.333
   7   2p1/2 -1/2   1   5     -36.13489071       -53014.230     0.332
   7   2p3/2  1/2  -2   3     -35.61460155        10093.017     0.333
   7   2p1/2  1/2   1   3     -36.13487012        53012.257    -0.332
   7   2p3/2  3/2  -2   2     -35.61462259        30275.933     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95331494       -25413.854    -1.000
   7   3s1/2  1/2  -1   3      -3.95352295        25414.014     1.000
                                                      0.160    -0.000

   7   3p3/2 -3/2  -2  14      -2.03449268        -3605.520    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455989        -1198.536    -0.336
   7   3p1/2 -1/2   1   5      -2.09618655        -6336.183     0.336
   7   3p3/2  1/2  -2   3      -2.03462725         1205.189     0.330
   7   3p1/2  1/2   1   3      -2.09611895         6329.490    -0.330
   7   3p3/2  3/2  -2   3      -2.03469476         3605.561     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.297
                                      (S)            -0.299
  *********************************************************


          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    -430.21954473     -2312162.271    -0.990
   8   1s1/2  1/2  -1   2    -430.21955169      2312162.035     0.990
                                                     -0.236     0.000

   8   2s1/2 -1/2  -1   7     -48.06329668      -209114.318    -0.998
   8   2s1/2  1/2  -1   3     -48.06474842       209106.235     0.998
                                                     -8.084     0.000

   8   2p3/2 -3/2  -2   9     -40.11814278       -35187.502    -0.998
   8   2p3/2 -1/2  -2   3     -40.11852138       -11711.338    -0.334
   8   2p1/2 -1/2   1   5     -40.75249587       -61900.511     0.333
   8   2p3/2  1/2  -2   3     -40.11890042        11746.634     0.331
   8   2p1/2  1/2   1   3     -40.75212521        61866.601    -0.330
   8   2p3/2  3/2  -2   3     -40.11927991        35186.137     0.998
                                                      0.021     0.000

   8   3s1/2 -1/2  -1  11      -4.50032191       -29951.430    -1.000
   8   3s1/2  1/2  -1   3      -4.50372546        29954.952     1.000
                                                      3.523    -0.000

   8   3p3/2 -3/2  -2  14      -2.39268676        -4287.573    -1.000
   8   3p3/2 -1/2  -2   4      -2.39375789        -1380.590    -0.371
   8   3p1/2 -1/2   1   5      -2.47171125        -7617.472     0.371
   8   3p3/2  1/2  -2   4      -2.39485942         1484.602     0.294
   8   3p1/2  1/2   1   4      -2.47060464         7512.663    -0.294
   8   3p3/2  3/2  -2   3      -2.39599410         4288.370     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.776
                                      (S)            -4.797
  *********************************************************


          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       -0.0324755390
                  INT       -0.0324755390     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000363906
                  INT       -0.0000363906     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008984
                  INT        0.0000008984     RAT   0.9999999999
 IT   2  charge   DNS       -0.0240567335
                  INT       -0.0240567335     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001172723
                  INT       -0.0001172723     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000214749
                  INT       -0.0000214749     RAT   1.0000000000
 IT   3  charge   DNS        0.0010829878
                  INT        0.0010829878     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007305059
                  INT       -0.0007305059     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000139627
                  INT        0.0000139627     RAT   1.0000000000
 IT   4  charge   DNS        0.0152212625
                  INT        0.0152212625     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007992950
                  INT       -0.0007992950     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000019562
                  INT       -0.0000019562     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303458
                  INT       -0.0329303458     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000418684
                  INT       -0.0000418684     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000440
                  INT       -0.0000000440     RAT   0.9999999996
 IT   6  charge   DNS       -0.0499935010
                  INT       -0.0499935010     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001858647
                  INT       -0.0001858647     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000037063
                  INT        0.0000037063     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436127701
                  INT       -0.0436127701     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000049849
                  INT       -0.0000049849     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000146336
                  INT       -0.0000146336     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277613781
                  INT       -0.0277613781     RAT   1.0000000000
 IT   8  spin     DNS        0.0012302476
                  INT        0.0012302476     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000764354
                  INT       -0.0000764354     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999992641
 <SCF>:     TOTDOSEF    30.2885867310  TOTDOSEFX   30.2885867310

 <CHRDNS>:  TOTNOS       8.9999992641  DQ          -0.0000007359
 <CHRDNS>:  TOTDOS      30.2885867310  TOTDOSX     30.2885867310


 *******************************************************************************

 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    0.69920489


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0003  -0.0001  -0.00000  0.00000    -0.37 s      0.00
  p    1.5606   1.5347    0.0030  -0.0002   0.00011 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0061   0.0002  -0.00031 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0013   0.0001  -0.00007  0.00000   -0.00
 sum   3.5359   2.9680    0.0107  -0.0000  -0.00027 -0.00000    -0.37 v+c   -0.37
 E_band         1.28631558 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.52 s      0.21
  p    2.6621   0.6619   -0.0048  -0.0001   0.00003 -0.00001    -0.01 ns    -0.00
  d   17.3150   2.6044   -0.1407  -0.0022   0.00673 -0.00008    -0.01 cor    0.21
  f    0.3788   0.0666    0.0013   0.0001  -0.00005  0.00000   -0.00
 sum  20.5216   3.8965   -0.1442  -0.0023   0.00671 -0.00009    -0.55 v+c   -0.34
 E_band         2.21885559 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0002  -0.00000  0.00000    -1.11 s      1.04
  p    2.4759   0.7278   -0.0027  -0.0003   0.00006 -0.00001    -0.00 ns    -0.01
  d   17.7896   3.5920   -0.0737  -0.0106   0.00257  0.00015     0.08 cor    1.04
  f    0.3654   0.0633    0.0012   0.0001  -0.00006  0.00000   -0.00
 sum  20.7914   4.9896   -0.0749  -0.0109   0.00257  0.00015    -1.04 v+c    0.00
 E_band         2.86839459 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.67 s      2.02
  p    2.4089   0.7692   -0.0017  -0.0004   0.00007 -0.00001    -0.00 ns    -0.01
  d   16.2502   4.5988    0.0508  -0.0202  -0.00434  0.00018     0.15 cor    2.01
  f    0.3523   0.0605    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  19.1715   6.0683    0.0504  -0.0208  -0.00433  0.00017    -1.52 v+c    0.48
 E_band         3.50216501 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0013   0.0001  -0.00000 -0.00000     0.26 s      0.01
  p    1.4920   1.5392    0.0033  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d    1.9190   0.3695   -0.0028  -0.0003   0.00022 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum   3.9890   3.0118    0.0014  -0.0004   0.00018 -0.00000     0.27 v+c    0.27
 E_band         1.26495934 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0011  -0.0000  -0.00000  0.00000    -0.15 s      0.06
  p    2.0716   0.7246    0.0014  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   11.9302   2.5905    0.0502  -0.0006  -0.00226  0.00002     0.01 cor    0.06
  f    0.3698   0.0687   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  14.5884   3.9358    0.0524  -0.0010  -0.00231  0.00002    -0.13 v+c   -0.07
 E_band         2.16196918 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0012   0.0000  -0.00000 -0.00000     0.14 s     -0.30
  p    1.9746   0.7830    0.0018  -0.0002  -0.00007  0.00000     0.00 ns     0.00
  d   16.7910   3.5852    0.0911   0.0033  -0.00294 -0.00010    -0.04 cor   -0.30
  f    0.3550   0.0657   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  19.3397   5.0266    0.0937   0.0030  -0.00299 -0.00009     0.11 v+c   -0.19
 E_band         2.80457850 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0011   0.0005  -0.00000 -0.00000     2.74 s     -4.80
  p    1.9596   0.8148    0.0011   0.0005  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2772   4.6079    0.1131   0.0475   0.01605 -0.00067    -0.46 cor   -4.78
  f    0.3409   0.0627   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.8026   6.1069    0.1150   0.0483   0.01601 -0.00067     2.28 v+c   -2.49
 E_band         3.45568828 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2886   9.0000             0.0035           -0.00010
 E_band         4.88406407 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968041585782053     
 <SCF>:   QEL    21.896544375430537     
 <SCF>:   QEL    22.989641541702376     
 <SCF>:   QEL    24.068281841691526     
 <SCF>:   QEL    13.011771258634491     
 <SCF>:   QEL    21.935752626828588     
 <SCF>:   QEL    23.026559520374960     
 <SCF>:   QEL    24.106866283903738     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211418

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  2.8834D-06     B =  1.1422D-06
     rms-error for type  2:  V =  7.0808D-06     B =  1.8046D-05
     rms-error for type  3:  V =  8.7172D-06     B =  3.9081D-05
     rms-error for type  4:  V =  8.5516D-06     B =  3.1639D-06
     rms-error for type  5:  V =  8.5609D-06     B =  5.6066D-06
     rms-error for type  6:  V =  1.2318D-05     B =  8.4674D-06
     rms-error for type  7:  V =  1.4163D-05     B =  3.4919D-05
     rms-error for type  8:  V =  4.5385D-05     B =  7.7163D-05
     iter. 122     average:  V =  4.5385D-05     B =  7.7163D-05

     execution time for last iteration        13.751 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 122 ERR 0.454E-04 0.772E-04 EF  0.69920  0.00000 D  30.289 M   0.0035  -0.0001
     ETOT      -3090.30211418    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388230     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622552     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133205     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689049
          Ti     2  22   2  p  3/2     -31.266049     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638477     6    18    core     -

          V      3  23   1  s  1/2    -392.031509     2     2    core     -
          V      3  23   2  s  1/2     -42.986883     2     4    core     -
          V      3  23   2  p  1/2     -36.111238
          V      3  23   2  p  3/2     -35.590946     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016045     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204688     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050064     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738281
          Cr     4  24   2  p  3/2     -40.104689     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489615     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459313
          Cr     4  24   3  p  3/2      -2.382604     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647142     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159805     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715429
          Ti     6  22   2  p  3/2     -31.292439     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391069     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657302     6    18    core     -

          V      7  23   1  s  1/2    -392.054653     2     2    core     -
          V      7  23   2  s  1/2     -43.010602     2     4    core     -
          V      7  23   2  p  1/2     -36.134880
          V      7  23   2  p  3/2     -35.614591     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096153
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219549     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064023     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752310
          Cr     8  24   2  p  3/2     -40.118712     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502024     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471126
          Cr     8  24   3  p  3/2      -2.394341     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823175      -345271.650    -0.997
   1   1s1/2  1/2  -1   2    -109.38822729       345271.654     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162420       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75161923        23337.707     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238599        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238404        -1181.521    -0.333
   1   2p1/2 -1/2   1   5      -3.99470582        -6005.255     0.333
   1   2p3/2  1/2  -2   2      -3.96238208         1181.162     0.333
   1   2p1/2  1/2   1   2      -3.99470777         6005.613    -0.333
   1   2p3/2  3/2  -2   2      -3.96238012         3544.024     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    -355.62255261     -1761355.419    -0.992
   2   1s1/2  1/2  -1   2    -355.62255134      1761355.424     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13322849      -154129.665    -0.999
   2   2s1/2  1/2  -1   2     -38.13318121       154129.917     0.999
                                                      0.252    -0.000

   2   2p3/2 -3/2  -2  10     -31.26606809       -25846.410    -0.998
   2   2p3/2 -1/2  -2   4     -31.26605550        -8616.122    -0.333
   2   2p1/2 -1/2   1   5     -31.68904312       -45067.416     0.332
   2   2p3/2  1/2  -2   3     -31.26604290         8614.832     0.333
   2   2p1/2  1/2   1   3     -31.68905548        45068.662    -0.332
   2   2p3/2  3/2  -2   2     -31.26603031        25846.453     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37056640       -21222.681    -1.000
   2   3s1/2  1/2  -1   3      -3.37042941        21222.635     1.000
                                                     -0.047     0.000

   2   3p3/2 -3/2  -2  14      -1.63854400        -2966.699    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849894         -991.243    -0.331
   2   3p1/2 -1/2   1   5      -1.68655678        -5185.324     0.331
   2   3p3/2  1/2  -2   3      -1.63845397          986.571     0.336
   2   3p1/2  1/2   1   3      -1.68660183         5190.008    -0.336
   2   3p3/2  3/2  -2   3      -1.63840909         2966.687     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.210
                                      (S)             0.211
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000097

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151034     -2023733.274    -0.991
   3   1s1/2  1/2  -1   2    -392.03150820      2023733.312     0.991
                                                      0.038    -0.000

   3   2s1/2 -1/2  -1   7     -42.98701664      -180157.211    -0.998
   3   2s1/2  1/2  -1   3     -42.98675033       180158.673     0.998
                                                      1.462    -0.000

   3   2p3/2 -3/2  -2   9     -35.59105074       -30275.973    -0.998
   3   2p3/2 -1/2  -2   3     -35.59098075       -10095.447    -0.332
   3   2p1/2 -1/2   1   5     -36.11120373       -53010.187     0.331
   3   2p3/2  1/2  -2   3     -35.59091077        10088.622     0.333
   3   2p1/2  1/2   1   3     -36.11127226        53016.761    -0.332
   3   2p3/2  3/2  -2   3     -35.59084081        30276.221     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93400635       -25388.889    -1.000
   3   3s1/2  1/2  -1   3      -3.93331410        25388.434     1.000
                                                     -0.456     0.000

   3   3p3/2 -3/2  -2  14      -2.01638421        -3599.433    -1.000
   3   3p3/2 -1/2  -2   4      -2.01615672        -1211.128    -0.323
   3   3p1/2 -1/2   1   5      -2.07736626        -6310.990     0.323
   3   3p3/2  1/2  -2   3      -2.01593092         1188.817     0.343
   3   3p1/2  1/2   1   3      -2.07759274         6333.406    -0.343
   3   3p3/2  3/2  -2   3      -2.01570676         3599.326     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.038
                                      (S)             1.044
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000203

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20469108     -2312159.427    -0.990
   4   1s1/2  1/2  -1   2    -430.20468589      2312159.529     0.990
                                                      0.103    -0.000

   4   2s1/2 -1/2  -1   7     -48.05036669      -209107.357    -0.998
   4   2s1/2  1/2  -1   3     -48.04976155       209110.715     0.998
                                                      3.359    -0.000

   4   2p3/2 -3/2  -2   9     -40.10492650       -35186.224    -0.998
   4   2p3/2 -1/2  -2   3     -40.10476815       -11736.213    -0.332
   4   2p1/2 -1/2   1   5     -40.73820399       -61875.963     0.331
   4   2p3/2  1/2  -2   3     -40.10460988        11721.475     0.333
   4   2p1/2  1/2   1   3     -40.73835877        61890.126    -0.332
   4   2p3/2  3/2  -2   3     -40.10445169        35186.791     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.49032638       -29940.792    -1.000
   4   3s1/2  1/2  -1   3      -4.48890350        29939.349     1.000
                                                     -1.443     0.000

   4   3p3/2 -3/2  -2  14      -2.38329576        -4284.629    -1.000
   4   3p3/2 -1/2  -2   4      -2.38282893        -1450.477    -0.317
   4   3p1/2 -1/2   1   5      -2.45908689        -7539.934     0.317
   4   3p3/2  1/2  -2   3      -2.38236777         1406.981     0.349
   4   3p1/2  1/2   1   3      -2.45955013         7583.754    -0.349
   4   3p3/2  3/2  -2   3      -2.38191208         4284.303     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.009
                                      (S)             2.018
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000166

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085319      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085451       345275.144     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831512       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831576        23350.209     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924642        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924661        -1182.321    -0.333
   5   2p1/2 -1/2   1   6      -4.01159987        -6010.468     0.333
   5   2p3/2  1/2  -2   3      -3.97924679         1182.355     0.333
   5   2p1/2  1/2   1   3      -4.01159968         6010.432    -0.333
   5   2p3/2  3/2  -2   2      -3.97924698         3547.015     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714324     -1761353.777    -0.992
   6   1s1/2  1/2  -1   2    -355.64714075      1761353.788     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980944      -154128.726    -0.999
   6   2s1/2  1/2  -1   2     -38.15980115       154128.759     0.999
                                                      0.033    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244294       -25845.897    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244041        -8615.430    -0.333
   6   2p1/2 -1/2   1   5     -31.71542735       -45066.960     0.332
   6   2p3/2  1/2  -2   3     -31.29243787         8615.170     0.333
   6   2p1/2  1/2   1   2     -31.71542986        45067.215    -0.332
   6   2p3/2  3/2  -2   2     -31.29243534        25845.902     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108275       -21256.175    -1.000
   6   3s1/2  1/2  -1   3      -3.39105582        21256.191     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731675        -2974.431    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730724         -991.972    -0.333
   6   3p1/2 -1/2   1   5      -1.70555839        -5200.382     0.333
   6   3p3/2  1/2  -2   3      -1.65729773          990.986     0.334
   6   3p1/2  1/2   1   3      -1.70556786         5201.360    -0.334
   6   3p3/2  3/2  -2   3      -1.65728823         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.060
                                      (S)             0.061
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000051

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465412     -2023733.576    -0.991
   7   1s1/2  1/2  -1   2    -392.05465259      2023733.573     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.01056121      -180158.278    -0.998
   7   2s1/2  1/2  -1   3     -43.01064247       180157.822     0.998
                                                     -0.456     0.000

   7   2p3/2 -3/2  -2   9     -35.61455948       -30276.011    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458054       -10090.964    -0.333
   7   2p1/2 -1/2   1   5     -36.13489076       -53014.231     0.332
   7   2p3/2  1/2  -2   3     -35.61460160        10093.018     0.333
   7   2p1/2  1/2   1   3     -36.13487016        53012.256    -0.332
   7   2p3/2  3/2  -2   2     -35.61462266        30275.933     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95331482       -25413.854    -1.000
   7   3s1/2  1/2  -1   3      -3.95352302        25414.014     1.000
                                                      0.160    -0.000

   7   3p3/2 -3/2  -2  14      -2.03449257        -3605.520    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455984        -1198.533    -0.336
   7   3p1/2 -1/2   1   5      -2.09618656        -6336.186     0.336
   7   3p3/2  1/2  -2   3      -2.03462726         1205.192     0.330
   7   3p1/2  1/2   1   3      -2.09611889         6329.487    -0.330
   7   3p3/2  3/2  -2   3      -2.03469482         3605.561     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.298
                                      (S)            -0.299
  *********************************************************


          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    -430.21954533     -2312162.271    -0.990
   8   1s1/2  1/2  -1   2    -430.21955229      2312162.035     0.990
                                                     -0.236     0.000

   8   2s1/2 -1/2  -1   7     -48.06329713      -209114.318    -0.998
   8   2s1/2  1/2  -1   3     -48.06474856       209106.236     0.998
                                                     -8.082     0.000

   8   2p3/2 -3/2  -2   9     -40.11814324       -35187.502    -0.998
   8   2p3/2 -1/2  -2   3     -40.11852176       -11711.342    -0.334
   8   2p1/2 -1/2   1   5     -40.75249616       -61900.508     0.333
   8   2p3/2  1/2  -2   3     -40.11890072        11746.631     0.331
   8   2p1/2  1/2   1   3     -40.75212559        61866.605    -0.330
   8   2p3/2  3/2  -2   3     -40.11928012        35186.137     0.998
                                                      0.021     0.000

   8   3s1/2 -1/2  -1  11      -4.50032238       -29951.430    -1.000
   8   3s1/2  1/2  -1   3      -4.50372520        29954.952     1.000
                                                      3.522    -0.000

   8   3p3/2 -3/2  -2  14      -2.39268722        -4287.573    -1.000
   8   3p3/2 -1/2  -2   4      -2.39375812        -1380.599    -0.371
   8   3p1/2 -1/2   1   5      -2.47171122        -7617.462     0.371
   8   3p3/2  1/2  -2   4      -2.39485942         1484.589     0.294
   8   3p1/2  1/2   1   4      -2.47060485         7512.676    -0.294
   8   3p3/2  3/2  -2   3      -2.39599385         4288.370     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.775
                                      (S)            -4.796
  *********************************************************


          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       -0.0324755456
                  INT       -0.0324755456     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000363831
                  INT       -0.0000363831     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008983
                  INT        0.0000008983     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240567201
                  INT       -0.0240567201     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001172319
                  INT       -0.0001172319     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000214713
                  INT       -0.0000214713     RAT   1.0000000000
 IT   3  charge   DNS        0.0010829583
                  INT        0.0010829583     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007303629
                  INT       -0.0007303629     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000139600
                  INT        0.0000139600     RAT   1.0000000000
 IT   4  charge   DNS        0.0152212150
                  INT        0.0152212150     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007991747
                  INT       -0.0007991747     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000019577
                  INT       -0.0000019577     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303503
                  INT       -0.0329303503     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000418598
                  INT       -0.0000418598     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000438
                  INT       -0.0000000438     RAT   1.0000000010
 IT   6  charge   DNS       -0.0499935173
                  INT       -0.0499935173     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001858232
                  INT       -0.0001858232     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000037063
                  INT        0.0000037063     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436127922
                  INT       -0.0436127922     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000049272
                  INT       -0.0000049272     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000146341
                  INT       -0.0000146341     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277613290
                  INT       -0.0277613290     RAT   1.0000000000
 IT   8  spin     DNS        0.0012300199
                  INT        0.0012300199     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000764208
                  INT       -0.0000764208     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999970
 <SCF>:     TOTDOSEF    30.2885821588  TOTDOSEFX   30.2885821588

 <CHRDNS>:  TOTNOS       8.9999999970  DQ          -0.0000000030
 <CHRDNS>:  TOTDOS      30.2885821588  TOTDOSX     30.2885821588


 *******************************************************************************

 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    0.69920489


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0003  -0.0001  -0.00000  0.00000    -0.37 s      0.00
  p    1.5606   1.5347    0.0030  -0.0002   0.00011 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0061   0.0002  -0.00031 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0013   0.0001  -0.00007  0.00000   -0.00
 sum   3.5359   2.9680    0.0107  -0.0000  -0.00027 -0.00000    -0.37 v+c   -0.37
 E_band         1.28631558 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.52 s      0.21
  p    2.6621   0.6619   -0.0048  -0.0001   0.00003 -0.00001    -0.01 ns    -0.00
  d   17.3150   2.6044   -0.1407  -0.0022   0.00672 -0.00008    -0.01 cor    0.21
  f    0.3788   0.0666    0.0013   0.0001  -0.00005  0.00000   -0.00
 sum  20.5216   3.8965   -0.1441  -0.0023   0.00671 -0.00009    -0.55 v+c   -0.34
 E_band         2.21885541 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0002  -0.00000  0.00000    -1.11 s      1.04
  p    2.4759   0.7278   -0.0027  -0.0003   0.00006 -0.00001    -0.00 ns    -0.01
  d   17.7896   3.5920   -0.0737  -0.0106   0.00257  0.00015     0.08 cor    1.04
  f    0.3654   0.0633    0.0012   0.0001  -0.00006  0.00000   -0.00
 sum  20.7914   4.9896   -0.0749  -0.0109   0.00257  0.00015    -1.04 v+c    0.00
 E_band         2.86839421 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.67 s      2.02
  p    2.4089   0.7692   -0.0017  -0.0004   0.00007 -0.00001    -0.00 ns    -0.01
  d   16.2502   4.5988    0.0508  -0.0202  -0.00434  0.00018     0.15 cor    2.01
  f    0.3523   0.0605    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  19.1715   6.0683    0.0504  -0.0208  -0.00433  0.00017    -1.52 v+c    0.48
 E_band         3.50216456 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0013   0.0001  -0.00000 -0.00000     0.26 s      0.01
  p    1.4920   1.5392    0.0033  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d    1.9190   0.3695   -0.0028  -0.0003   0.00022 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum   3.9890   3.0118    0.0014  -0.0004   0.00018 -0.00000     0.27 v+c    0.27
 E_band         1.26495932 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0011  -0.0000  -0.00000  0.00000    -0.15 s      0.06
  p    2.0716   0.7246    0.0014  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   11.9302   2.5905    0.0501  -0.0006  -0.00226  0.00002     0.01 cor    0.06
  f    0.3698   0.0687   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  14.5884   3.9358    0.0524  -0.0010  -0.00231  0.00002    -0.13 v+c   -0.07
 E_band         2.16196900 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0012   0.0000  -0.00000 -0.00000     0.14 s     -0.30
  p    1.9746   0.7830    0.0018  -0.0002  -0.00007  0.00000     0.00 ns     0.00
  d   16.7910   3.5852    0.0911   0.0033  -0.00294 -0.00010    -0.04 cor   -0.30
  f    0.3550   0.0657   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  19.3397   5.0266    0.0937   0.0030  -0.00299 -0.00009     0.11 v+c   -0.19
 E_band         2.80457821 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0011   0.0005  -0.00000 -0.00000     2.74 s     -4.80
  p    1.9596   0.8148    0.0011   0.0005  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2772   4.6079    0.1130   0.0475   0.01605 -0.00067    -0.45 cor   -4.78
  f    0.3409   0.0627   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.8026   6.1069    0.1150   0.0483   0.01601 -0.00067     2.28 v+c   -2.49
 E_band         3.45568991 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2886   9.0000             0.0035           -0.00010
 E_band         4.88406407 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968041588836819     
 <SCF>:   QEL    21.896544093663586     
 <SCF>:   QEL    22.989640927599840     
 <SCF>:   QEL    24.068281060948504     
 <SCF>:   QEL    13.011771215635978     
 <SCF>:   QEL    21.935752288762668     
 <SCF>:   QEL    23.026558981559077     
 <SCF>:   QEL    24.106869137805187     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211418

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  2.0790D-06     B =  1.1426D-06
     rms-error for type  2:  V =  7.2133D-06     B =  1.7936D-05
     rms-error for type  3:  V =  5.4176D-06     B =  3.8927D-05
     rms-error for type  4:  V =  5.3289D-06     B =  3.2564D-06
     rms-error for type  5:  V =  4.5747D-06     B =  5.5950D-06
     rms-error for type  6:  V =  4.1882D-06     B =  8.4598D-06
     rms-error for type  7:  V =  3.5230D-06     B =  3.4704D-05
     rms-error for type  8:  V =  1.3909D-05     B =  7.7077D-05
     iter. 123     average:  V =  1.3909D-05     B =  7.7077D-05

     execution time for last iteration        13.802 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 123 ERR 0.139E-04 0.771E-04 EF  0.69920  0.00000 D  30.289 M   0.0035  -0.0001
     ETOT      -3090.30211418    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388230     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622553     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133205     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689050
          Ti     2  22   2  p  3/2     -31.266050     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638477     6    18    core     -

          V      3  23   1  s  1/2    -392.031510     2     2    core     -
          V      3  23   2  s  1/2     -42.986884     2     4    core     -
          V      3  23   2  p  1/2     -36.111238
          V      3  23   2  p  3/2     -35.590946     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016045     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204690     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050065     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738282
          Cr     4  24   2  p  3/2     -40.104690     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489615     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459313
          Cr     4  24   3  p  3/2      -2.382604     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647142     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159805     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715429
          Ti     6  22   2  p  3/2     -31.292439     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391069     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657302     6    18    core     -

          V      7  23   1  s  1/2    -392.054654     2     2    core     -
          V      7  23   2  s  1/2     -43.010602     2     4    core     -
          V      7  23   2  p  1/2     -36.134881
          V      7  23   2  p  3/2     -35.614591     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096153
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219550     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064023     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752311
          Cr     8  24   2  p  3/2     -40.118712     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502024     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471126
          Cr     8  24   3  p  3/2      -2.394341     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823188      -345271.650    -0.997
   1   1s1/2  1/2  -1   2    -109.38822742       345271.654     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162420       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75161923        23337.707     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238600        -3544.023    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238404        -1181.521    -0.333
   1   2p1/2 -1/2   1   5      -3.99470582        -6005.255     0.333
   1   2p3/2  1/2  -2   2      -3.96238209         1181.162     0.333
   1   2p1/2  1/2   1   2      -3.99470778         6005.613    -0.333
   1   2p3/2  3/2  -2   2      -3.96238013         3544.024     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    -355.62255358     -1761355.420    -0.992
   2   1s1/2  1/2  -1   2    -355.62255231      1761355.425     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13322882      -154129.666    -0.999
   2   2s1/2  1/2  -1   2     -38.13318160       154129.918     0.999
                                                      0.252    -0.000

   2   2p3/2 -3/2  -2  10     -31.26606850       -25846.410    -0.998
   2   2p3/2 -1/2  -2   4     -31.26605591        -8616.121    -0.333
   2   2p1/2 -1/2   1   5     -31.68904356       -45067.417     0.332
   2   2p3/2  1/2  -2   3     -31.26604333         8614.833     0.333
   2   2p1/2  1/2   1   3     -31.68905590        45068.661    -0.332
   2   2p3/2  3/2  -2   2     -31.26603075        25846.453     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37056631       -21222.682    -1.000
   2   3s1/2  1/2  -1   3      -3.37042949        21222.635     1.000
                                                     -0.047     0.000

   2   3p3/2 -3/2  -2  14      -1.63854391        -2966.699    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849891         -991.240    -0.331
   2   3p1/2 -1/2   1   5      -1.68655680        -5185.327     0.331
   2   3p3/2  1/2  -2   3      -1.63845399          986.574     0.336
   2   3p1/2  1/2   1   3      -1.68660179         5190.005    -0.336
   2   3p3/2  3/2  -2   3      -1.63840916         2966.687     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.209
                                      (S)             0.211
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000097

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151136     -2023733.275    -0.991
   3   1s1/2  1/2  -1   2    -392.03150923      2023733.313     0.991
                                                      0.037    -0.000

   3   2s1/2 -1/2  -1   7     -42.98701692      -180157.213    -0.998
   3   2s1/2  1/2  -1   3     -42.98675086       180158.674     0.998
                                                      1.460    -0.000

   3   2p3/2 -3/2  -2   9     -35.59105111       -30275.974    -0.998
   3   2p3/2 -1/2  -2   3     -35.59098118       -10095.443    -0.332
   3   2p1/2 -1/2   1   5     -36.11120424       -53010.191     0.331
   3   2p3/2  1/2  -2   3     -35.59091127        10088.625     0.333
   3   2p1/2  1/2   1   3     -36.11127270        53016.758    -0.332
   3   2p3/2  3/2  -2   3     -35.59084138        30276.221     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93400603       -25388.889    -1.000
   3   3s1/2  1/2  -1   3      -3.93331444        25388.434     1.000
                                                     -0.455     0.000

   3   3p3/2 -3/2  -2  14      -2.01638389        -3599.433    -1.000
   3   3p3/2 -1/2  -2   4      -2.01615662        -1211.117    -0.323
   3   3p1/2 -1/2   1   5      -2.07736637        -6311.001     0.323
   3   3p3/2  1/2  -2   3      -2.01593103         1188.828     0.343
   3   3p1/2  1/2   1   3      -2.07759264         6333.395    -0.343
   3   3p3/2  3/2  -2   3      -2.01570708         3599.326     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.037
                                      (S)             1.043
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000203

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20469264     -2312159.428    -0.990
   4   1s1/2  1/2  -1   2    -430.20468744      2312159.530     0.990
                                                      0.103    -0.000

   4   2s1/2 -1/2  -1   7     -48.05036731      -209107.359    -0.998
   4   2s1/2  1/2  -1   3     -48.04976218       209110.717     0.998
                                                      3.359    -0.000

   4   2p3/2 -3/2  -2   9     -40.10492723       -35186.224    -0.998
   4   2p3/2 -1/2  -2   3     -40.10476888       -11736.213    -0.332
   4   2p1/2 -1/2   1   5     -40.73820473       -61875.964     0.331
   4   2p3/2  1/2  -2   3     -40.10461062        11721.475     0.333
   4   2p1/2  1/2   1   3     -40.73835951        61890.126    -0.332
   4   2p3/2  3/2  -2   3     -40.10445243        35186.791     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.49032639       -29940.792    -1.000
   4   3s1/2  1/2  -1   3      -4.48890353        29939.349     1.000
                                                     -1.443     0.000

   4   3p3/2 -3/2  -2  14      -2.38329577        -4284.629    -1.000
   4   3p3/2 -1/2  -2   4      -2.38282895        -1450.477    -0.317
   4   3p1/2 -1/2   1   5      -2.45908691        -7539.934     0.317
   4   3p3/2  1/2  -2   3      -2.38236780         1406.982     0.349
   4   3p1/2  1/2   1   3      -2.45955015         7583.754    -0.349
   4   3p3/2  3/2  -2   3      -2.38191211         4284.304     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.009
                                      (S)             2.018
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000166

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085319      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085451       345275.144     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831511       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831575        23350.209     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924642        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924660        -1182.321    -0.333
   5   2p1/2 -1/2   1   6      -4.01159987        -6010.468     0.333
   5   2p3/2  1/2  -2   3      -3.97924679         1182.355     0.333
   5   2p1/2  1/2   1   3      -4.01159968         6010.432    -0.333
   5   2p3/2  3/2  -2   2      -3.97924698         3547.015     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714362     -1761353.778    -0.992
   6   1s1/2  1/2  -1   2    -355.64714113      1761353.789     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980954      -154128.726    -0.999
   6   2s1/2  1/2  -1   2     -38.15980126       154128.759     0.999
                                                      0.033    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244307       -25845.897    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244054        -8615.429    -0.333
   6   2p1/2 -1/2   1   5     -31.71542749       -45066.961     0.332
   6   2p3/2  1/2  -2   3     -31.29243801         8615.170     0.333
   6   2p1/2  1/2   1   2     -31.71543000        45067.215    -0.332
   6   2p3/2  3/2  -2   2     -31.29243548        25845.902     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108273       -21256.175    -1.000
   6   3s1/2  1/2  -1   3      -3.39105581        21256.191     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731673        -2974.431    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730723         -991.971    -0.333
   6   3p1/2 -1/2   1   5      -1.70555838        -5200.382     0.333
   6   3p3/2  1/2  -2   3      -1.65729772          990.986     0.334
   6   3p1/2  1/2   1   3      -1.70556784         5201.360    -0.334
   6   3p3/2  3/2  -2   3      -1.65728823         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.060
                                      (S)             0.061
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000051

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465461     -2023733.576    -0.991
   7   1s1/2  1/2  -1   2    -392.05465308      2023733.573     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.01056126      -180158.279    -0.998
   7   2s1/2  1/2  -1   3     -43.01064274       180157.822     0.998
                                                     -0.457     0.000

   7   2p3/2 -3/2  -2   9     -35.61455960       -30276.011    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458071       -10090.961    -0.333
   7   2p1/2 -1/2   1   5     -36.13489099       -53014.234     0.332
   7   2p3/2  1/2  -2   3     -35.61460183        10093.020     0.333
   7   2p1/2  1/2   1   3     -36.13487033        53012.254    -0.332
   7   2p3/2  3/2  -2   2     -35.61462294        30275.933     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95331454       -25413.853    -1.000
   7   3s1/2  1/2  -1   3      -3.95352329        25414.014     1.000
                                                      0.160    -0.000

   7   3p3/2 -3/2  -2  14      -2.03449230        -3605.520    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455975        -1198.524    -0.336
   7   3p1/2 -1/2   1   5      -2.09618665        -6336.195     0.336
   7   3p3/2  1/2  -2   3      -2.03462735         1205.201     0.330
   7   3p1/2  1/2   1   3      -2.09611880         6329.478    -0.330
   7   3p3/2  3/2  -2   3      -2.03469510         3605.561     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.299
                                      (S)            -0.300
  *********************************************************


          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    -430.21954668     -2312162.273    -0.990
   8   1s1/2  1/2  -1   2    -430.21955364      2312162.037     0.990
                                                     -0.236     0.000

   8   2s1/2 -1/2  -1   7     -48.06329809      -209114.317    -0.998
   8   2s1/2  1/2  -1   3     -48.06474858       209106.240     0.998
                                                     -8.077     0.000

   8   2p3/2 -3/2  -2   9     -40.11814418       -35187.502    -0.998
   8   2p3/2 -1/2  -2   3     -40.11852246       -11711.354    -0.334
   8   2p1/2 -1/2   1   5     -40.75249664       -61900.498     0.333
   8   2p3/2  1/2  -2   3     -40.11890118        11746.619     0.331
   8   2p1/2  1/2   1   3     -40.75212630        61866.617    -0.330
   8   2p3/2  3/2  -2   3     -40.11928034        35186.138     0.998
                                                      0.021     0.000

   8   3s1/2 -1/2  -1  11      -4.50032348       -29951.432    -1.000
   8   3s1/2  1/2  -1   3      -4.50372411        29954.951     1.000
                                                      3.520    -0.000

   8   3p3/2 -3/2  -2  14      -2.39268829        -4287.574    -1.000
   8   3p3/2 -1/2  -2   4      -2.39375852        -1380.629    -0.371
   8   3p1/2 -1/2   1   5      -2.47171083        -7617.432     0.370
   8   3p3/2  1/2  -2   4      -2.39485911         1484.552     0.294
   8   3p1/2  1/2   1   4      -2.47060518         7512.714    -0.294
   8   3p3/2  3/2  -2   3      -2.39599279         4288.370     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.772
                                      (S)            -4.793
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000322


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324755449
                  INT       -0.0324755449     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000363608
                  INT       -0.0000363608     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008980
                  INT        0.0000008980     RAT   0.9999999999
 IT   2  charge   DNS       -0.0240567321
                  INT       -0.0240567321     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001171051
                  INT       -0.0001171051     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000214607
                  INT       -0.0000214607     RAT   1.0000000000
 IT   3  charge   DNS        0.0010829550
                  INT        0.0010829550     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007299307
                  INT       -0.0007299307     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000139514
                  INT        0.0000139514     RAT   1.0000000000
 IT   4  charge   DNS        0.0152212219
                  INT        0.0152212219     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007988113
                  INT       -0.0007988113     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000019624
                  INT       -0.0000019624     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303498
                  INT       -0.0329303498     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000418339
                  INT       -0.0000418339     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000431
                  INT       -0.0000000431     RAT   1.0000000001
 IT   6  charge   DNS       -0.0499935180
                  INT       -0.0499935180     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001856986
                  INT       -0.0001856986     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000037066
                  INT        0.0000037066     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436127891
                  INT       -0.0436127891     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000047556
                  INT       -0.0000047556     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000146354
                  INT       -0.0000146354     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277613405
                  INT       -0.0277613405     RAT   1.0000000000
 IT   8  spin     DNS        0.0012293296
                  INT        0.0012293296     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000763771
                  INT       -0.0000763771     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999996224
 <SCF>:     TOTDOSEF    30.2885853130  TOTDOSEFX   30.2885853130

 <CHRDNS>:  TOTNOS       8.9999996224  DQ          -0.0000003776
 <CHRDNS>:  TOTDOS      30.2885853130  TOTDOSX     30.2885853130


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000038 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69920490


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0003  -0.0001  -0.00000  0.00000    -0.37 s      0.00
  p    1.5606   1.5347    0.0030  -0.0002   0.00011 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0061   0.0002  -0.00031 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0013   0.0001  -0.00007  0.00000   -0.00
 sum   3.5359   2.9680    0.0107  -0.0000  -0.00027 -0.00000    -0.37 v+c   -0.37
 E_band         1.28631561 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.52 s      0.21
  p    2.6621   0.6619   -0.0048  -0.0001   0.00003 -0.00001    -0.01 ns    -0.00
  d   17.3150   2.6044   -0.1407  -0.0022   0.00672 -0.00008    -0.01 cor    0.21
  f    0.3788   0.0666    0.0013   0.0001  -0.00005  0.00000   -0.00
 sum  20.5216   3.8965   -0.1441  -0.0023   0.00670 -0.00009    -0.54 v+c   -0.34
 E_band         2.21885533 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0002  -0.00000  0.00000    -1.11 s      1.04
  p    2.4759   0.7278   -0.0027  -0.0003   0.00006 -0.00001    -0.00 ns    -0.01
  d   17.7896   3.5920   -0.0737  -0.0105   0.00257  0.00015     0.08 cor    1.04
  f    0.3654   0.0633    0.0012   0.0001  -0.00006  0.00000   -0.00
 sum  20.7914   4.9896   -0.0749  -0.0109   0.00257  0.00015    -1.04 v+c    0.00
 E_band         2.86839420 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.67 s      2.02
  p    2.4089   0.7692   -0.0017  -0.0004   0.00007 -0.00001    -0.00 ns    -0.01
  d   16.2502   4.5988    0.0508  -0.0202  -0.00434  0.00018     0.15 cor    2.01
  f    0.3523   0.0605    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  19.1715   6.0683    0.0505  -0.0208  -0.00433  0.00017    -1.52 v+c    0.48
 E_band         3.50216466 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0013   0.0001  -0.00000 -0.00000     0.26 s      0.01
  p    1.4920   1.5392    0.0033  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d    1.9190   0.3695   -0.0028  -0.0003   0.00022 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum   3.9890   3.0118    0.0014  -0.0004   0.00018 -0.00000     0.27 v+c    0.27
 E_band         1.26495937 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0011  -0.0000  -0.00000  0.00000    -0.15 s      0.06
  p    2.0716   0.7246    0.0014  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   11.9302   2.5905    0.0501  -0.0006  -0.00226  0.00002     0.01 cor    0.06
  f    0.3698   0.0687   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  14.5884   3.9358    0.0523  -0.0010  -0.00231  0.00002    -0.13 v+c   -0.07
 E_band         2.16196901 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0012   0.0000  -0.00000 -0.00000     0.14 s     -0.30
  p    1.9746   0.7830    0.0018  -0.0002  -0.00007  0.00000     0.00 ns     0.00
  d   16.7910   3.5852    0.0911   0.0033  -0.00293 -0.00010    -0.04 cor   -0.30
  f    0.3550   0.0657   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  19.3397   5.0266    0.0937   0.0030  -0.00299 -0.00009     0.11 v+c   -0.19
 E_band         2.80457832 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0011   0.0005  -0.00000 -0.00000     2.74 s     -4.79
  p    1.9596   0.8148    0.0011   0.0005  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2772   4.6079    0.1130   0.0474   0.01604 -0.00066    -0.45 cor   -4.77
  f    0.3409   0.0627   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.8026   6.1069    0.1149   0.0483   0.01600 -0.00067     2.28 v+c   -2.49
 E_band         3.45569000 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2886   9.0000             0.0035           -0.00010
 E_band         4.88406416 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968041603395250     
 <SCF>:   QEL    21.896543881286519     
 <SCF>:   QEL    22.989640801646562     
 <SCF>:   QEL    24.068281143553577     
 <SCF>:   QEL    13.011771262406624     
 <SCF>:   QEL    21.935752235194581     
 <SCF>:   QEL    23.026559086542605     
 <SCF>:   QEL    24.106869165670233     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211418

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  2.1932D-06     B =  1.1443D-06
     rms-error for type  2:  V =  4.8205D-06     B =  1.7613D-05
     rms-error for type  3:  V =  4.2416D-06     B =  3.8472D-05
     rms-error for type  4:  V =  5.3037D-06     B =  3.5470D-06
     rms-error for type  5:  V =  4.6200D-06     B =  5.5613D-06
     rms-error for type  6:  V =  3.2320D-06     B =  8.4379D-06
     rms-error for type  7:  V =  4.5266D-06     B =  3.4063D-05
     rms-error for type  8:  V =  1.3477D-05     B =  7.6818D-05
     iter. 124     average:  V =  1.3477D-05     B =  7.6818D-05

     execution time for last iteration        13.732 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 124 ERR 0.135E-04 0.768E-04 EF  0.69920  0.00000 D  30.289 M   0.0035  -0.0001
     ETOT      -3090.30211418    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388231     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622561     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689053
          Ti     2  22   2  p  3/2     -31.266053     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638477     6    18    core     -

          V      3  23   1  s  1/2    -392.031519     2     2    core     -
          V      3  23   2  s  1/2     -42.986887     2     4    core     -
          V      3  23   2  p  1/2     -36.111242
          V      3  23   2  p  3/2     -35.590950     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016046     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204702     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050070     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738288
          Cr     4  24   2  p  3/2     -40.104696     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489615     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459313
          Cr     4  24   3  p  3/2      -2.382604     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647145     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159806     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715430
          Ti     6  22   2  p  3/2     -31.292440     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391069     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657302     6    18    core     -

          V      7  23   1  s  1/2    -392.054658     2     2    core     -
          V      7  23   2  s  1/2     -43.010603     2     4    core     -
          V      7  23   2  p  1/2     -36.134882
          V      7  23   2  p  3/2     -35.614593     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096153
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219561     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064027     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752316
          Cr     8  24   2  p  3/2     -40.118717     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502024     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471126
          Cr     8  24   3  p  3/2      -2.394341     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823285      -345271.651    -0.997
   1   1s1/2  1/2  -1   2    -109.38822840       345271.654     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162413       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75161918        23337.708     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238599        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238405        -1181.520    -0.333
   1   2p1/2 -1/2   1   5      -3.99470584        -6005.256     0.333
   1   2p3/2  1/2  -2   2      -3.96238210         1181.163     0.333
   1   2p1/2  1/2   1   2      -3.99470778         6005.613    -0.333
   1   2p3/2  3/2  -2   2      -3.96238015         3544.024     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    -355.62256139     -1761355.426    -0.992
   2   1s1/2  1/2  -1   2    -355.62256013      1761355.432     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13323154      -154129.677    -0.999
   2   2s1/2  1/2  -1   2     -38.13318479       154129.926     0.999
                                                      0.250    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607179       -25846.412    -0.998
   2   2p3/2 -1/2  -2   4     -31.26605934        -8616.115    -0.333
   2   2p1/2 -1/2   1   5     -31.68904715       -45067.427     0.332
   2   2p3/2  1/2  -2   3     -31.26604689         8614.841     0.333
   2   2p1/2  1/2   1   3     -31.68905936        45068.659    -0.332
   2   2p3/2  3/2  -2   2     -31.26603443        25846.455     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37056565       -21222.684    -1.000
   2   3s1/2  1/2  -1   3      -3.37043025        21222.638     1.000
                                                     -0.046     0.000

   2   3p3/2 -3/2  -2  14      -1.63854322        -2966.700    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849870         -991.216    -0.331
   2   3p1/2 -1/2   1   5      -1.68655706        -5185.353     0.331
   2   3p3/2  1/2  -2   3      -1.63845426          986.598     0.336
   2   3p1/2  1/2   1   3      -1.68660159         5189.981    -0.336
   2   3p3/2  3/2  -2   3      -1.63840990         2966.687     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.207
                                      (S)             0.209
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000096

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151958     -2023733.282    -0.991
   3   1s1/2  1/2  -1   2    -392.03151746      2023733.320     0.991
                                                      0.037    -0.000

   3   2s1/2 -1/2  -1   7     -42.98701909      -180157.229    -0.998
   3   2s1/2  1/2  -1   3     -42.98675515       180158.678     0.998
                                                      1.449    -0.000

   3   2p3/2 -3/2  -2   9     -35.59105407       -30275.977    -0.998
   3   2p3/2 -1/2  -2   3     -35.59098470       -10095.417    -0.332
   3   2p1/2 -1/2   1   5     -36.11120835       -53010.221     0.331
   3   2p3/2  1/2  -2   3     -35.59091534        10088.653     0.333
   3   2p1/2  1/2   1   3     -36.11127626        53016.736    -0.332
   3   2p3/2  3/2  -2   3     -35.59084601        30276.222     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93400336       -25388.891    -1.000
   3   3s1/2  1/2  -1   3      -3.93331728        25388.439     1.000
                                                     -0.452     0.000

   3   3p3/2 -3/2  -2  14      -2.01638125        -3599.434    -1.000
   3   3p3/2 -1/2  -2   4      -2.01615581        -1211.026    -0.323
   3   3p1/2 -1/2   1   5      -2.07736732        -6311.094     0.323
   3   3p3/2  1/2  -2   3      -2.01593202         1188.914     0.343
   3   3p1/2  1/2   1   3      -2.07759178         6333.310    -0.343
   3   3p3/2  3/2  -2   3      -2.01570984         3599.327     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.029
                                      (S)             1.034
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000201

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20470485     -2312159.439    -0.990
   4   1s1/2  1/2  -1   2    -430.20469967      2312159.541     0.990
                                                      0.102    -0.000

   4   2s1/2 -1/2  -1   7     -48.05037209      -209107.374    -0.998
   4   2s1/2  1/2  -1   3     -48.04976706       209110.732     0.998
                                                      3.358    -0.000

   4   2p3/2 -3/2  -2   9     -40.10493286       -35186.228    -0.998
   4   2p3/2 -1/2  -2   3     -40.10477455       -11736.213    -0.332
   4   2p1/2 -1/2   1   5     -40.73821049       -61875.971     0.331
   4   2p3/2  1/2  -2   3     -40.10461631        11721.478     0.333
   4   2p1/2  1/2   1   3     -40.73836525        61890.131    -0.332
   4   2p3/2  3/2  -2   3     -40.10445815        35186.795     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.49032634       -29940.797    -1.000
   4   3s1/2  1/2  -1   3      -4.48890371        29939.354     1.000
                                                     -1.443     0.000

   4   3p3/2 -3/2  -2  14      -2.38329571        -4284.630    -1.000
   4   3p3/2 -1/2  -2   4      -2.38282896        -1450.473    -0.317
   4   3p1/2 -1/2   1   5      -2.45908701        -7539.939     0.317
   4   3p3/2  1/2  -2   3      -2.38236788         1406.985     0.349
   4   3p1/2  1/2   1   3      -2.45955017         7583.752    -0.349
   4   3p3/2  3/2  -2   3      -2.38191227         4284.304     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.009
                                      (S)             2.018
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000166

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085317      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085449       345275.144     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831508       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831573        23350.209     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924639        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924658        -1182.321    -0.333
   5   2p1/2 -1/2   1   6      -4.01159984        -6010.468     0.333
   5   2p3/2  1/2  -2   3      -3.97924676         1182.355     0.333
   5   2p1/2  1/2   1   3      -4.01159965         6010.432    -0.333
   5   2p3/2  3/2  -2   2      -3.97924695         3547.015     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    -355.64714669     -1761353.781    -0.992
   6   1s1/2  1/2  -1   2    -355.64714422      1761353.792     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981042      -154128.730    -0.999
   6   2s1/2  1/2  -1   2     -38.15980219       154128.763     0.999
                                                      0.033    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244418       -25845.898    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244166        -8615.429    -0.333
   6   2p1/2 -1/2   1   5     -31.71542865       -45066.963     0.332
   6   2p3/2  1/2  -2   3     -31.29243915         8615.171     0.333
   6   2p1/2  1/2   1   2     -31.71543114        45067.215    -0.332
   6   2p3/2  3/2  -2   2     -31.29243664        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108258       -21256.175    -1.000
   6   3s1/2  1/2  -1   3      -3.39105582        21256.191     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731659        -2974.431    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730714         -991.968    -0.333
   6   3p1/2 -1/2   1   5      -1.70555835        -5200.385     0.333
   6   3p3/2  1/2  -2   3      -1.65729769          990.989     0.334
   6   3p1/2  1/2   1   3      -1.70556776         5201.357    -0.334
   6   3p3/2  3/2  -2   3      -1.65728825         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.060
                                      (S)             0.061
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000051

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465845     -2023733.580    -0.991
   7   1s1/2  1/2  -1   2    -392.05465692      2023733.577     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01056159      -180158.289    -0.998
   7   2s1/2  1/2  -1   3     -43.01064485       180157.822     0.998
                                                     -0.467     0.000

   7   2p3/2 -3/2  -2   9     -35.61456040       -30276.013    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458198       -10090.939    -0.333
   7   2p1/2 -1/2   1   5     -36.13489275       -53014.258     0.332
   7   2p3/2  1/2  -2   3     -35.61460357        10093.044     0.333
   7   2p1/2  1/2   1   3     -36.13487163        53012.233    -0.332
   7   2p3/2  3/2  -2   2     -35.61462515        30275.933     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95331214       -25413.852    -1.000
   7   3s1/2  1/2  -1   3      -3.95352554        25414.016     1.000
                                                      0.164    -0.000

   7   3p3/2 -3/2  -2  14      -2.03448996        -3605.520    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455892        -1198.450    -0.336
   7   3p1/2 -1/2   1   5      -2.09618735        -6336.270     0.336
   7   3p3/2  1/2  -2   3      -2.03462803         1205.277     0.330
   7   3p1/2  1/2   1   3      -2.09611798         6329.403    -0.330
   7   3p3/2  3/2  -2   3      -2.03469730         3605.561     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.305
                                      (S)            -0.307
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000039

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21955747     -2312162.282    -0.990
   8   1s1/2  1/2  -1   2    -430.21956440      2312162.048     0.990
                                                     -0.235     0.000

   8   2s1/2 -1/2  -1   7     -48.06330597      -209114.309    -0.998
   8   2s1/2  1/2  -1   3     -48.06474854       209106.276     0.998
                                                     -8.033     0.000

   8   2p3/2 -3/2  -2   9     -40.11815199       -35187.501    -0.998
   8   2p3/2 -1/2  -2   3     -40.11852820       -11711.450    -0.334
   8   2p1/2 -1/2   1   5     -40.75250038       -61900.411     0.333
   8   2p3/2  1/2  -2   3     -40.11890485        11746.524     0.331
   8   2p1/2  1/2   1   3     -40.75213207        61866.715    -0.330
   8   2p3/2  3/2  -2   3     -40.11928194        35186.145     0.998
                                                      0.021     0.000

   8   3s1/2 -1/2  -1  11      -4.50033284       -29951.444    -1.000
   8   3s1/2  1/2  -1   3      -4.50371486        29954.944     1.000
                                                      3.501    -0.000

   8   3p3/2 -3/2  -2  14      -2.39269741        -4287.576    -1.000
   8   3p3/2 -1/2  -2   4      -2.39376195        -1380.878    -0.370
   8   3p1/2 -1/2   1   5      -2.47170755        -7617.182     0.370
   8   3p3/2  1/2  -2   4      -2.39485652         1484.231     0.294
   8   3p1/2  1/2   1   4      -2.47060794         7513.037    -0.294
   8   3p3/2  3/2  -2   3      -2.39598382         4288.368     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.746
                                      (S)            -4.766
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000321


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324755388
                  INT       -0.0324755388     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000361712
                  INT       -0.0000361712     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008952
                  INT        0.0000008952     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240567706
                  INT       -0.0240567706     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001160374
                  INT       -0.0001160374     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000213706
                  INT       -0.0000213706     RAT   1.0000000000
 IT   3  charge   DNS        0.0010829499
                  INT        0.0010829499     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007262639
                  INT       -0.0007262639     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000138789
                  INT        0.0000138789     RAT   1.0000000000
 IT   4  charge   DNS        0.0152212695
                  INT        0.0152212695     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007957153
                  INT       -0.0007957153     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000020013
                  INT       -0.0000020013     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303444
                  INT       -0.0329303444     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000416139
                  INT       -0.0000416139     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000376
                  INT       -0.0000000376     RAT   1.0000000020
 IT   6  charge   DNS       -0.0499935029
                  INT       -0.0499935029     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001846413
                  INT       -0.0001846413     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000037090
                  INT        0.0000037090     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436127667
                  INT       -0.0436127667     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000033143
                  INT       -0.0000033143     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000146453
                  INT       -0.0000146453     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277614035
                  INT       -0.0277614035     RAT   1.0000000000
 IT   8  spin     DNS        0.0012234664
                  INT        0.0012234664     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000760058
                  INT       -0.0000760058     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999968773
 <SCF>:     TOTDOSEF    30.2886086297  TOTDOSEFX   30.2886086297

 <CHRDNS>:  TOTNOS       8.9999968773  DQ          -0.0000031227
 <CHRDNS>:  TOTDOS      30.2886086297  TOTDOSX     30.2886086297


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000312 els.
 E_F CORRECTION      0.00000010
 NEW FERMI ENERGY    0.69920501


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0003  -0.0001  -0.00000  0.00000    -0.37 s      0.00
  p    1.5606   1.5347    0.0030  -0.0002   0.00011 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0061   0.0002  -0.00031 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0013   0.0001  -0.00007  0.00000   -0.00
 sum   3.5359   2.9680    0.0107  -0.0000  -0.00027 -0.00000    -0.37 v+c   -0.37
 E_band         1.28631589 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.52 s      0.21
  p    2.6621   0.6619   -0.0048  -0.0001   0.00003 -0.00001    -0.01 ns    -0.00
  d   17.3150   2.6044   -0.1401  -0.0021   0.00669 -0.00008    -0.01 cor    0.21
  f    0.3788   0.0666    0.0013   0.0001  -0.00005  0.00000   -0.00
 sum  20.5216   3.8965   -0.1435  -0.0022   0.00667 -0.00009    -0.54 v+c   -0.33
 E_band         2.21885559 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0002  -0.00000  0.00000    -1.10 s      1.03
  p    2.4759   0.7278   -0.0026  -0.0003   0.00006 -0.00001    -0.00 ns    -0.01
  d   17.7896   3.5920   -0.0735  -0.0105   0.00256  0.00015     0.08 cor    1.03
  f    0.3654   0.0633    0.0012   0.0001  -0.00006  0.00000   -0.00
 sum  20.7914   4.9896   -0.0748  -0.0109   0.00256  0.00015    -1.03 v+c   -0.00
 E_band         2.86839469 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.67 s      2.02
  p    2.4089   0.7692   -0.0017  -0.0004   0.00006 -0.00001    -0.00 ns    -0.01
  d   16.2502   4.5988    0.0508  -0.0201  -0.00436  0.00018     0.15 cor    2.01
  f    0.3523   0.0605    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  19.1715   6.0683    0.0505  -0.0208  -0.00434  0.00017    -1.52 v+c    0.49
 E_band         3.50216441 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0013   0.0001  -0.00000 -0.00000     0.26 s      0.01
  p    1.4920   1.5392    0.0032  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d    1.9190   0.3695   -0.0028  -0.0003   0.00022 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum   3.9890   3.0118    0.0014  -0.0004   0.00018 -0.00000     0.27 v+c    0.27
 E_band         1.26495974 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0011  -0.0000  -0.00000  0.00000    -0.14 s      0.06
  p    2.0716   0.7246    0.0014  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   11.9302   2.5905    0.0499  -0.0006  -0.00226  0.00002     0.01 cor    0.06
  f    0.3698   0.0687   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  14.5884   3.9358    0.0521  -0.0010  -0.00231  0.00002    -0.13 v+c   -0.07
 E_band         2.16196948 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0012   0.0000  -0.00000 -0.00000     0.15 s     -0.31
  p    1.9746   0.7830    0.0018  -0.0002  -0.00007  0.00000     0.00 ns     0.00
  d   16.7910   3.5852    0.0908   0.0033  -0.00292 -0.00010    -0.04 cor   -0.31
  f    0.3550   0.0657   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  19.3397   5.0266    0.0934   0.0030  -0.00298 -0.00010     0.11 v+c   -0.19
 E_band         2.80457860 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0011   0.0005  -0.00000 -0.00000     2.73 s     -4.77
  p    1.9596   0.8148    0.0011   0.0005  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2773   4.6079    0.1125   0.0472   0.01594 -0.00066    -0.45 cor   -4.75
  f    0.3409   0.0627   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.8026   6.1069    0.1144   0.0480   0.01590 -0.00067     2.27 v+c   -2.48
 E_band         3.45569133 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2886   9.0000             0.0034           -0.00010
 E_band         4.88406495 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968041715292994     
 <SCF>:   QEL    21.896543698805093     
 <SCF>:   QEL    22.989640910562677     
 <SCF>:   QEL    24.068279766102986     
 <SCF>:   QEL    13.011771634086145     
 <SCF>:   QEL    21.935752462290555     
 <SCF>:   QEL    23.026558767332318     
 <SCF>:   QEL    24.106870408173013     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211418

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  5.2944D-06     B =  1.1971D-06
     rms-error for type  2:  V =  3.5117D-06     B =  1.4942D-05
     rms-error for type  3:  V =  6.3311D-06     B =  3.4682D-05
     rms-error for type  4:  V =  1.1873D-05     B =  6.3159D-06
     rms-error for type  5:  V =  3.7424D-06     B =  5.2845D-06
     rms-error for type  6:  V =  1.8891D-06     B =  8.2611D-06
     rms-error for type  7:  V =  3.7346D-06     B =  2.8697D-05
     rms-error for type  8:  V =  1.5416D-06     B =  7.4653D-05
     iter. 125     average:  V =  1.1873D-05     B =  7.4653D-05

     execution time for last iteration        13.851 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 125 ERR 0.119E-04 0.747E-04 EF  0.69921  0.00000 D  30.289 M   0.0034  -0.0001
     ETOT      -3090.30211418    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622574     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133213     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689059
          Ti     2  22   2  p  3/2     -31.266059     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638477     6    18    core     -

          V      3  23   1  s  1/2    -392.031532     2     2    core     -
          V      3  23   2  s  1/2     -42.986892     2     4    core     -
          V      3  23   2  p  1/2     -36.111249
          V      3  23   2  p  3/2     -35.590956     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016046     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204723     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050078     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738297
          Cr     4  24   2  p  3/2     -40.104705     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489615     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459313
          Cr     4  24   3  p  3/2      -2.382604     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647151     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391069     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657302     6    18    core     -

          V      7  23   1  s  1/2    -392.054664     2     2    core     -
          V      7  23   2  s  1/2     -43.010605     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614595     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096152
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219579     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064034     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752324
          Cr     8  24   2  p  3/2     -40.118725     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502024     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471126
          Cr     8  24   3  p  3/2      -2.394341     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823440      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38822998       345271.656     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162398       -23337.711    -1.000
   1   2s1/2  1/2  -1   2      -6.75161906        23337.709     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238594        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238401        -1181.519    -0.333
   1   2p1/2 -1/2   1   5      -3.99470581        -6005.258     0.333
   1   2p3/2  1/2  -2   2      -3.96238207         1181.164     0.333
   1   2p1/2  1/2   1   2      -3.99470775         6005.613    -0.333
   1   2p3/2  3/2  -2   2      -3.96238013         3544.025     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    -355.62257432     -1761355.437    -0.992
   2   1s1/2  1/2  -1   2    -355.62257310      1761355.443     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13323600      -154129.694    -0.999
   2   2s1/2  1/2  -1   2     -38.13319009       154129.939     0.999
                                                      0.245    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607720       -25846.416    -0.998
   2   2p3/2 -1/2  -2   4     -31.26606498        -8616.105    -0.333
   2   2p1/2 -1/2   1   5     -31.68905307       -45067.444     0.332
   2   2p3/2  1/2  -2   3     -31.26605275         8614.853     0.333
   2   2p1/2  1/2   1   3     -31.68906507        45068.653    -0.332
   2   2p3/2  3/2  -2   2     -31.26604052        25846.458     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37056445       -21222.688    -1.000
   2   3s1/2  1/2  -1   3      -3.37043155        21222.642     1.000
                                                     -0.046     0.000

   2   3p3/2 -3/2  -2  14      -1.63854199        -2966.700    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849829         -991.173    -0.331
   2   3p1/2 -1/2   1   5      -1.68655750        -5185.398     0.331
   2   3p3/2  1/2  -2   3      -1.63845468          986.641     0.336
   2   3p1/2  1/2   1   3      -1.68660119         5189.940    -0.335
   2   3p3/2  3/2  -2   3      -1.63841115         2966.688     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.203
                                      (S)             0.204
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000094

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03153313     -2023733.295    -0.991
   3   1s1/2  1/2  -1   2    -392.03153104      2023733.331     0.991
                                                      0.037    -0.000

   3   2s1/2 -1/2  -1   7     -42.98702249      -180157.256    -0.998
   3   2s1/2  1/2  -1   3     -42.98676229       180158.684     0.998
                                                      1.428    -0.000

   3   2p3/2 -3/2  -2   9     -35.59105879       -30275.982    -0.998
   3   2p3/2 -1/2  -2   3     -35.59099041       -10095.370    -0.332
   3   2p1/2 -1/2   1   5     -36.11121510       -53010.274     0.331
   3   2p3/2  1/2  -2   3     -35.59092203        10088.702     0.333
   3   2p1/2  1/2   1   3     -36.11128205        53016.697    -0.332
   3   2p3/2  3/2  -2   3     -35.59085368        30276.224     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93399855       -25388.892    -1.000
   3   3s1/2  1/2  -1   3      -3.93332221        25388.447     1.000
                                                     -0.445     0.000

   3   3p3/2 -3/2  -2  14      -2.01637651        -3599.434    -1.000
   3   3p3/2 -1/2  -2   4      -2.01615429        -1210.864    -0.324
   3   3p1/2 -1/2   1   5      -2.07736891        -6311.259     0.323
   3   3p3/2  1/2  -2   3      -2.01593368         1189.066     0.343
   3   3p1/2  1/2   1   3      -2.07759018         6333.159    -0.343
   3   3p3/2  3/2  -2   3      -2.01571463         3599.329     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.014
                                      (S)             1.020
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000198

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20472529     -2312159.457    -0.990
   4   1s1/2  1/2  -1   2    -430.20472015      2312159.560     0.990
                                                      0.102    -0.000

   4   2s1/2 -1/2  -1   7     -48.05038013      -209107.400    -0.998
   4   2s1/2  1/2  -1   3     -48.04977533       209110.757     0.998
                                                      3.357    -0.000

   4   2p3/2 -3/2  -2   9     -40.10494233       -35186.234    -0.998
   4   2p3/2 -1/2  -2   3     -40.10478408       -11736.212    -0.332
   4   2p1/2 -1/2   1   5     -40.73822021       -61875.985     0.331
   4   2p3/2  1/2  -2   3     -40.10462591        11721.483     0.333
   4   2p1/2  1/2   1   3     -40.73837490        61890.138    -0.332
   4   2p3/2  3/2  -2   3     -40.10446782        35186.800     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.49032629       -29940.804    -1.000
   4   3s1/2  1/2  -1   3      -4.48890418        29939.362     1.000
                                                     -1.442     0.000

   4   3p3/2 -3/2  -2  14      -2.38329563        -4284.631    -1.000
   4   3p3/2 -1/2  -2   4      -2.38282906        -1450.465    -0.317
   4   3p1/2 -1/2   1   5      -2.45908730        -7539.951     0.317
   4   3p3/2  1/2  -2   3      -2.38236815         1406.993     0.349
   4   3p1/2  1/2   1   3      -2.45955028         7583.747    -0.349
   4   3p3/2  3/2  -2   3      -2.38191270         4284.306     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.008
                                      (S)             2.017
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000166

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085312      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085443       345275.144     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831501       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831566        23350.208     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924631        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924650        -1182.321    -0.333
   5   2p1/2 -1/2   1   6      -4.01159977        -6010.468     0.333
   5   2p3/2  1/2  -2   3      -3.97924669         1182.356     0.333
   5   2p1/2  1/2   1   3      -4.01159957         6010.432    -0.333
   5   2p3/2  3/2  -2   2      -3.97924688         3547.015     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    -355.64715177     -1761353.786    -0.992
   6   1s1/2  1/2  -1   2    -355.64714934      1761353.797     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981185      -154128.736    -0.999
   6   2s1/2  1/2  -1   2     -38.15980371       154128.769     0.999
                                                      0.033    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244599       -25845.899    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244350        -8615.428    -0.333
   6   2p1/2 -1/2   1   5     -31.71543055       -45066.967     0.332
   6   2p3/2  1/2  -2   3     -31.29244102         8615.173     0.333
   6   2p1/2  1/2   1   2     -31.71543300        45067.217    -0.332
   6   2p3/2  3/2  -2   2     -31.29243854        25845.904     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108230       -21256.176    -1.000
   6   3s1/2  1/2  -1   3      -3.39105583        21256.192     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731631        -2974.431    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730696         -991.963    -0.333
   6   3p1/2 -1/2   1   5      -1.70555828        -5200.391     0.333
   6   3p3/2  1/2  -2   3      -1.65729762          990.994     0.334
   6   3p1/2  1/2   1   3      -1.70556759         5201.352    -0.334
   6   3p3/2  3/2  -2   3      -1.65728828         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.059
                                      (S)             0.060
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000050

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466488     -2023733.587    -0.991
   7   1s1/2  1/2  -1   2    -392.05466337      2023733.583     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01056210      -180158.306    -0.998
   7   2s1/2  1/2  -1   3     -43.01064849       180157.821     0.998
                                                     -0.484     0.000

   7   2p3/2 -3/2  -2   9     -35.61456171       -30276.016    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458412       -10090.899    -0.333
   7   2p1/2 -1/2   1   5     -36.13489573       -53014.300     0.332
   7   2p3/2  1/2  -2   3     -35.61460652        10093.084     0.333
   7   2p1/2  1/2   1   3     -36.13487381        53012.198    -0.332
   7   2p3/2  3/2  -2   2     -35.61462893        30275.934     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95330799       -25413.851    -1.000
   7   3s1/2  1/2  -1   3      -3.95352950        25414.020     1.000
                                                      0.169    -0.000

   7   3p3/2 -3/2  -2  14      -2.03448590        -3605.520    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455749        -1198.321    -0.336
   7   3p1/2 -1/2   1   5      -2.09618861        -6336.400     0.336
   7   3p3/2  1/2  -2   3      -2.03462926         1205.409     0.330
   7   3p1/2  1/2   1   3      -2.09611659         6329.270    -0.330
   7   3p3/2  3/2  -2   3      -2.03470119         3605.562     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.317
                                      (S)            -0.319
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000041

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957547     -2312162.298    -0.990
   8   1s1/2  1/2  -1   2    -430.21958235      2312162.066     0.990
                                                     -0.232     0.000

   8   2s1/2 -1/2  -1   7     -48.06331956      -209114.293    -0.998
   8   2s1/2  1/2  -1   3     -48.06474803       209106.338     0.998
                                                     -7.954     0.000

   8   2p3/2 -3/2  -2   9     -40.11816534       -35187.500    -0.998
   8   2p3/2 -1/2  -2   3     -40.11853788       -11711.623    -0.334
   8   2p1/2 -1/2   1   5     -40.75250652       -61900.257     0.333
   8   2p3/2  1/2  -2   3     -40.11891085        11746.353     0.331
   8   2p1/2  1/2   1   3     -40.75214180        61866.890    -0.330
   8   2p3/2  3/2  -2   3     -40.11928425        35186.157     0.998
                                                      0.020     0.000

   8   3s1/2 -1/2  -1  11      -4.50034946       -29951.465    -1.000
   8   3s1/2  1/2  -1   3      -4.50369841        29954.932     1.000
                                                      3.467    -0.000

   8   3p3/2 -3/2  -2  14      -2.39271360        -4287.581    -1.000
   8   3p3/2 -1/2  -2   4      -2.39376802        -1381.322    -0.370
   8   3p1/2 -1/2   1   5      -2.47170170        -7616.736     0.370
   8   3p3/2  1/2  -2   4      -2.39485190         1483.662     0.295
   8   3p1/2  1/2   1   4      -2.47061282         7513.612    -0.294
   8   3p3/2  3/2  -2   3      -2.39596786         4288.365     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.699
                                      (S)            -4.720
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000318


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324755492
                  INT       -0.0324755492     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000358337
                  INT       -0.0000358337     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008903
                  INT        0.0000008903     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240567281
                  INT       -0.0240567281     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001141552
                  INT       -0.0001141552     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000212093
                  INT       -0.0000212093     RAT   1.0000000000
 IT   3  charge   DNS        0.0010829541
                  INT        0.0010829541     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007197516
                  INT       -0.0007197516     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000137508
                  INT        0.0000137508     RAT   1.0000000000
 IT   4  charge   DNS        0.0152213098
                  INT        0.0152213098     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007901914
                  INT       -0.0007901914     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000020695
                  INT       -0.0000020695     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303446
                  INT       -0.0329303446     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000412229
                  INT       -0.0000412229     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000280
                  INT       -0.0000000280     RAT   1.0000000018
 IT   6  charge   DNS       -0.0499935134
                  INT       -0.0499935134     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001827624
                  INT       -0.0001827624     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000037128
                  INT        0.0000037128     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436127864
                  INT       -0.0436127864     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000007777
                  INT       -0.0000007777     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000146610
                  INT       -0.0000146610     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277616260
                  INT       -0.0277616260     RAT   1.0000000000
 IT   8  spin     DNS        0.0012130415
                  INT        0.0012130415     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000753454
                  INT       -0.0000753454     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999948167
 <SCF>:     TOTDOSEF    30.2886151303  TOTDOSEFX   30.2886151303

 <CHRDNS>:  TOTNOS       8.9999948167  DQ          -0.0000051833
 <CHRDNS>:  TOTDOS      30.2886151303  TOTDOSX     30.2886151303


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000518 els.
 E_F CORRECTION      0.00000017
 NEW FERMI ENERGY    0.69920518


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0003  -0.0001  -0.00000  0.00000    -0.36 s      0.00
  p    1.5606   1.5347    0.0030  -0.0002   0.00011 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0060   0.0002  -0.00031 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0013   0.0001  -0.00007  0.00000   -0.00
 sum   3.5359   2.9680    0.0106  -0.0000  -0.00027 -0.00000    -0.37 v+c   -0.37
 E_band         1.28631631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.51 s      0.20
  p    2.6621   0.6619   -0.0047  -0.0001   0.00003 -0.00001    -0.01 ns    -0.00
  d   17.3150   2.6044   -0.1392  -0.0021   0.00663 -0.00008    -0.01 cor    0.20
  f    0.3788   0.0666    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.5216   3.8965   -0.1425  -0.0022   0.00661 -0.00009    -0.53 v+c   -0.33
 E_band         2.21885583 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0002  -0.00000  0.00000    -1.09 s      1.02
  p    2.4759   0.7278   -0.0026  -0.0003   0.00006 -0.00001    -0.00 ns    -0.01
  d   17.7896   3.5920   -0.0733  -0.0104   0.00254  0.00015     0.08 cor    1.01
  f    0.3654   0.0633    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.7914   4.9896   -0.0746  -0.0107   0.00254  0.00014    -1.02 v+c   -0.00
 E_band         2.86839470 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1601   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.67 s      2.02
  p    2.4089   0.7692   -0.0017  -0.0004   0.00006 -0.00001    -0.00 ns    -0.01
  d   16.2502   4.5988    0.0508  -0.0201  -0.00437  0.00018     0.15 cor    2.01
  f    0.3523   0.0605    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  19.1715   6.0683    0.0505  -0.0207  -0.00436  0.00017    -1.52 v+c    0.49
 E_band         3.50216524 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0013   0.0001  -0.00000 -0.00000     0.26 s      0.01
  p    1.4920   1.5392    0.0032  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d    1.9190   0.3695   -0.0027  -0.0003   0.00022 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum   3.9890   3.0118    0.0013  -0.0004   0.00018  0.00000     0.26 v+c    0.27
 E_band         1.26496033 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0011  -0.0000  -0.00000  0.00000    -0.14 s      0.06
  p    2.0716   0.7246    0.0014  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   11.9302   2.5905    0.0496  -0.0006  -0.00225  0.00002     0.01 cor    0.06
  f    0.3698   0.0687   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  14.5884   3.9358    0.0518  -0.0010  -0.00230  0.00002    -0.13 v+c   -0.07
 E_band         2.16197000 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0011   0.0000  -0.00000 -0.00000     0.16 s     -0.32
  p    1.9746   0.7830    0.0018  -0.0002  -0.00007  0.00000     0.00 ns     0.00
  d   16.7910   3.5852    0.0904   0.0034  -0.00290 -0.00010    -0.04 cor   -0.32
  f    0.3550   0.0657   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  19.3397   5.0266    0.0929   0.0031  -0.00296 -0.00010     0.12 v+c   -0.20
 E_band         2.80457929 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0011   0.0005  -0.00000 -0.00000     2.70 s     -4.72
  p    1.9596   0.8148    0.0011   0.0005  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2773   4.6079    0.1115   0.0467   0.01577 -0.00066    -0.45 cor   -4.70
  f    0.3409   0.0627   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.8027   6.1069    0.1135   0.0476   0.01573 -0.00066     2.25 v+c   -2.45
 E_band         3.45569308 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2886   9.0000             0.0034           -0.00010
 E_band         4.88406624 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968041766990609     
 <SCF>:   QEL    21.896543061205367     
 <SCF>:   QEL    22.989639640780034     
 <SCF>:   QEL    24.068279824483334     
 <SCF>:   QEL    13.011772168195394     
 <SCF>:   QEL    21.935752413623923     
 <SCF>:   QEL    23.026558717474867     
 <SCF>:   QEL    24.106871645204251     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10687   0.10687   0.00000    2   0.00714  -0.00501

     total energy       -3090.30211417

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  7.0245D-06     B =  1.4395D-06
     rms-error for type  2:  V =  4.5236D-06     B =  1.0333D-05
     rms-error for type  3:  V =  7.9865D-06     B =  2.8084D-05
     rms-error for type  4:  V =  8.0145D-06     B =  1.1589D-05
     rms-error for type  5:  V =  4.9438D-06     B =  4.8152D-06
     rms-error for type  6:  V =  3.1949D-06     B =  7.9800D-06
     rms-error for type  7:  V =  8.7284D-06     B =  1.9314D-05
     rms-error for type  8:  V =  1.5883D-05     B =  7.0864D-05
     iter. 126     average:  V =  1.5883D-05     B =  7.0864D-05

     execution time for last iteration        13.731 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 126 ERR 0.159E-04 0.709E-04 EF  0.69921  0.00000 D  30.289 M   0.0034  -0.0001
     ETOT      -3090.30211417    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388233     2     2    core     -
          Al     1  13   2  s  1/2      -6.751621     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622577     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689061
          Ti     2  22   2  p  3/2     -31.266060     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638477     6    18    core     -

          V      3  23   1  s  1/2    -392.031536     2     2    core     -
          V      3  23   2  s  1/2     -42.986894     2     4    core     -
          V      3  23   2  p  1/2     -36.111250
          V      3  23   2  p  3/2     -35.590958     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016046     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204728     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050080     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738300
          Cr     4  24   2  p  3/2     -40.104708     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489615     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459313
          Cr     4  24   3  p  3/2      -2.382604     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647152     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292443     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391069     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657302     6    18    core     -

          V      7  23   1  s  1/2    -392.054666     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134886
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096152
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219584     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064036     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752326
          Cr     8  24   2  p  3/2     -40.118727     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502024     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471127
          Cr     8  24   3  p  3/2      -2.394341     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823475      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38823034       345271.656     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162386       -23337.711    -1.000
   1   2s1/2  1/2  -1   2      -6.75161895        23337.710     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238585        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238392        -1181.519    -0.333
   1   2p1/2 -1/2   1   5      -3.99470574        -6005.259     0.333
   1   2p3/2  1/2  -2   2      -3.96238199         1181.164     0.333
   1   2p1/2  1/2   1   2      -3.99470767         6005.612    -0.333
   1   2p3/2  3/2  -2   2      -3.96238006         3544.025     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    -355.62257794     -1761355.441    -0.992
   2   1s1/2  1/2  -1   2    -355.62257672      1761355.446     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13323716      -154129.699    -0.999
   2   2s1/2  1/2  -1   2     -38.13319158       154129.942     0.999
                                                      0.243    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607865       -25846.417    -0.998
   2   2p3/2 -1/2  -2   4     -31.26606651        -8616.101    -0.333
   2   2p1/2 -1/2   1   5     -31.68905472       -45067.450     0.332
   2   2p3/2  1/2  -2   3     -31.26605437         8614.858     0.333
   2   2p1/2  1/2   1   3     -31.68906662        45068.651    -0.332
   2   2p3/2  3/2  -2   2     -31.26604224        25846.459     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37056395       -21222.689    -1.000
   2   3s1/2  1/2  -1   3      -3.37043204        21222.643     1.000
                                                     -0.046     0.000

   2   3p3/2 -3/2  -2  14      -1.63854148        -2966.701    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849811         -991.156    -0.331
   2   3p1/2 -1/2   1   5      -1.68655765        -5185.415     0.331
   2   3p3/2  1/2  -2   3      -1.63845483          986.658     0.336
   2   3p1/2  1/2   1   3      -1.68660101         5189.924    -0.335
   2   3p3/2  3/2  -2   3      -1.63841162         2966.688     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.201
                                      (S)             0.203
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000093

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03153698     -2023733.298    -0.991
   3   1s1/2  1/2  -1   2    -392.03153490      2023733.334     0.991
                                                      0.036    -0.000

   3   2s1/2 -1/2  -1   7     -42.98702325      -180157.264    -0.998
   3   2s1/2  1/2  -1   3     -42.98676453       180158.684     0.998
                                                      1.420    -0.000

   3   2p3/2 -3/2  -2   9     -35.59105997       -30275.984    -0.998
   3   2p3/2 -1/2  -2   3     -35.59099197       -10095.352    -0.332
   3   2p1/2 -1/2   1   5     -36.11121707       -53010.294     0.331
   3   2p3/2  1/2  -2   3     -35.59092399        10088.722     0.333
   3   2p1/2  1/2   1   3     -36.11128364        53016.680    -0.332
   3   2p3/2  3/2  -2   3     -35.59085603        30276.224     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93399665       -25388.892    -1.000
   3   3s1/2  1/2  -1   3      -3.93332418        25388.450     1.000
                                                     -0.443     0.000

   3   3p3/2 -3/2  -2  14      -2.01637464        -3599.434    -1.000
   3   3p3/2 -1/2  -2   4      -2.01615370        -1210.800    -0.324
   3   3p1/2 -1/2   1   5      -2.07736955        -6311.324     0.323
   3   3p3/2  1/2  -2   3      -2.01593435         1189.127     0.343
   3   3p1/2  1/2   1   3      -2.07758956         6333.098    -0.343
   3   3p3/2  3/2  -2   3      -2.01571656         3599.330     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.008
                                      (S)             1.014
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000197

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20473100     -2312159.463    -0.990
   4   1s1/2  1/2  -1   2    -430.20472588      2312159.565     0.990
                                                      0.102    -0.000

   4   2s1/2 -1/2  -1   7     -48.05038224      -209107.408    -0.998
   4   2s1/2  1/2  -1   3     -48.04977763       209110.764     0.998
                                                      3.356    -0.000

   4   2p3/2 -3/2  -2   9     -40.10494486       -35186.235    -0.998
   4   2p3/2 -1/2  -2   3     -40.10478667       -11736.210    -0.332
   4   2p1/2 -1/2   1   5     -40.73822288       -61875.990     0.331
   4   2p3/2  1/2  -2   3     -40.10462855        11721.486     0.333
   4   2p1/2  1/2   1   3     -40.73837752        61890.139    -0.332
   4   2p3/2  3/2  -2   3     -40.10447051        35186.802     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.49032607       -29940.806    -1.000
   4   3s1/2  1/2  -1   3      -4.48890440        29939.364     1.000
                                                     -1.442     0.000

   4   3p3/2 -3/2  -2  14      -2.38329540        -4284.631    -1.000
   4   3p3/2 -1/2  -2   4      -2.38282898        -1450.458    -0.317
   4   3p1/2 -1/2   1   5      -2.45908737        -7539.958     0.317
   4   3p3/2  1/2  -2   3      -2.38236822         1407.000     0.349
   4   3p1/2  1/2   1   3      -2.45955021         7583.741    -0.349
   4   3p3/2  3/2  -2   3      -2.38191291         4284.306     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.007
                                      (S)             2.017
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000166

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085305      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085437       345275.143     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831494       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831559        23350.208     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924624        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924643        -1182.321    -0.333
   5   2p1/2 -1/2   1   6      -4.01159970        -6010.468     0.333
   5   2p3/2  1/2  -2   3      -3.97924663         1182.356     0.333
   5   2p1/2  1/2   1   3      -4.01159951         6010.432    -0.333
   5   2p3/2  3/2  -2   2      -3.97924682         3547.015     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    -355.64715322     -1761353.787    -0.992
   6   1s1/2  1/2  -1   2    -355.64715081      1761353.798     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981224      -154128.738    -0.999
   6   2s1/2  1/2  -1   2     -38.15980414       154128.771     0.999
                                                      0.033    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244649       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244402        -8615.427    -0.333
   6   2p1/2 -1/2   1   5     -31.71543108       -45066.969     0.332
   6   2p3/2  1/2  -2   3     -31.29244155         8615.174     0.333
   6   2p1/2  1/2   1   2     -31.71543352        45067.217    -0.332
   6   2p3/2  3/2  -2   2     -31.29243908        25845.905     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108218       -21256.176    -1.000
   6   3s1/2  1/2  -1   3      -3.39105585        21256.192     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731619        -2974.431    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730690         -991.961    -0.333
   6   3p1/2 -1/2   1   5      -1.70555826        -5200.393     0.333
   6   3p3/2  1/2  -2   3      -1.65729760          990.997     0.334
   6   3p1/2  1/2   1   3      -1.70556752         5201.350    -0.334
   6   3p3/2  3/2  -2   3      -1.65728831         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.059
                                      (S)             0.060
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000050

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466675     -2023733.589    -0.991
   7   1s1/2  1/2  -1   2    -392.05466524      2023733.585     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01056211      -180158.312    -0.998
   7   2s1/2  1/2  -1   3     -43.01064969       180157.821     0.998
                                                     -0.491     0.000

   7   2p3/2 -3/2  -2   9     -35.61456198       -30276.017    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458470       -10090.884    -0.333
   7   2p1/2 -1/2   1   5     -36.13489663       -53014.315     0.332
   7   2p3/2  1/2  -2   3     -35.61460742        10093.100     0.333
   7   2p1/2  1/2   1   3     -36.13487440        53012.184    -0.332
   7   2p3/2  3/2  -2   2     -35.61463014        30275.934     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95330642       -25413.850    -1.000
   7   3s1/2  1/2  -1   3      -3.95353103        25414.021     1.000
                                                      0.172    -0.000

   7   3p3/2 -3/2  -2  14      -2.03448436        -3605.519    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455697        -1198.272    -0.336
   7   3p1/2 -1/2   1   5      -2.09618911        -6336.450     0.336
   7   3p3/2  1/2  -2   3      -2.03462974         1205.460     0.330
   7   3p1/2  1/2   1   3      -2.09611607         6329.220    -0.330
   7   3p3/2  3/2  -2   3      -2.03470269         3605.562     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.322
                                      (S)            -0.324
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000042

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21958072     -2312162.303    -0.990
   8   1s1/2  1/2  -1   2    -430.21958757      2312162.071     0.990
                                                     -0.232     0.000

   8   2s1/2 -1/2  -1   7     -48.06332438      -209114.283    -0.998
   8   2s1/2  1/2  -1   3     -48.06474705       209106.361     0.998
                                                     -7.922     0.000

   8   2p3/2 -3/2  -2   9     -40.11816991       -35187.499    -0.998
   8   2p3/2 -1/2  -2   3     -40.11854094       -11711.693    -0.334
   8   2p1/2 -1/2   1   5     -40.75250810       -61900.192     0.333
   8   2p3/2  1/2  -2   3     -40.11891240        11746.283     0.331
   8   2p1/2  1/2   1   3     -40.75214487        61866.961    -0.330
   8   2p3/2  3/2  -2   3     -40.11928428        35186.161     0.998
                                                      0.020     0.000

   8   3s1/2 -1/2  -1  11      -4.50035630       -29951.473    -1.000
   8   3s1/2  1/2  -1   3      -4.50369164        29954.926     1.000
                                                      3.453    -0.000

   8   3p3/2 -3/2  -2  14      -2.39272026        -4287.583    -1.000
   8   3p3/2 -1/2  -2   4      -2.39377052        -1381.505    -0.370
   8   3p1/2 -1/2   1   5      -2.47169929        -7616.552     0.370
   8   3p3/2  1/2  -2   4      -2.39485000         1483.428     0.295
   8   3p1/2  1/2   1   4      -2.47061483         7513.848    -0.295
   8   3p3/2  3/2  -2   3      -2.39596129         4288.364     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.680
                                      (S)            -4.700
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000316


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324755831
                  INT       -0.0324755831     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000356938
                  INT       -0.0000356938     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008882
                  INT        0.0000008882     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240565234
                  INT       -0.0240565234     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001134093
                  INT       -0.0001134093     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000211408
                  INT       -0.0000211408     RAT   1.0000000000
 IT   3  charge   DNS        0.0010830212
                  INT        0.0010830212     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007170788
                  INT       -0.0007170788     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000136991
                  INT        0.0000136991     RAT   1.0000000000
 IT   4  charge   DNS        0.0152212350
                  INT        0.0152212350     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007878768
                  INT       -0.0007878768     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000020955
                  INT       -0.0000020955     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303574
                  INT       -0.0329303574     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000410620
                  INT       -0.0000410620     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000243
                  INT       -0.0000000243     RAT   1.0000000016
 IT   6  charge   DNS       -0.0499935476
                  INT       -0.0499935476     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001819894
                  INT       -0.0001819894     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000037136
                  INT        0.0000037136     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436128618
                  INT       -0.0436128618     RAT   1.0000000000
 IT   7  spin     DNS        0.0000002168
                  INT        0.0000002168     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000146638
                  INT       -0.0000146638     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277618254
                  INT       -0.0277618254     RAT   1.0000000000
 IT   8  spin     DNS        0.0012087397
                  INT        0.0012087397     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000750722
                  INT       -0.0000750722     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999983648
 <SCF>:     TOTDOSEF    30.2885670473  TOTDOSEFX   30.2885670473

 <CHRDNS>:  TOTNOS       8.9999983648  DQ          -0.0000016352
 <CHRDNS>:  TOTDOS      30.2885670473  TOTDOSX     30.2885670473


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000164 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.69920523


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0003  -0.0001  -0.00000  0.00000    -0.36 s      0.00
  p    1.5606   1.5347    0.0030  -0.0002   0.00011 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0060   0.0002  -0.00031 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0013   0.0001  -0.00007  0.00000   -0.00
 sum   3.5359   2.9680    0.0105  -0.0000  -0.00027 -0.00000    -0.37 v+c   -0.37
 E_band         1.28631642 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.51 s      0.20
  p    2.6621   0.6619   -0.0047  -0.0001   0.00003 -0.00001    -0.01 ns    -0.00
  d   17.3150   2.6044   -0.1388  -0.0021   0.00660 -0.00008    -0.01 cor    0.20
  f    0.3788   0.0666    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.5215   3.8965   -0.1421  -0.0022   0.00658 -0.00009    -0.53 v+c   -0.33
 E_band         2.21885601 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0002  -0.00000  0.00000    -1.08 s      1.01
  p    2.4759   0.7278   -0.0026  -0.0003   0.00006 -0.00001    -0.00 ns    -0.01
  d   17.7896   3.5920   -0.0732  -0.0103   0.00253  0.00015     0.08 cor    1.01
  f    0.3654   0.0633    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.7914   4.9896   -0.0744  -0.0107   0.00254  0.00014    -1.01 v+c   -0.00
 E_band         2.86839511 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.66 s      2.02
  p    2.4089   0.7692   -0.0017  -0.0004   0.00006 -0.00001    -0.00 ns    -0.01
  d   16.2502   4.5988    0.0508  -0.0201  -0.00438  0.00018     0.15 cor    2.01
  f    0.3523   0.0605    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  19.1714   6.0683    0.0505  -0.0207  -0.00437  0.00017    -1.52 v+c    0.49
 E_band         3.50216501 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0013   0.0001  -0.00000 -0.00000     0.26 s      0.01
  p    1.4920   1.5392    0.0032  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d    1.9190   0.3695   -0.0027  -0.0003   0.00022 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum   3.9889   3.0118    0.0013  -0.0004   0.00018  0.00000     0.26 v+c    0.27
 E_band         1.26496050 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0011  -0.0000  -0.00000  0.00000    -0.14 s      0.06
  p    2.0715   0.7246    0.0014  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   11.9302   2.5905    0.0495  -0.0006  -0.00225  0.00002     0.01 cor    0.06
  f    0.3698   0.0687   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  14.5884   3.9358    0.0517  -0.0010  -0.00230  0.00002    -0.13 v+c   -0.07
 E_band         2.16197019 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0011   0.0000  -0.00000 -0.00000     0.16 s     -0.32
  p    1.9746   0.7830    0.0018  -0.0002  -0.00007  0.00000     0.00 ns     0.00
  d   16.7910   3.5852    0.0902   0.0034  -0.00290 -0.00010    -0.04 cor   -0.32
  f    0.3550   0.0657   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  19.3397   5.0266    0.0927   0.0031  -0.00295 -0.00010     0.13 v+c   -0.20
 E_band         2.80457973 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0011   0.0005  -0.00000 -0.00000     2.69 s     -4.70
  p    1.9596   0.8148    0.0011   0.0005  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2773   4.6079    0.1111   0.0466   0.01570 -0.00065    -0.45 cor   -4.68
  f    0.3409   0.0627   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.8027   6.1069    0.1131   0.0474   0.01566 -0.00066     2.24 v+c   -2.44
 E_band         3.45569368 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2886   9.0000             0.0034           -0.00010
 E_band         4.88406667 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968041661125781     
 <SCF>:   QEL    21.896543014593018     
 <SCF>:   QEL    22.989639973433590     
 <SCF>:   QEL    24.068278978010650     
 <SCF>:   QEL    13.011772216802852     
 <SCF>:   QEL    21.935752422595499     
 <SCF>:   QEL    23.026559102447486     
 <SCF>:   QEL    24.106872025208002     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00501
       8   721  24  24.10687   0.10687   0.00000    2   0.00714  -0.00501

     total energy       -3090.30211417

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  7.0981D-06     B =  1.5505D-06
     rms-error for type  2:  V =  4.1498D-06     B =  8.6655D-06
     rms-error for type  3:  V =  3.2743D-06     B =  2.5619D-05
     rms-error for type  4:  V =  1.5945D-05     B =  1.3636D-05
     rms-error for type  5:  V =  3.1250D-06     B =  4.6493D-06
     rms-error for type  6:  V =  5.6369D-06     B =  7.8785D-06
     rms-error for type  7:  V =  6.4235D-06     B =  1.5731D-05
     rms-error for type  8:  V =  1.9107D-05     B =  6.9415D-05
     iter. 127     average:  V =  1.9107D-05     B =  6.9415D-05

     execution time for last iteration        13.734 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 127 ERR 0.191E-04 0.694E-04 EF  0.69921  0.00000 D  30.289 M   0.0034  -0.0001
     ETOT      -3090.30211417    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751621     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622578     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133215     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689061
          Ti     2  22   2  p  3/2     -31.266061     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638477     6    18    core     -

          V      3  23   1  s  1/2    -392.031537     2     2    core     -
          V      3  23   2  s  1/2     -42.986894     2     4    core     -
          V      3  23   2  p  1/2     -36.111251
          V      3  23   2  p  3/2     -35.590958     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016046     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204729     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050080     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738301
          Cr     4  24   2  p  3/2     -40.104708     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489615     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459313
          Cr     4  24   3  p  3/2      -2.382604     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979246     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647152     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292443     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391069     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657302     6    18    core     -

          V      7  23   1  s  1/2    -392.054666     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134886
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096152
          V      7  23   3  p  3/2      -2.034593     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219585     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064036     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752327
          Cr     8  24   2  p  3/2     -40.118728     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502024     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471127
          Cr     8  24   3  p  3/2      -2.394341     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823468      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823028       345271.656     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162375       -23337.712    -1.000
   1   2s1/2  1/2  -1   2      -6.75161885        23337.710     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238574        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238382        -1181.518    -0.333
   1   2p1/2 -1/2   1   5      -3.99470563        -6005.259     0.333
   1   2p3/2  1/2  -2   2      -3.96238189         1181.165     0.333
   1   2p1/2  1/2   1   2      -3.99470756         6005.612    -0.333
   1   2p3/2  3/2  -2   2      -3.96237996         3544.025     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    -355.62257847     -1761355.441    -0.992
   2   1s1/2  1/2  -1   2    -355.62257727      1761355.446     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13323722      -154129.700    -0.999
   2   2s1/2  1/2  -1   2     -38.13319183       154129.942     0.999
                                                      0.242    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607877       -25846.418    -0.998
   2   2p3/2 -1/2  -2   4     -31.26606668        -8616.098    -0.333
   2   2p1/2 -1/2   1   5     -31.68905493       -45067.453     0.332
   2   2p3/2  1/2  -2   3     -31.26605459         8614.861     0.333
   2   2p1/2  1/2   1   3     -31.68906679        45068.649    -0.332
   2   2p3/2  3/2  -2   2     -31.26604250        25846.459     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37056363       -21222.689    -1.000
   2   3s1/2  1/2  -1   3      -3.37043227        21222.643     1.000
                                                     -0.046     0.000

   2   3p3/2 -3/2  -2  14      -1.63854116        -2966.701    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849798         -991.146    -0.331
   2   3p1/2 -1/2   1   5      -1.68655770        -5185.425     0.331
   2   3p3/2  1/2  -2   3      -1.63845488          986.668     0.336
   2   3p1/2  1/2   1   3      -1.68660088         5189.914    -0.335
   2   3p3/2  3/2  -2   3      -1.63841186         2966.688     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.200
                                      (S)             0.202
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000092

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03153758     -2023733.299    -0.991
   3   1s1/2  1/2  -1   2    -392.03153551      2023733.335     0.991
                                                      0.036    -0.000

   3   2s1/2 -1/2  -1   7     -42.98702301      -180157.267    -0.998
   3   2s1/2  1/2  -1   3     -42.98676515       180158.683     0.998
                                                      1.415    -0.000

   3   2p3/2 -3/2  -2   9     -35.59105987       -30275.985    -0.998
   3   2p3/2 -1/2  -2   3     -35.59099209       -10095.341    -0.332
   3   2p1/2 -1/2   1   5     -36.11121742       -53010.305     0.331
   3   2p3/2  1/2  -2   3     -35.59092434        10088.733     0.333
   3   2p1/2  1/2   1   3     -36.11128377        53016.670    -0.332
   3   2p3/2  3/2  -2   3     -35.59085660        30276.224     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93399550       -25388.891    -1.000
   3   3s1/2  1/2  -1   3      -3.93332526        25388.450     1.000
                                                     -0.441     0.000

   3   3p3/2 -3/2  -2  14      -2.01637352        -3599.434    -1.000
   3   3p3/2 -1/2  -2   4      -2.01615332        -1210.763    -0.324
   3   3p1/2 -1/2   1   5      -2.07736988        -6311.361     0.323
   3   3p3/2  1/2  -2   3      -2.01593470         1189.162     0.343
   3   3p1/2  1/2   1   3      -2.07758915         6333.063    -0.342
   3   3p3/2  3/2  -2   3      -2.01571762         3599.330     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.005
                                      (S)             1.010
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000196

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20473199     -2312159.464    -0.990
   4   1s1/2  1/2  -1   2    -430.20472688      2312159.566     0.990
                                                      0.102    -0.000

   4   2s1/2 -1/2  -1   7     -48.05038249      -209107.410    -0.998
   4   2s1/2  1/2  -1   3     -48.04977810       209110.765     0.998
                                                      3.355    -0.000

   4   2p3/2 -3/2  -2   9     -40.10494521       -35186.236    -0.998
   4   2p3/2 -1/2  -2   3     -40.10478707       -11736.207    -0.332
   4   2p1/2 -1/2   1   5     -40.73822334       -61875.993     0.331
   4   2p3/2  1/2  -2   3     -40.10462901        11721.488     0.333
   4   2p1/2  1/2   1   3     -40.73837793        61890.137    -0.332
   4   2p3/2  3/2  -2   3     -40.10447102        35186.802     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.49032582       -29940.806    -1.000
   4   3s1/2  1/2  -1   3      -4.48890466        29939.364     1.000
                                                     -1.441     0.000

   4   3p3/2 -3/2  -2  14      -2.38329516        -4284.631    -1.000
   4   3p3/2 -1/2  -2   4      -2.38282891        -1450.450    -0.317
   4   3p1/2 -1/2   1   5      -2.45908746        -7539.967     0.317
   4   3p3/2  1/2  -2   3      -2.38236832         1407.007     0.349
   4   3p1/2  1/2   1   3      -2.45955013         7583.734    -0.349
   4   3p3/2  3/2  -2   3      -2.38191317         4284.306     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.007
                                      (S)             2.016
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000166

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085300      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085431       345275.143     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831488       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831553        23350.208     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924618        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924637        -1182.320    -0.333
   5   2p1/2 -1/2   1   6      -4.01159964        -6010.468     0.333
   5   2p3/2  1/2  -2   3      -3.97924656         1182.356     0.333
   5   2p1/2  1/2   1   3      -4.01159944         6010.432    -0.333
   5   2p3/2  3/2  -2   2      -3.97924676         3547.015     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    -355.64715350     -1761353.788    -0.992
   6   1s1/2  1/2  -1   2    -355.64715109      1761353.799     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981229      -154128.739    -0.999
   6   2s1/2  1/2  -1   2     -38.15980423       154128.771     0.999
                                                      0.032    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244656       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244410        -8615.427    -0.333
   6   2p1/2 -1/2   1   5     -31.71543118       -45066.969     0.332
   6   2p3/2  1/2  -2   3     -31.29244164         8615.175     0.333
   6   2p1/2  1/2   1   2     -31.71543361        45067.216    -0.332
   6   2p3/2  3/2  -2   2     -31.29243918        25845.905     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108211       -21256.176    -1.000
   6   3s1/2  1/2  -1   3      -3.39105589        21256.192     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731613        -2974.431    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730687         -991.959    -0.333
   6   3p1/2 -1/2   1   5      -1.70555827        -5200.395     0.333
   6   3p3/2  1/2  -2   3      -1.65729761          990.999     0.334
   6   3p1/2  1/2   1   3      -1.70556749         5201.348    -0.334
   6   3p3/2  3/2  -2   3      -1.65728836         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.059
                                      (S)             0.059
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000050

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466706     -2023733.590    -0.991
   7   1s1/2  1/2  -1   2    -392.05466556      2023733.585     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01056186      -180158.314    -0.998
   7   2s1/2  1/2  -1   3     -43.01065007       180157.819     0.998
                                                     -0.495     0.000

   7   2p3/2 -3/2  -2   9     -35.61456182       -30276.018    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458471       -10090.876    -0.333
   7   2p1/2 -1/2   1   5     -36.13489681       -53014.323     0.332
   7   2p3/2  1/2  -2   3     -35.61460759        10093.108     0.333
   7   2p1/2  1/2   1   3     -36.13487442        53012.177    -0.332
   7   2p3/2  3/2  -2   2     -35.61463048        30275.934     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95330556       -25413.849    -1.000
   7   3s1/2  1/2  -1   3      -3.95353182        25414.022     1.000
                                                      0.173    -0.000

   7   3p3/2 -3/2  -2  14      -2.03448353        -3605.519    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455667        -1198.245    -0.336
   7   3p1/2 -1/2   1   5      -2.09618935        -6336.476     0.336
   7   3p3/2  1/2  -2   3      -2.03462998         1205.486     0.330
   7   3p1/2  1/2   1   3      -2.09611577         6329.193    -0.330
   7   3p3/2  3/2  -2   3      -2.03470346         3605.563     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.325
                                      (S)            -0.326
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000042

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21958180     -2312162.304    -0.990
   8   1s1/2  1/2  -1   2    -430.21958864      2312162.073     0.990
                                                     -0.231     0.000

   8   2s1/2 -1/2  -1   7     -48.06332659      -209114.274    -0.998
   8   2s1/2  1/2  -1   3     -48.06474571       209106.373     0.998
                                                     -7.902     0.000

   8   2p3/2 -3/2  -2   9     -40.11817180       -35187.498    -0.998
   8   2p3/2 -1/2  -2   3     -40.11854191       -11711.736    -0.334
   8   2p1/2 -1/2   1   5     -40.75250816       -61900.151     0.333
   8   2p3/2  1/2  -2   3     -40.11891244        11746.240     0.331
   8   2p1/2  1/2   1   3     -40.75214583        61867.003    -0.330
   8   2p3/2  3/2  -2   3     -40.11928339        35186.163     0.998
                                                      0.020     0.000

   8   3s1/2 -1/2  -1  11      -4.50036050       -29951.478    -1.000
   8   3s1/2  1/2  -1   3      -4.50368750        29954.922     1.000
                                                      3.444    -0.000

   8   3p3/2 -3/2  -2  14      -2.39272434        -4287.584    -1.000
   8   3p3/2 -1/2  -2   4      -2.39377204        -1381.617    -0.370
   8   3p1/2 -1/2   1   5      -2.47169781        -7616.440     0.370
   8   3p3/2  1/2  -2   4      -2.39484883         1483.285     0.295
   8   3p1/2  1/2   1   4      -2.47061606         7513.992    -0.295
   8   3p3/2  3/2  -2   3      -2.39595727         4288.363     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.668
                                      (S)            -4.689
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000315


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324755953
                  INT       -0.0324755953     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000356071
                  INT       -0.0000356071     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008868
                  INT        0.0000008868     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240564394
                  INT       -0.0240564394     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001129765
                  INT       -0.0001129765     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000210971
                  INT       -0.0000210971     RAT   1.0000000000
 IT   3  charge   DNS        0.0010830496
                  INT        0.0010830496     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007154471
                  INT       -0.0007154471     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000136684
                  INT        0.0000136684     RAT   1.0000000000
 IT   4  charge   DNS        0.0152212213
                  INT        0.0152212213     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007864159
                  INT       -0.0007864159     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000021092
                  INT       -0.0000021092     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303608
                  INT       -0.0329303608     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000409632
                  INT       -0.0000409632     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000222
                  INT       -0.0000000222     RAT   1.0000000004
 IT   6  charge   DNS       -0.0499935603
                  INT       -0.0499935603     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001815164
                  INT       -0.0001815164     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000037135
                  INT        0.0000037135     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436129034
                  INT       -0.0436129034     RAT   1.0000000000
 IT   7  spin     DNS        0.0000007719
                  INT        0.0000007719     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000146614
                  INT       -0.0000146614     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277619301
                  INT       -0.0277619301     RAT   1.0000000000
 IT   8  spin     DNS        0.0012060919
                  INT        0.0012060919     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000749032
                  INT       -0.0000749032     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999995284
 <SCF>:     TOTDOSEF    30.2885483152  TOTDOSEFX   30.2885483152

 <CHRDNS>:  TOTNOS       8.9999995284  DQ          -0.0000004716
 <CHRDNS>:  TOTDOS      30.2885483152  TOTDOSX     30.2885483152


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000047 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69920525


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0003  -0.0001  -0.00000  0.00000    -0.36 s      0.00
  p    1.5606   1.5347    0.0030  -0.0002   0.00011 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0060   0.0002  -0.00031 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0013   0.0001  -0.00007  0.00000   -0.00
 sum   3.5359   2.9680    0.0105  -0.0000  -0.00027 -0.00000    -0.37 v+c   -0.36
 E_band         1.28631641 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.51 s      0.20
  p    2.6621   0.6619   -0.0047  -0.0001   0.00003 -0.00001    -0.01 ns    -0.00
  d   17.3150   2.6044   -0.1385  -0.0021   0.00659 -0.00008    -0.01 cor    0.20
  f    0.3788   0.0666    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.5215   3.8965   -0.1419  -0.0022   0.00657 -0.00009    -0.53 v+c   -0.33
 E_band         2.21885600 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0002  -0.00000  0.00000    -1.08 s      1.01
  p    2.4759   0.7278   -0.0026  -0.0003   0.00006 -0.00001    -0.00 ns    -0.01
  d   17.7895   3.5920   -0.0731  -0.0103   0.00253  0.00015     0.08 cor    1.00
  f    0.3654   0.0633    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.7914   4.9896   -0.0744  -0.0106   0.00253  0.00014    -1.01 v+c   -0.00
 E_band         2.86839506 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.66 s      2.02
  p    2.4089   0.7692   -0.0017  -0.0004   0.00006 -0.00001    -0.00 ns    -0.01
  d   16.2502   4.5988    0.0508  -0.0201  -0.00438  0.00018     0.15 cor    2.01
  f    0.3523   0.0605    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  19.1714   6.0683    0.0505  -0.0207  -0.00437  0.00017    -1.52 v+c    0.49
 E_band         3.50216540 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0013   0.0001  -0.00000 -0.00000     0.26 s      0.01
  p    1.4920   1.5392    0.0032  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d    1.9190   0.3695   -0.0027  -0.0003   0.00022 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum   3.9889   3.0118    0.0013  -0.0004   0.00018  0.00000     0.26 v+c    0.27
 E_band         1.26496052 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0011  -0.0000  -0.00000  0.00000    -0.14 s      0.06
  p    2.0715   0.7246    0.0014  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   11.9302   2.5905    0.0494  -0.0006  -0.00224  0.00002     0.01 cor    0.06
  f    0.3698   0.0687   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  14.5884   3.9358    0.0516  -0.0010  -0.00230  0.00002    -0.13 v+c   -0.07
 E_band         2.16197028 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0011   0.0000  -0.00000 -0.00000     0.16 s     -0.33
  p    1.9746   0.7830    0.0018  -0.0002  -0.00007  0.00000     0.00 ns     0.00
  d   16.7910   3.5852    0.0900   0.0034  -0.00289 -0.00010    -0.04 cor   -0.32
  f    0.3550   0.0657   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  19.3397   5.0266    0.0926   0.0032  -0.00295 -0.00010     0.13 v+c   -0.20
 E_band         2.80457960 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0011   0.0005  -0.00000 -0.00000     2.68 s     -4.69
  p    1.9596   0.8148    0.0011   0.0005  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2773   4.6079    0.1109   0.0464   0.01566 -0.00065    -0.45 cor   -4.67
  f    0.3409   0.0627   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.8027   6.1069    0.1128   0.0473   0.01562 -0.00065     2.23 v+c   -2.44
 E_band         3.45569390 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2885   9.0000             0.0034           -0.00010
 E_band         4.88406682 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968041481449511     
 <SCF>:   QEL    21.896542895500822     
 <SCF>:   QEL    22.989639766744933     
 <SCF>:   QEL    24.068279631377969     
 <SCF>:   QEL    13.011772121269615     
 <SCF>:   QEL    21.935752515748163     
 <SCF>:   QEL    23.026558780876083     
 <SCF>:   QEL    24.106872101842249     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10687   0.10687  -0.00000    2   0.00714  -0.00501

     total energy       -3090.30211417

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  4.0416D-06     B =  1.5952D-06
     rms-error for type  2:  V =  6.0979D-06     B =  7.8685D-06
     rms-error for type  3:  V =  5.7341D-06     B =  2.4370D-05
     rms-error for type  4:  V =  8.6802D-06     B =  1.4727D-05
     rms-error for type  5:  V =  2.5733D-06     B =  4.5724D-06
     rms-error for type  6:  V =  4.0106D-06     B =  7.8213D-06
     rms-error for type  7:  V =  9.8948D-06     B =  1.3823D-05
     rms-error for type  8:  V =  2.0403D-05     B =  6.8639D-05
     iter. 128     average:  V =  2.0403D-05     B =  6.8639D-05

     execution time for last iteration        13.755 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 128 ERR 0.204E-04 0.686E-04 EF  0.69921  0.00000 D  30.289 M   0.0034  -0.0001
     ETOT      -3090.30211417    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751621     2     4    core     -
          Al     1  13   2  p  1/2      -3.994706
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622578     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689061
          Ti     2  22   2  p  3/2     -31.266060     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.031536     2     2    core     -
          V      3  23   2  s  1/2     -42.986894     2     4    core     -
          V      3  23   2  p  1/2     -36.111250
          V      3  23   2  p  3/2     -35.590958     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016046     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204729     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050080     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738300
          Cr     4  24   2  p  3/2     -40.104708     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489615     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459313
          Cr     4  24   3  p  3/2      -2.382604     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011599
          Al     5  13   2  p  3/2      -3.979246     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647152     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292443     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391069     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657302     6    18    core     -

          V      7  23   1  s  1/2    -392.054666     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134886
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096152
          V      7  23   3  p  3/2      -2.034593     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219586     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064036     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752327
          Cr     8  24   2  p  3/2     -40.118728     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502024     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471127
          Cr     8  24   3  p  3/2      -2.394341     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823434      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38822996       345271.656     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162349       -23337.711    -1.000
   1   2s1/2  1/2  -1   2      -6.75161862        23337.710     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238548        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238356        -1181.517    -0.333
   1   2p1/2 -1/2   1   5      -3.99470539        -6005.260     0.333
   1   2p3/2  1/2  -2   2      -3.96238165         1181.166     0.333
   1   2p1/2  1/2   1   2      -3.99470730         6005.611    -0.333
   1   2p3/2  3/2  -2   2      -3.96237973         3544.025     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    -355.62257824     -1761355.441    -0.992
   2   1s1/2  1/2  -1   2    -355.62257705      1761355.446     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13323680      -154129.701    -0.999
   2   2s1/2  1/2  -1   2     -38.13319182       154129.941     0.999
                                                      0.240    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607839       -25846.418    -0.998
   2   2p3/2 -1/2  -2   4     -31.26606641        -8616.093    -0.333
   2   2p1/2 -1/2   1   5     -31.68905477       -45067.458     0.332
   2   2p3/2  1/2  -2   3     -31.26605443         8614.866     0.333
   2   2p1/2  1/2   1   3     -31.68906653        45068.643    -0.332
   2   2p3/2  3/2  -2   2     -31.26604245        25846.459     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37056292       -21222.688    -1.000
   2   3s1/2  1/2  -1   3      -3.37043277        21222.643     1.000
                                                     -0.045     0.000

   2   3p3/2 -3/2  -2  14      -1.63854046        -2966.700    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849769         -991.125    -0.331
   2   3p1/2 -1/2   1   5      -1.68655780        -5185.446     0.331
   2   3p3/2  1/2  -2   3      -1.63845499          986.689     0.336
   2   3p1/2  1/2   1   3      -1.68660058         5189.893    -0.335
   2   3p3/2  3/2  -2   3      -1.63841236         2966.688     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.198
                                      (S)             0.200
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000091

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03153742     -2023733.299    -0.991
   3   1s1/2  1/2  -1   2    -392.03153537      2023733.335     0.991
                                                      0.036    -0.000

   3   2s1/2 -1/2  -1   7     -42.98702190      -180157.273    -0.998
   3   2s1/2  1/2  -1   3     -42.98676594       180158.677     0.998
                                                      1.405    -0.000

   3   2p3/2 -3/2  -2   9     -35.59105896       -30275.985    -0.998
   3   2p3/2 -1/2  -2   3     -35.59099169       -10095.316    -0.332
   3   2p1/2 -1/2   1   5     -36.11121751       -53010.328     0.331
   3   2p3/2  1/2  -2   3     -35.59092443        10088.757     0.333
   3   2p1/2  1/2   1   3     -36.11128337        53016.647    -0.332
   3   2p3/2  3/2  -2   3     -35.59085719        30276.223     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93399295       -25388.890    -1.000
   3   3s1/2  1/2  -1   3      -3.93332766        25388.452     1.000
                                                     -0.438     0.000

   3   3p3/2 -3/2  -2  14      -2.01637103        -3599.433    -1.000
   3   3p3/2 -1/2  -2   4      -2.01615247        -1210.680    -0.324
   3   3p1/2 -1/2   1   5      -2.07737060        -6311.444     0.324
   3   3p3/2  1/2  -2   3      -2.01593546         1189.239     0.343
   3   3p1/2  1/2   1   3      -2.07758826         6332.986    -0.342
   3   3p3/2  3/2  -2   3      -2.01571998         3599.330     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.998
                                      (S)             1.003
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000195

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20473185     -2312159.464    -0.990
   4   1s1/2  1/2  -1   2    -430.20472676      2312159.566     0.990
                                                      0.102    -0.000

   4   2s1/2 -1/2  -1   7     -48.05038199      -209107.411    -0.998
   4   2s1/2  1/2  -1   3     -48.04977821       209110.763     0.998
                                                      3.352    -0.000

   4   2p3/2 -3/2  -2   9     -40.10494477       -35186.236    -0.998
   4   2p3/2 -1/2  -2   3     -40.10478680       -11736.200    -0.332
   4   2p1/2 -1/2   1   5     -40.73822323       -61876.000     0.331
   4   2p3/2  1/2  -2   3     -40.10462890        11721.496     0.333
   4   2p1/2  1/2   1   3     -40.73837766        61890.130    -0.332
   4   2p3/2  3/2  -2   3     -40.10447107        35186.802     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.49032502       -29940.804    -1.000
   4   3s1/2  1/2  -1   3      -4.48890530        29939.365     1.000
                                                     -1.440     0.000

   4   3p3/2 -3/2  -2  14      -2.38329439        -4284.631    -1.000
   4   3p3/2 -1/2  -2   4      -2.38282862        -1450.427    -0.317
   4   3p1/2 -1/2   1   5      -2.45908761        -7539.990     0.317
   4   3p3/2  1/2  -2   3      -2.38236849         1407.028     0.349
   4   3p1/2  1/2   1   3      -2.45954981         7583.712    -0.349
   4   3p3/2  3/2  -2   3      -2.38191381         4284.306     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.005
                                      (S)             2.014
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000166

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085286      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085417       345275.143     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831473       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831539        23350.208     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924603        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924622        -1182.320    -0.333
   5   2p1/2 -1/2   1   6      -4.01159950        -6010.468     0.333
   5   2p3/2  1/2  -2   3      -3.97924642         1182.356     0.333
   5   2p1/2  1/2   1   3      -4.01159930         6010.431    -0.333
   5   2p3/2  3/2  -2   2      -3.97924662         3547.015     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    -355.64715354     -1761353.788    -0.992
   6   1s1/2  1/2  -1   2    -355.64715115      1761353.799     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981222      -154128.739    -0.999
   6   2s1/2  1/2  -1   2     -38.15980424       154128.771     0.999
                                                      0.032    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244651       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244407        -8615.426    -0.333
   6   2p1/2 -1/2   1   5     -31.71543117       -45066.971     0.332
   6   2p3/2  1/2  -2   3     -31.29244164         8615.176     0.333
   6   2p1/2  1/2   1   2     -31.71543358        45067.215    -0.332
   6   2p3/2  3/2  -2   2     -31.29243920        25845.905     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108194       -21256.176    -1.000
   6   3s1/2  1/2  -1   3      -3.39105599        21256.192     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731596        -2974.431    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730679         -991.954    -0.333
   6   3p1/2 -1/2   1   5      -1.70555828        -5200.400     0.333
   6   3p3/2  1/2  -2   3      -1.65729762          991.003     0.334
   6   3p1/2  1/2   1   3      -1.70556741         5201.343    -0.334
   6   3p3/2  3/2  -2   3      -1.65728846         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.058
                                      (S)             0.059
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000049

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466714     -2023733.590    -0.991
   7   1s1/2  1/2  -1   2    -392.05466564      2023733.585     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01056118      -180158.318    -0.998
   7   2s1/2  1/2  -1   3     -43.01065072       180157.816     0.998
                                                     -0.502     0.000

   7   2p3/2 -3/2  -2   9     -35.61456129       -30276.018    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458453       -10090.859    -0.333
   7   2p1/2 -1/2   1   5     -36.13489697       -53014.340     0.332
   7   2p3/2  1/2  -2   3     -35.61460776        10093.125     0.333
   7   2p1/2  1/2   1   3     -36.13487424        53012.160    -0.332
   7   2p3/2  3/2  -2   2     -35.61463100        30275.933     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95330381       -25413.848    -1.000
   7   3s1/2  1/2  -1   3      -3.95353353        25414.023     1.000
                                                      0.175    -0.000

   7   3p3/2 -3/2  -2  14      -2.03448182        -3605.519    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455608        -1198.190    -0.336
   7   3p1/2 -1/2   1   5      -2.09618991        -6336.532     0.336
   7   3p3/2  1/2  -2   3      -2.03463052         1205.543     0.330
   7   3p1/2  1/2   1   3      -2.09611520         6329.136    -0.330
   7   3p3/2  3/2  -2   3      -2.03470514         3605.563     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.330
                                      (S)            -0.331
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000043

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21958235     -2312162.303    -0.990
   8   1s1/2  1/2  -1   2    -430.21958915      2312162.074     0.990
                                                     -0.230     0.000

   8   2s1/2 -1/2  -1   7     -48.06333094      -209114.252    -0.998
   8   2s1/2  1/2  -1   3     -48.06474195       209106.396     0.998
                                                     -7.857     0.000

   8   2p3/2 -3/2  -2   9     -40.11817530       -35187.494    -0.998
   8   2p3/2 -1/2  -2   3     -40.11854330       -11711.834    -0.334
   8   2p1/2 -1/2   1   5     -40.75250744       -61900.057     0.333
   8   2p3/2  1/2  -2   3     -40.11891171        11746.141     0.331
   8   2p1/2  1/2   1   3     -40.75214719        61867.098    -0.330
   8   2p3/2  3/2  -2   3     -40.11928054        35186.167     0.998
                                                      0.020     0.000

   8   3s1/2 -1/2  -1  11      -4.50037007       -29951.488    -1.000
   8   3s1/2  1/2  -1   3      -4.50367806        29954.912     1.000
                                                      3.425    -0.000

   8   3p3/2 -3/2  -2  14      -2.39273364        -4287.586    -1.000
   8   3p3/2 -1/2  -2   4      -2.39377552        -1381.872    -0.370
   8   3p1/2 -1/2   1   5      -2.47169444        -7616.182     0.369
   8   3p3/2  1/2  -2   4      -2.39484617         1482.959     0.295
   8   3p1/2  1/2   1   4      -2.47061887         7514.321    -0.295
   8   3p3/2  3/2  -2   3      -2.39594809         4288.361     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.641
                                      (S)            -4.662
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000314


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324756012
                  INT       -0.0324756012     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000354085
                  INT       -0.0000354085     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008835
                  INT        0.0000008835     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240563530
                  INT       -0.0240563530     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001120115
                  INT       -0.0001120115     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000209956
                  INT       -0.0000209956     RAT   1.0000000000
 IT   3  charge   DNS        0.0010830788
                  INT        0.0010830788     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007117259
                  INT       -0.0007117259     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000135995
                  INT        0.0000135995     RAT   1.0000000000
 IT   4  charge   DNS        0.0152212306
                  INT        0.0152212306     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007830359
                  INT       -0.0007830359     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000021382
                  INT       -0.0000021382     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303586
                  INT       -0.0329303586     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000407374
                  INT       -0.0000407374     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000178
                  INT       -0.0000000178     RAT   0.9999999979
 IT   6  charge   DNS       -0.0499935646
                  INT       -0.0499935646     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001804378
                  INT       -0.0001804378     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000037127
                  INT        0.0000037127     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436129192
                  INT       -0.0436129192     RAT   1.0000000000
 IT   7  spin     DNS        0.0000019812
                  INT        0.0000019812     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000146513
                  INT       -0.0000146513     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277620784
                  INT       -0.0277620784     RAT   1.0000000000
 IT   8  spin     DNS        0.0012000326
                  INT        0.0012000326     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000745153
                  INT       -0.0000745153     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999994025
 <SCF>:     TOTDOSEF    30.2885412821  TOTDOSEFX   30.2885412821

 <CHRDNS>:  TOTNOS       8.9999994025  DQ          -0.0000005975
 <CHRDNS>:  TOTDOS      30.2885412821  TOTDOSX     30.2885412821


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000060 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69920527


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0003  -0.0001  -0.00000  0.00000    -0.36 s      0.00
  p    1.5605   1.5347    0.0029  -0.0002   0.00011 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0060   0.0002  -0.00030 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0013   0.0001  -0.00007  0.00000   -0.00
 sum   3.5359   2.9680    0.0105  -0.0000  -0.00026 -0.00000    -0.36 v+c   -0.36
 E_band         1.28631636 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.50 s      0.20
  p    2.6621   0.6619   -0.0047  -0.0001   0.00003 -0.00001    -0.01 ns    -0.00
  d   17.3150   2.6044   -0.1379  -0.0021   0.00655 -0.00008    -0.01 cor    0.20
  f    0.3788   0.0666    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.5215   3.8965   -0.1412  -0.0022   0.00654 -0.00008    -0.53 v+c   -0.33
 E_band         2.21885609 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0002  -0.00000  0.00000    -1.07 s      1.00
  p    2.4759   0.7278   -0.0026  -0.0003   0.00006 -0.00001    -0.00 ns    -0.01
  d   17.7895   3.5920   -0.0729  -0.0102   0.00252  0.00015     0.08 cor    1.00
  f    0.3654   0.0633    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.7913   4.9896   -0.0742  -0.0106   0.00252  0.00014    -1.00 v+c   -0.00
 E_band         2.86839507 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.66 s      2.01
  p    2.4089   0.7692   -0.0016  -0.0004   0.00006 -0.00001    -0.00 ns    -0.01
  d   16.2502   4.5988    0.0508  -0.0200  -0.00439  0.00018     0.15 cor    2.00
  f    0.3523   0.0605    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  19.1714   6.0683    0.0505  -0.0206  -0.00438  0.00017    -1.51 v+c    0.49
 E_band         3.50216543 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0013   0.0001  -0.00000 -0.00000     0.26 s      0.01
  p    1.4920   1.5392    0.0032  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d    1.9190   0.3695   -0.0027  -0.0003   0.00022 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum   3.9889   3.0118    0.0013  -0.0004   0.00018  0.00000     0.26 v+c    0.27
 E_band         1.26496053 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0011  -0.0000  -0.00000  0.00000    -0.14 s      0.06
  p    2.0715   0.7246    0.0014  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   11.9302   2.5905    0.0492  -0.0005  -0.00224  0.00002     0.01 cor    0.06
  f    0.3698   0.0687   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  14.5884   3.9358    0.0514  -0.0010  -0.00229  0.00002    -0.13 v+c   -0.07
 E_band         2.16197037 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0011   0.0000  -0.00000 -0.00000     0.17 s     -0.33
  p    1.9746   0.7830    0.0018  -0.0002  -0.00007  0.00000     0.00 ns     0.00
  d   16.7910   3.5852    0.0897   0.0035  -0.00288 -0.00010    -0.04 cor   -0.33
  f    0.3550   0.0657   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  19.3397   5.0266    0.0923   0.0032  -0.00294 -0.00010     0.13 v+c   -0.20
 E_band         2.80457991 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0011   0.0005  -0.00000 -0.00000     2.67 s     -4.66
  p    1.9596   0.8148    0.0011   0.0005  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2774   4.6079    0.1103   0.0462   0.01557 -0.00065    -0.44 cor   -4.64
  f    0.3409   0.0627   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.8027   6.1069    0.1123   0.0470   0.01552 -0.00065     2.22 v+c   -2.42
 E_band         3.45569442 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2885   9.0000             0.0034           -0.00010
 E_band         4.88406706 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968041080695592     
 <SCF>:   QEL    21.896542897615479     
 <SCF>:   QEL    22.989639681890161     
 <SCF>:   QEL    24.068279670254366     
 <SCF>:   QEL    13.011771825807164     
 <SCF>:   QEL    21.935752555029058     
 <SCF>:   QEL    23.026559223178687     
 <SCF>:   QEL    24.106872347814225     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10687   0.10687  -0.00000    2   0.00714  -0.00501

     total energy       -3090.30211417

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.3301D-06     B =  1.6854D-06
     rms-error for type  2:  V =  4.6473D-06     B =  6.2851D-06
     rms-error for type  3:  V =  5.2172D-06     B =  2.1786D-05
     rms-error for type  4:  V =  6.7480D-06     B =  1.7054D-05
     rms-error for type  5:  V =  6.2897D-06     B =  4.4207D-06
     rms-error for type  6:  V =  5.2785D-06     B =  7.6926D-06
     rms-error for type  7:  V =  5.9710D-06     B =  9.7923D-06
     rms-error for type  8:  V =  2.0648D-05     B =  6.6980D-05
     iter. 129     average:  V =  2.0648D-05     B =  6.6980D-05

     execution time for last iteration        13.734 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 129 ERR 0.206E-04 0.670E-04 EF  0.69921  0.00000 D  30.289 M   0.0034  -0.0001
     ETOT      -3090.30211417    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388231     2     2    core     -
          Al     1  13   2  s  1/2      -6.751621     2     4    core     -
          Al     1  13   2  p  1/2      -3.994706
          Al     1  13   2  p  3/2      -3.962382     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622575     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133213     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689059
          Ti     2  22   2  p  3/2     -31.266059     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.031534     2     2    core     -
          V      3  23   2  s  1/2     -42.986893     2     4    core     -
          V      3  23   2  p  1/2     -36.111249
          V      3  23   2  p  3/2     -35.590957     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016045     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204725     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050078     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738298
          Cr     4  24   2  p  3/2     -40.104706     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489615     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459313
          Cr     4  24   3  p  3/2      -2.382604     6    18    core     -

          Al     5  13   1  s  1/2    -109.410853     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011599
          Al     5  13   2  p  3/2      -3.979246     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647152     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391069     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657302     6    18    core     -

          V      7  23   1  s  1/2    -392.054665     2     2    core     -
          V      7  23   2  s  1/2     -43.010605     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096152
          V      7  23   3  p  3/2      -2.034593     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219584     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064036     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752326
          Cr     8  24   2  p  3/2     -40.118727     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502024     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471127
          Cr     8  24   3  p  3/2      -2.394341     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823342      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38822908       345271.655     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162305       -23337.711    -1.000
   1   2s1/2  1/2  -1   2      -6.75161823        23337.709     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238500        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238311        -1181.515    -0.333
   1   2p1/2 -1/2   1   5      -3.99470495        -6005.262     0.333
   1   2p3/2  1/2  -2   2      -3.96238121         1181.168     0.333
   1   2p1/2  1/2   1   2      -3.99470685         6005.609    -0.333
   1   2p3/2  3/2  -2   2      -3.96237931         3544.024     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    -355.62257542     -1761355.439    -0.992
   2   1s1/2  1/2  -1   2    -355.62257425      1761355.444     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13323514      -154129.700    -0.999
   2   2s1/2  1/2  -1   2     -38.13319090       154129.936     0.999
                                                      0.236    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607663       -25846.418    -0.998
   2   2p3/2 -1/2  -2   4     -31.26606485        -8616.082    -0.333
   2   2p1/2 -1/2   1   5     -31.68905340       -45067.467     0.332
   2   2p3/2  1/2  -2   3     -31.26605307         8614.876     0.333
   2   2p1/2  1/2   1   3     -31.68906496        45068.632    -0.332
   2   2p3/2  3/2  -2   2     -31.26604129        25846.458     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37056161       -21222.687    -1.000
   2   3s1/2  1/2  -1   3      -3.37043365        21222.642     1.000
                                                     -0.045     0.000

   2   3p3/2 -3/2  -2  14      -1.63853919        -2966.700    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849714         -991.087    -0.331
   2   3p1/2 -1/2   1   5      -1.68655797        -5185.483     0.331
   2   3p3/2  1/2  -2   3      -1.63845516          986.726     0.336
   2   3p1/2  1/2   1   3      -1.68660002         5189.855    -0.335
   2   3p3/2  3/2  -2   3      -1.63841326         2966.688     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.195
                                      (S)             0.196
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000089

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03153468     -2023733.297    -0.991
   3   1s1/2  1/2  -1   2    -392.03153265      2023733.332     0.991
                                                      0.035    -0.000

   3   2s1/2 -1/2  -1   7     -42.98701894      -180157.279    -0.998
   3   2s1/2  1/2  -1   3     -42.98676645       180158.665     0.998
                                                      1.386    -0.000

   3   2p3/2 -3/2  -2   9     -35.59105619       -30275.986    -0.998
   3   2p3/2 -1/2  -2   3     -35.59098983       -10095.271    -0.332
   3   2p1/2 -1/2   1   5     -36.11121654       -53010.370     0.331
   3   2p3/2  1/2  -2   3     -35.59092349        10088.801     0.333
   3   2p1/2  1/2   1   3     -36.11128151        53016.603    -0.332
   3   2p3/2  3/2  -2   3     -35.59085716        30276.221     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93398831       -25388.885    -1.000
   3   3s1/2  1/2  -1   3      -3.93333205        25388.453     1.000
                                                     -0.432     0.000

   3   3p3/2 -3/2  -2  14      -2.01636650        -3599.432    -1.000
   3   3p3/2 -1/2  -2   4      -2.01615093        -1210.530    -0.324
   3   3p1/2 -1/2   1   5      -2.07737192        -6311.594     0.324
   3   3p3/2  1/2  -2   3      -2.01593687         1189.380     0.342
   3   3p1/2  1/2   1   3      -2.07758663         6332.843    -0.342
   3   3p3/2  3/2  -2   3      -2.01572429         3599.331     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.984
                                      (S)             0.989
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000192

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20472793     -2312159.461    -0.990
   4   1s1/2  1/2  -1   2    -430.20472289      2312159.563     0.990
                                                      0.102    -0.000

   4   2s1/2 -1/2  -1   7     -48.05037951      -209107.411    -0.998
   4   2s1/2  1/2  -1   3     -48.04977710       209110.755     0.998
                                                      3.344    -0.000

   4   2p3/2 -3/2  -2   9     -40.10494219       -35186.236    -0.998
   4   2p3/2 -1/2  -2   3     -40.10478458       -11736.182    -0.332
   4   2p1/2 -1/2   1   5     -40.73822135       -61876.015     0.331
   4   2p3/2  1/2  -2   3     -40.10462704        11721.512     0.333
   4   2p1/2  1/2   1   3     -40.73837542        61890.112    -0.332
   4   2p3/2  3/2  -2   3     -40.10446958        35186.800     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.49032323       -29940.801    -1.000
   4   3s1/2  1/2  -1   3      -4.48890677        29939.364     1.000
                                                     -1.437     0.000

   4   3p3/2 -3/2  -2  14      -2.38329268        -4284.630    -1.000
   4   3p3/2 -1/2  -2   4      -2.38282799        -1450.374    -0.317
   4   3p1/2 -1/2   1   5      -2.45908799        -7540.042     0.317
   4   3p3/2  1/2  -2   3      -2.38236892         1407.076     0.349
   4   3p1/2  1/2   1   3      -2.45954912         7583.664    -0.349
   4   3p3/2  3/2  -2   3      -2.38191528         4284.306     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.000
                                      (S)             2.009
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000165

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085267      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085399       345275.143     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831451       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831518        23350.208     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924581        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924601        -1182.320    -0.333
   5   2p1/2 -1/2   1   6      -4.01159929        -6010.469     0.333
   5   2p3/2  1/2  -2   3      -3.97924621         1182.357     0.333
   5   2p1/2  1/2   1   3      -4.01159908         6010.431    -0.333
   5   2p3/2  3/2  -2   2      -3.97924641         3547.015     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    -355.64715272     -1761353.787    -0.992
   6   1s1/2  1/2  -1   2    -355.64715036      1761353.798     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981182      -154128.738    -0.999
   6   2s1/2  1/2  -1   2     -38.15980402       154128.770     0.999
                                                      0.031    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244607       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244368        -8615.423    -0.333
   6   2p1/2 -1/2   1   5     -31.71543083       -45066.973     0.332
   6   2p3/2  1/2  -2   3     -31.29244130         8615.178     0.333
   6   2p1/2  1/2   1   2     -31.71543319        45067.212    -0.332
   6   2p3/2  3/2  -2   2     -31.29243891        25845.904     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108164       -21256.175    -1.000
   6   3s1/2  1/2  -1   3      -3.39105622        21256.191     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731566        -2974.431    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730667         -991.944    -0.333
   6   3p1/2 -1/2   1   5      -1.70555834        -5200.409     0.333
   6   3p3/2  1/2  -2   3      -1.65729769          991.013     0.334
   6   3p1/2  1/2   1   3      -1.70556729         5201.334    -0.334
   6   3p3/2  3/2  -2   3      -1.65728871         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.057
                                      (S)             0.058
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000049

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466605     -2023733.589    -0.991
   7   1s1/2  1/2  -1   2    -392.05466457      2023733.584     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01055957      -180158.323    -0.998
   7   2s1/2  1/2  -1   3     -43.01065140       180157.808     0.998
                                                     -0.515     0.000

   7   2p3/2 -3/2  -2   9     -35.61455986       -30276.019    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458369       -10090.830    -0.333
   7   2p1/2 -1/2   1   5     -36.13489673       -53014.367     0.332
   7   2p3/2  1/2  -2   3     -35.61460753        10093.154     0.333
   7   2p1/2  1/2   1   3     -36.13487341        53012.132    -0.332
   7   2p3/2  3/2  -2   2     -35.61463137        30275.932     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95330077       -25413.845    -1.000
   7   3s1/2  1/2  -1   3      -3.95353644        25414.025     1.000
                                                      0.179    -0.000

   7   3p3/2 -3/2  -2  14      -2.03447884        -3605.518    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455504        -1198.095    -0.337
   7   3p1/2 -1/2   1   5      -2.09619083        -6336.627     0.336
   7   3p3/2  1/2  -2   3      -2.03463142         1205.640     0.330
   7   3p1/2  1/2   1   3      -2.09611417         6329.039    -0.330
   7   3p3/2  3/2  -2   3      -2.03470800         3605.563     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.339
                                      (S)            -0.340
  *********************************************************


          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    -430.21958015     -2312162.300    -0.990
   8   1s1/2  1/2  -1   2    -430.21958688      2312162.072     0.990
                                                     -0.227     0.000

   8   2s1/2 -1/2  -1   7     -48.06333798      -209114.207    -0.998
   8   2s1/2  1/2  -1   3     -48.06473373       209106.435     0.998
                                                     -7.772     0.000

   8   2p3/2 -3/2  -2   9     -40.11818050       -35187.486    -0.998
   8   2p3/2 -1/2  -2   3     -40.11854452       -11712.019    -0.334
   8   2p1/2 -1/2   1   5     -40.75250470       -61899.879     0.333
   8   2p3/2  1/2  -2   3     -40.11890895        11745.954     0.331
   8   2p1/2  1/2   1   3     -40.75214833        61867.276    -0.330
   8   2p3/2  3/2  -2   3     -40.11927379        35186.173     0.998
                                                      0.020     0.000

   8   3s1/2 -1/2  -1  11      -4.50038808       -29951.506    -1.000
   8   3s1/2  1/2  -1   3      -4.50366030        29954.894     1.000
                                                      3.388    -0.000

   8   3p3/2 -3/2  -2  14      -2.39275112        -4287.590    -1.000
   8   3p3/2 -1/2  -2   4      -2.39378205        -1382.353    -0.369
   8   3p1/2 -1/2   1   5      -2.47168809        -7615.697     0.369
   8   3p3/2  1/2  -2   4      -2.39484113         1482.345     0.296
   8   3p1/2  1/2   1   4      -2.47062413         7514.939    -0.295
   8   3p3/2  3/2  -2   3      -2.39593081         4288.356     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.591
                                      (S)            -4.611
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000310


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324756149
                  INT       -0.0324756149     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000350328
                  INT       -0.0000350328     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008770
                  INT        0.0000008770     RAT   0.9999999999
 IT   2  charge   DNS       -0.0240561631
                  INT       -0.0240561631     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001102492
                  INT       -0.0001102492     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000208008
                  INT       -0.0000208008     RAT   1.0000000000
 IT   3  charge   DNS        0.0010831665
                  INT        0.0010831665     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007047328
                  INT       -0.0007047328     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000134717
                  INT        0.0000134717     RAT   1.0000000000
 IT   4  charge   DNS        0.0152212650
                  INT        0.0152212650     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007765792
                  INT       -0.0007765792     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000021878
                  INT       -0.0000021878     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303546
                  INT       -0.0329303546     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000403120
                  INT       -0.0000403120     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000099
                  INT       -0.0000000099     RAT   1.0000000017
 IT   6  charge   DNS       -0.0499935702
                  INT       -0.0499935702     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001784097
                  INT       -0.0001784097     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000037096
                  INT        0.0000037096     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436129781
                  INT       -0.0436129781     RAT   1.0000000000
 IT   7  spin     DNS        0.0000041371
                  INT        0.0000041371     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000146235
                  INT       -0.0000146235     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277623929
                  INT       -0.0277623929     RAT   1.0000000000
 IT   8  spin     DNS        0.0011885986
                  INT        0.0011885986     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000737818
                  INT       -0.0000737818     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997692
 <SCF>:     TOTDOSEF    30.2885196120  TOTDOSEFX   30.2885196120

 <CHRDNS>:  TOTNOS       8.9999997692  DQ          -0.0000002308
 <CHRDNS>:  TOTDOS      30.2885196120  TOTDOSX     30.2885196120


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000023 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69920527


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0003  -0.0001  -0.00000  0.00000    -0.36 s      0.00
  p    1.5605   1.5347    0.0029  -0.0002   0.00011 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0059   0.0002  -0.00030 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0013   0.0001  -0.00007  0.00000   -0.00
 sum   3.5359   2.9680    0.0104  -0.0000  -0.00026 -0.00000    -0.36 v+c   -0.36
 E_band         1.28631621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.50 s      0.20
  p    2.6621   0.6619   -0.0046  -0.0001   0.00003 -0.00001    -0.01 ns    -0.00
  d   17.3150   2.6044   -0.1368  -0.0020   0.00649 -0.00008    -0.01 cor    0.19
  f    0.3788   0.0666    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.5215   3.8965   -0.1401  -0.0021   0.00647 -0.00008    -0.52 v+c   -0.32
 E_band         2.21885624 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0002  -0.00000  0.00000    -1.06 s      0.99
  p    2.4759   0.7278   -0.0026  -0.0003   0.00005 -0.00001    -0.00 ns    -0.01
  d   17.7895   3.5920   -0.0726  -0.0101   0.00250  0.00014     0.07 cor    0.98
  f    0.3654   0.0633    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.7913   4.9896   -0.0738  -0.0104   0.00250  0.00014    -0.99 v+c   -0.00
 E_band         2.86839534 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.65 s      2.01
  p    2.4089   0.7692   -0.0016  -0.0004   0.00006 -0.00001    -0.00 ns    -0.01
  d   16.2501   4.5988    0.0507  -0.0200  -0.00440  0.00017     0.15 cor    2.00
  f    0.3523   0.0605    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  19.1714   6.0683    0.0505  -0.0206  -0.00439  0.00017    -1.50 v+c    0.50
 E_band         3.50216588 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0013   0.0001  -0.00000 -0.00000     0.26 s      0.01
  p    1.4920   1.5392    0.0031  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d    1.9190   0.3695   -0.0027  -0.0003   0.00022 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum   3.9889   3.0118    0.0013  -0.0004   0.00018  0.00000     0.26 v+c    0.27
 E_band         1.26496046 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0011  -0.0000  -0.00000  0.00000    -0.14 s      0.06
  p    2.0715   0.7246    0.0014  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   11.9302   2.5905    0.0489  -0.0005  -0.00223  0.00002     0.01 cor    0.06
  f    0.3698   0.0687   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  14.5884   3.9358    0.0510  -0.0010  -0.00228  0.00002    -0.12 v+c   -0.07
 E_band         2.16197050 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0011   0.0000  -0.00000 -0.00000     0.17 s     -0.34
  p    1.9746   0.7830    0.0017  -0.0002  -0.00007  0.00000     0.00 ns     0.00
  d   16.7910   3.5852    0.0891   0.0035  -0.00286 -0.00010    -0.04 cor   -0.34
  f    0.3550   0.0657   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  19.3396   5.0266    0.0916   0.0033  -0.00291 -0.00010     0.14 v+c   -0.20
 E_band         2.80457974 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0011   0.0004  -0.00000 -0.00000     2.64 s     -4.61
  p    1.9596   0.8148    0.0011   0.0004  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2774   4.6079    0.1093   0.0457   0.01539 -0.00064    -0.44 cor   -4.59
  f    0.3409   0.0627   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.8028   6.1069    0.1112   0.0465   0.01535 -0.00064     2.20 v+c   -2.40
 E_band         3.45569486 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2885   9.0000             0.0033           -0.00010
 E_band         4.88406729 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968040351426373     
 <SCF>:   QEL    21.896543023311647     
 <SCF>:   QEL    22.989640145014199     
 <SCF>:   QEL    24.068280677922086     
 <SCF>:   QEL    13.011771328679353     
 <SCF>:   QEL    21.935752777306917     
 <SCF>:   QEL    23.026558996291346     
 <SCF>:   QEL    24.106872093634276     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10687   0.10687  -0.00000    2   0.00714  -0.00501

     total energy       -3090.30211417

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.1219D-05     B =  1.8591D-06
     rms-error for type  2:  V =  3.9190D-06     B =  3.8341D-06
     rms-error for type  3:  V =  4.1371D-06     B =  1.7461D-05
     rms-error for type  4:  V =  1.0504D-05     B =  2.1123D-05
     rms-error for type  5:  V =  1.2603D-05     B =  4.1797D-06
     rms-error for type  6:  V =  1.2734D-06     B =  7.4503D-06
     rms-error for type  7:  V =  7.1757D-06     B =  3.3629D-06
     rms-error for type  8:  V =  1.5818D-05     B =  6.4073D-05
     iter. 130     average:  V =  1.5818D-05     B =  6.4073D-05

     execution time for last iteration        13.756 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 130 ERR 0.158E-04 0.641E-04 EF  0.69921  0.00000 D  30.289 M   0.0033  -0.0001
     ETOT      -3090.30211417    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388231     2     2    core     -
          Al     1  13   2  s  1/2      -6.751621     2     4    core     -
          Al     1  13   2  p  1/2      -3.994706
          Al     1  13   2  p  3/2      -3.962382     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622575     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133213     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689059
          Ti     2  22   2  p  3/2     -31.266059     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.031534     2     2    core     -
          V      3  23   2  s  1/2     -42.986893     2     4    core     -
          V      3  23   2  p  1/2     -36.111249
          V      3  23   2  p  3/2     -35.590957     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016045     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204726     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050079     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738299
          Cr     4  24   2  p  3/2     -40.104706     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489615     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459313
          Cr     4  24   3  p  3/2      -2.382604     6    18    core     -

          Al     5  13   1  s  1/2    -109.410853     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011599
          Al     5  13   2  p  3/2      -3.979246     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647152     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292443     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391069     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657302     6    18    core     -

          V      7  23   1  s  1/2    -392.054666     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096152
          V      7  23   3  p  3/2      -2.034593     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219585     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064036     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752327
          Cr     8  24   2  p  3/2     -40.118728     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502024     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471127
          Cr     8  24   3  p  3/2      -2.394341     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823349      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38822916       345271.655     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162304       -23337.711    -1.000
   1   2s1/2  1/2  -1   2      -6.75161823        23337.709     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238499        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238310        -1181.515    -0.333
   1   2p1/2 -1/2   1   5      -3.99470495        -6005.262     0.333
   1   2p3/2  1/2  -2   2      -3.96238121         1181.168     0.333
   1   2p1/2  1/2   1   2      -3.99470684         6005.608    -0.333
   1   2p3/2  3/2  -2   2      -3.96237932         3544.024     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    -355.62257605     -1761355.440    -0.992
   2   1s1/2  1/2  -1   2    -355.62257488      1761355.445     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13323523      -154129.701    -0.999
   2   2s1/2  1/2  -1   2     -38.13319125       154129.936     0.999
                                                      0.235    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607679       -25846.418    -0.998
   2   2p3/2 -1/2  -2   4     -31.26606508        -8616.079    -0.333
   2   2p1/2 -1/2   1   5     -31.68905370       -45067.470     0.332
   2   2p3/2  1/2  -2   3     -31.26605337         8614.880     0.333
   2   2p1/2  1/2   1   3     -31.68906519        45068.629    -0.332
   2   2p3/2  3/2  -2   2     -31.26604166        25846.458     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37056122       -21222.687    -1.000
   2   3s1/2  1/2  -1   3      -3.37043402        21222.642     1.000
                                                     -0.045     0.000

   2   3p3/2 -3/2  -2  14      -1.63853879        -2966.700    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849700         -991.074    -0.331
   2   3p1/2 -1/2   1   5      -1.68655808        -5185.496     0.331
   2   3p3/2  1/2  -2   3      -1.63845528          986.739     0.336
   2   3p1/2  1/2   1   3      -1.68659988         5189.842    -0.335
   2   3p3/2  3/2  -2   3      -1.63841363         2966.688     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.193
                                      (S)             0.195
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000089

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03153535     -2023733.298    -0.991
   3   1s1/2  1/2  -1   2    -392.03153333      2023733.333     0.991
                                                      0.035    -0.000

   3   2s1/2 -1/2  -1   7     -42.98701859      -180157.283    -0.998
   3   2s1/2  1/2  -1   3     -42.98676731       180158.662     0.998
                                                      1.379    -0.000

   3   2p3/2 -3/2  -2   9     -35.59105602       -30275.987    -0.998
   3   2p3/2 -1/2  -2   3     -35.59098998       -10095.256    -0.332
   3   2p1/2 -1/2   1   5     -36.11121700       -53010.385     0.331
   3   2p3/2  1/2  -2   3     -35.59092395        10088.817     0.333
   3   2p1/2  1/2   1   3     -36.11128166        53016.588    -0.332
   3   2p3/2  3/2  -2   3     -35.59085794        30276.221     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93398673       -25388.884    -1.000
   3   3s1/2  1/2  -1   3      -3.93333362        25388.455     1.000
                                                     -0.430     0.000

   3   3p3/2 -3/2  -2  14      -2.01636495        -3599.432    -1.000
   3   3p3/2 -1/2  -2   4      -2.01615042        -1210.478    -0.324
   3   3p1/2 -1/2   1   5      -2.07737242        -6311.647     0.324
   3   3p3/2  1/2  -2   3      -2.01593739         1189.429     0.342
   3   3p1/2  1/2   1   3      -2.07758609         6332.794    -0.342
   3   3p3/2  3/2  -2   3      -2.01572582         3599.331     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.979
                                      (S)             0.985
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000191

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20472898     -2312159.462    -0.990
   4   1s1/2  1/2  -1   2    -430.20472395      2312159.564     0.990
                                                      0.102    -0.000

   4   2s1/2 -1/2  -1   7     -48.05037968      -209107.413    -0.998
   4   2s1/2  1/2  -1   3     -48.04977774       209110.755     0.998
                                                      3.342    -0.000

   4   2p3/2 -3/2  -2   9     -40.10494248       -35186.236    -0.998
   4   2p3/2 -1/2  -2   3     -40.10478499       -11736.177    -0.332
   4   2p1/2 -1/2   1   5     -40.73822190       -61876.021     0.331
   4   2p3/2  1/2  -2   3     -40.10462758        11721.518     0.333
   4   2p1/2  1/2   1   3     -40.73837584        61890.107    -0.332
   4   2p3/2  3/2  -2   3     -40.10447024        35186.800     0.998
                                                     -0.009    -0.000

   4   3s1/2 -1/2  -1  11      -4.49032267       -29940.801    -1.000
   4   3s1/2  1/2  -1   3      -4.48890733        29939.364     1.000
                                                     -1.436     0.000

   4   3p3/2 -3/2  -2  14      -2.38329213        -4284.630    -1.000
   4   3p3/2 -1/2  -2   4      -2.38282781        -1450.356    -0.317
   4   3p1/2 -1/2   1   5      -2.45908816        -7540.060     0.317
   4   3p3/2  1/2  -2   3      -2.38236911         1407.092     0.349
   4   3p1/2  1/2   1   3      -2.45954893         7583.648    -0.349
   4   3p3/2  3/2  -2   3      -2.38191581         4284.306     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.998
                                      (S)             2.007
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000165

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085270      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085401       345275.143     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831452       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831519        23350.208     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924582        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924602        -1182.319    -0.333
   5   2p1/2 -1/2   1   6      -4.01159930        -6010.469     0.333
   5   2p3/2  1/2  -2   3      -3.97924622         1182.357     0.333
   5   2p1/2  1/2   1   3      -4.01159909         6010.431    -0.333
   5   2p3/2  3/2  -2   2      -3.97924643         3547.015     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    -355.64715298     -1761353.788    -0.992
   6   1s1/2  1/2  -1   2    -355.64715063      1761353.798     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981186      -154128.739    -0.999
   6   2s1/2  1/2  -1   2     -38.15980412       154128.770     0.999
                                                      0.031    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244613       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244376        -8615.422    -0.333
   6   2p1/2 -1/2   1   5     -31.71543093       -45066.974     0.332
   6   2p3/2  1/2  -2   3     -31.29244139         8615.179     0.333
   6   2p1/2  1/2   1   2     -31.71543327        45067.211    -0.332
   6   2p3/2  3/2  -2   2     -31.29243903        25845.905     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108153       -21256.175    -1.000
   6   3s1/2  1/2  -1   3      -3.39105629        21256.191     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731555        -2974.431    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730662         -991.941    -0.333
   6   3p1/2 -1/2   1   5      -1.70555835        -5200.412     0.333
   6   3p3/2  1/2  -2   3      -1.65729770          991.016     0.334
   6   3p1/2  1/2   1   3      -1.70556724         5201.330    -0.334
   6   3p3/2  3/2  -2   3      -1.65728878         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.057
                                      (S)             0.057
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000048

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466642     -2023733.590    -0.991
   7   1s1/2  1/2  -1   2    -392.05466494      2023733.585     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01055929      -180158.325    -0.998
   7   2s1/2  1/2  -1   3     -43.01065193       180157.806     0.998
                                                     -0.519     0.000

   7   2p3/2 -3/2  -2   9     -35.61455969       -30276.020    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458374       -10090.820    -0.333
   7   2p1/2 -1/2   1   5     -36.13489699       -53014.378     0.332
   7   2p3/2  1/2  -2   3     -35.61460778        10093.165     0.333
   7   2p1/2  1/2   1   3     -36.13487346        53012.122    -0.332
   7   2p3/2  3/2  -2   2     -35.61463183        30275.931     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95329972       -25413.845    -1.000
   7   3s1/2  1/2  -1   3      -3.95353749        25414.025     1.000
                                                      0.181    -0.000

   7   3p3/2 -3/2  -2  14      -2.03447782        -3605.518    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455470        -1198.062    -0.337
   7   3p1/2 -1/2   1   5      -2.09619118        -6336.661     0.336
   7   3p3/2  1/2  -2   3      -2.03463177         1205.674     0.330
   7   3p1/2  1/2   1   3      -2.09611383         6329.004    -0.330
   7   3p3/2  3/2  -2   3      -2.03470903         3605.563     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.342
                                      (S)            -0.343
  *********************************************************


          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    -430.21958124     -2312162.300    -0.990
   8   1s1/2  1/2  -1   2    -430.21958796      2312162.074     0.990
                                                     -0.226     0.000

   8   2s1/2 -1/2  -1   7     -48.06334107      -209114.193    -0.998
   8   2s1/2  1/2  -1   3     -48.06473155       209106.451     0.998
                                                     -7.742     0.000

   8   2p3/2 -3/2  -2   9     -40.11818309       -35187.484    -0.998
   8   2p3/2 -1/2  -2   3     -40.11854574       -11712.082    -0.334
   8   2p1/2 -1/2   1   5     -40.75250456       -61899.818     0.333
   8   2p3/2  1/2  -2   3     -40.11890880        11745.890     0.331
   8   2p1/2  1/2   1   3     -40.75214954        61867.338    -0.330
   8   2p3/2  3/2  -2   3     -40.11927226        35186.176     0.998
                                                      0.020     0.000

   8   3s1/2 -1/2  -1  11      -4.50039430       -29951.513    -1.000
   8   3s1/2  1/2  -1   3      -4.50365418        29954.888     1.000
                                                      3.375    -0.000

   8   3p3/2 -3/2  -2  14      -2.39275717        -4287.592    -1.000
   8   3p3/2 -1/2  -2   4      -2.39378431        -1382.519    -0.369
   8   3p1/2 -1/2   1   5      -2.47168592        -7615.530     0.369
   8   3p3/2  1/2  -2   4      -2.39483941         1482.133     0.296
   8   3p1/2  1/2   1   4      -2.47062596         7515.152    -0.296
   8   3p3/2  3/2  -2   3      -2.39592486         4288.355     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.574
                                      (S)            -4.594
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000309


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324756206
                  INT       -0.0324756206     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000349034
                  INT       -0.0000349034     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008748
                  INT        0.0000008748     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240561103
                  INT       -0.0240561103     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001096347
                  INT       -0.0001096347     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000207340
                  INT       -0.0000207340     RAT   1.0000000000
 IT   3  charge   DNS        0.0010831782
                  INT        0.0010831782     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007023140
                  INT       -0.0007023140     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000134272
                  INT        0.0000134272     RAT   1.0000000000
 IT   4  charge   DNS        0.0152212727
                  INT        0.0152212727     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007743548
                  INT       -0.0007743548     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000022053
                  INT       -0.0000022053     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303546
                  INT       -0.0329303546     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000401652
                  INT       -0.0000401652     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000072
                  INT       -0.0000000072     RAT   0.9999999975
 IT   6  charge   DNS       -0.0499935762
                  INT       -0.0499935762     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001777103
                  INT       -0.0001777103     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000037086
                  INT        0.0000037086     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436129883
                  INT       -0.0436129883     RAT   1.0000000000
 IT   7  spin     DNS        0.0000048871
                  INT        0.0000048871     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000146146
                  INT       -0.0000146146     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277624850
                  INT       -0.0277624850     RAT   1.0000000000
 IT   8  spin     DNS        0.0011846498
                  INT        0.0011846498     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000735290
                  INT       -0.0000735290     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999996120
 <SCF>:     TOTDOSEF    30.2885181296  TOTDOSEFX   30.2885181296

 <CHRDNS>:  TOTNOS       8.9999996120  DQ          -0.0000003880
 <CHRDNS>:  TOTDOS      30.2885181296  TOTDOSX     30.2885181296


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000039 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69920529


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0003  -0.0001  -0.00000  0.00000    -0.36 s      0.00
  p    1.5605   1.5347    0.0029  -0.0002   0.00011 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0059   0.0002  -0.00030 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0013   0.0001  -0.00007  0.00000   -0.00
 sum   3.5359   2.9680    0.0104  -0.0000  -0.00026 -0.00000    -0.36 v+c   -0.36
 E_band         1.28631624 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.49 s      0.19
  p    2.6621   0.6619   -0.0046  -0.0001   0.00003 -0.00001    -0.01 ns    -0.00
  d   17.3150   2.6044   -0.1364  -0.0020   0.00647 -0.00008    -0.01 cor    0.19
  f    0.3788   0.0666    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.5215   3.8965   -0.1397  -0.0021   0.00645 -0.00008    -0.52 v+c   -0.32
 E_band         2.21885637 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0002  -0.00000  0.00000    -1.05 s      0.98
  p    2.4759   0.7278   -0.0025  -0.0003   0.00005 -0.00001    -0.00 ns    -0.01
  d   17.7895   3.5920   -0.0724  -0.0100   0.00249  0.00014     0.07 cor    0.98
  f    0.3654   0.0633    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.7913   4.9896   -0.0736  -0.0104   0.00249  0.00014    -0.98 v+c   -0.01
 E_band         2.86839528 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.65 s      2.01
  p    2.4089   0.7692   -0.0016  -0.0004   0.00006 -0.00001    -0.00 ns    -0.01
  d   16.2501   4.5988    0.0507  -0.0199  -0.00440  0.00017     0.15 cor    2.00
  f    0.3523   0.0605    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  19.1714   6.0683    0.0505  -0.0205  -0.00439  0.00017    -1.50 v+c    0.50
 E_band         3.50216582 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0013   0.0001  -0.00000 -0.00000     0.25 s      0.01
  p    1.4920   1.5392    0.0031  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d    1.9190   0.3695   -0.0027  -0.0003   0.00022 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum   3.9889   3.0118    0.0013  -0.0004   0.00018  0.00000     0.26 v+c    0.27
 E_band         1.26496052 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0011  -0.0000  -0.00000  0.00000    -0.14 s      0.06
  p    2.0715   0.7246    0.0014  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   11.9302   2.5905    0.0487  -0.0005  -0.00222  0.00002     0.01 cor    0.06
  f    0.3698   0.0687   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  14.5883   3.9358    0.0509  -0.0010  -0.00228  0.00002    -0.12 v+c   -0.07
 E_band         2.16197047 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0011   0.0000  -0.00000 -0.00000     0.17 s     -0.34
  p    1.9746   0.7830    0.0017  -0.0002  -0.00007  0.00000     0.00 ns     0.00
  d   16.7910   3.5852    0.0889   0.0036  -0.00285 -0.00010    -0.04 cor   -0.34
  f    0.3550   0.0657   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  19.3396   5.0266    0.0914   0.0033  -0.00291 -0.00010     0.14 v+c   -0.20
 E_band         2.80457993 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0011   0.0004  -0.00000 -0.00000     2.63 s     -4.59
  p    1.9596   0.8148    0.0011   0.0004  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2774   4.6079    0.1090   0.0455   0.01533 -0.00064    -0.44 cor   -4.57
  f    0.3409   0.0627   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.8028   6.1069    0.1109   0.0463   0.01528 -0.00064     2.19 v+c   -2.39
 E_band         3.45569518 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2885   9.0000             0.0033           -0.00010
 E_band         4.88406741 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968040381960902     
 <SCF>:   QEL    21.896543141498306     
 <SCF>:   QEL    22.989639946835144     
 <SCF>:   QEL    24.068280463688620     
 <SCF>:   QEL    13.011771424559841     
 <SCF>:   QEL    21.935752654090731     
 <SCF>:   QEL    23.026559271575763     
 <SCF>:   QEL    24.106872264219405     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10687   0.10687  -0.00000    2   0.00714  -0.00501

     total energy       -3090.30211417

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.0126D-05     B =  1.9495D-06
     rms-error for type  2:  V =  3.2261D-06     B =  3.0052D-06
     rms-error for type  3:  V =  4.0696D-06     B =  1.5896D-05
     rms-error for type  4:  V =  9.3236D-06     B =  2.2588D-05
     rms-error for type  5:  V =  1.2291D-05     B =  4.0846D-06
     rms-error for type  6:  V =  3.5380D-06     B =  7.3594D-06
     rms-error for type  7:  V =  4.5097D-06     B =  2.4097D-06
     rms-error for type  8:  V =  1.6742D-05     B =  6.3021D-05
     iter. 131     average:  V =  1.6742D-05     B =  6.3021D-05

     execution time for last iteration        13.731 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 131 ERR 0.167E-04 0.630E-04 EF  0.69921  0.00000 D  30.289 M   0.0033  -0.0001
     ETOT      -3090.30211417    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388231     2     2    core     -
          Al     1  13   2  s  1/2      -6.751621     2     4    core     -
          Al     1  13   2  p  1/2      -3.994706
          Al     1  13   2  p  3/2      -3.962382     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622573     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133212     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689058
          Ti     2  22   2  p  3/2     -31.266058     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.031532     2     2    core     -
          V      3  23   2  s  1/2     -42.986892     2     4    core     -
          V      3  23   2  p  1/2     -36.111248
          V      3  23   2  p  3/2     -35.590956     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016045     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204723     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050077     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738297
          Cr     4  24   2  p  3/2     -40.104705     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489615     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459313
          Cr     4  24   3  p  3/2      -2.382604     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011599
          Al     5  13   2  p  3/2      -3.979246     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647151     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391069     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657302     6    18    core     -

          V      7  23   1  s  1/2    -392.054664     2     2    core     -
          V      7  23   2  s  1/2     -43.010605     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614595     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096152
          V      7  23   3  p  3/2      -2.034593     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219581     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064035     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752325
          Cr     8  24   2  p  3/2     -40.118726     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502024     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471127
          Cr     8  24   3  p  3/2      -2.394341     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823333      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38822903       345271.655     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162319       -23337.711    -1.000
   1   2s1/2  1/2  -1   2      -6.75161840        23337.709     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238512        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238324        -1181.514    -0.333
   1   2p1/2 -1/2   1   5      -3.99470510        -6005.263     0.333
   1   2p3/2  1/2  -2   2      -3.96238136         1181.169     0.333
   1   2p1/2  1/2   1   2      -3.99470698         6005.607    -0.333
   1   2p3/2  3/2  -2   2      -3.96237948         3544.024     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    -355.62257349     -1761355.438    -0.992
   2   1s1/2  1/2  -1   2    -355.62257234      1761355.442     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13323416      -154129.699    -0.999
   2   2s1/2  1/2  -1   2     -38.13319043       154129.933     0.999
                                                      0.233    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607557       -25846.417    -0.998
   2   2p3/2 -1/2  -2   4     -31.26606393        -8616.075    -0.333
   2   2p1/2 -1/2   1   5     -31.68905260       -45067.473     0.332
   2   2p3/2  1/2  -2   3     -31.26605228         8614.883     0.333
   2   2p1/2  1/2   1   3     -31.68906402        45068.625    -0.332
   2   2p3/2  3/2  -2   2     -31.26604064        25846.457     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37056082       -21222.686    -1.000
   2   3s1/2  1/2  -1   3      -3.37043437        21222.641     1.000
                                                     -0.045     0.000

   2   3p3/2 -3/2  -2  14      -1.63853841        -2966.700    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849686         -991.061    -0.331
   2   3p1/2 -1/2   1   5      -1.68655818        -5185.509     0.331
   2   3p3/2  1/2  -2   3      -1.63845539          986.751     0.336
   2   3p1/2  1/2   1   3      -1.68659974         5189.829    -0.335
   2   3p3/2  3/2  -2   3      -1.63841398         2966.688     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.192
                                      (S)             0.194
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000088

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03153274     -2023733.295    -0.991
   3   1s1/2  1/2  -1   2    -392.03153073      2023733.331     0.991
                                                      0.035    -0.000

   3   2s1/2 -1/2  -1   7     -42.98701700      -180157.283    -0.998
   3   2s1/2  1/2  -1   3     -42.98676697       180158.656     0.998
                                                      1.372    -0.000

   3   2p3/2 -3/2  -2   9     -35.59105438       -30275.987    -0.998
   3   2p3/2 -1/2  -2   3     -35.59098866       -10095.240    -0.332
   3   2p1/2 -1/2   1   5     -36.11121600       -53010.399     0.331
   3   2p3/2  1/2  -2   3     -35.59092296        10088.833     0.333
   3   2p1/2  1/2   1   3     -36.11128034        53016.571    -0.332
   3   2p3/2  3/2  -2   3     -35.59085728        30276.219     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93398512       -25388.882    -1.000
   3   3s1/2  1/2  -1   3      -3.93333526        25388.455     1.000
                                                     -0.428     0.000

   3   3p3/2 -3/2  -2  14      -2.01636337        -3599.432    -1.000
   3   3p3/2 -1/2  -2   4      -2.01614992        -1210.424    -0.324
   3   3p1/2 -1/2   1   5      -2.07737295        -6311.701     0.324
   3   3p3/2  1/2  -2   3      -2.01593795         1189.480     0.342
   3   3p1/2  1/2   1   3      -2.07758555         6332.743    -0.342
   3   3p3/2  3/2  -2   3      -2.01572743         3599.331     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.974
                                      (S)             0.980
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000190

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20472508     -2312159.458    -0.990
   4   1s1/2  1/2  -1   2    -430.20472007      2312159.560     0.990
                                                      0.101    -0.000

   4   2s1/2 -1/2  -1   7     -48.05037769      -209107.411    -0.998
   4   2s1/2  1/2  -1   3     -48.04977679       209110.747     0.998
                                                      3.336    -0.000

   4   2p3/2 -3/2  -2   9     -40.10494033       -35186.235    -0.998
   4   2p3/2 -1/2  -2   3     -40.10478311       -11736.163    -0.332
   4   2p1/2 -1/2   1   5     -40.73822026       -61876.031     0.331
   4   2p3/2  1/2  -2   3     -40.10462597        11721.531     0.333
   4   2p1/2  1/2   1   3     -40.73837394        61890.092    -0.332
   4   2p3/2  3/2  -2   3     -40.10446891        35186.799     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.49032144       -29940.798    -1.000
   4   3s1/2  1/2  -1   3      -4.48890857        29939.364     1.000
                                                     -1.434     0.000

   4   3p3/2 -3/2  -2  14      -2.38329092        -4284.630    -1.000
   4   3p3/2 -1/2  -2   4      -2.38282743        -1450.316    -0.317
   4   3p1/2 -1/2   1   5      -2.45908854        -7540.100     0.317
   4   3p3/2  1/2  -2   3      -2.38236953         1407.128     0.349
   4   3p1/2  1/2   1   3      -2.45954851         7583.611    -0.349
   4   3p3/2  3/2  -2   3      -2.38191702         4284.306     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.994
                                      (S)             2.003
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000165

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085285      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085417       345275.143     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831465       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831533        23350.208     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924595        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924616        -1182.319    -0.333
   5   2p1/2 -1/2   1   6      -4.01159944        -6010.469     0.333
   5   2p3/2  1/2  -2   3      -3.97924636         1182.357     0.333
   5   2p1/2  1/2   1   3      -4.01159923         6010.430    -0.333
   5   2p3/2  3/2  -2   2      -3.97924657         3547.015     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    -355.64715200     -1761353.787    -0.992
   6   1s1/2  1/2  -1   2    -355.64714967      1761353.797     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981154      -154128.738    -0.999
   6   2s1/2  1/2  -1   2     -38.15980389       154128.768     0.999
                                                      0.031    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244574       -25845.899    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244340        -8615.421    -0.333
   6   2p1/2 -1/2   1   5     -31.71543059       -45066.974     0.332
   6   2p3/2  1/2  -2   3     -31.29244106         8615.181     0.333
   6   2p1/2  1/2   1   2     -31.71543291        45067.210    -0.332
   6   2p3/2  3/2  -2   2     -31.29243872        25845.904     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108142       -21256.175    -1.000
   6   3s1/2  1/2  -1   3      -3.39105646        21256.191     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731544        -2974.431    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730660         -991.936    -0.333
   6   3p1/2 -1/2   1   5      -1.70555843        -5200.417     0.333
   6   3p3/2  1/2  -2   3      -1.65729777          991.021     0.334
   6   3p1/2  1/2   1   3      -1.70556722         5201.326    -0.334
   6   3p3/2  3/2  -2   3      -1.65728895         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.057
                                      (S)             0.057
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000048

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466519     -2023733.588    -0.991
   7   1s1/2  1/2  -1   2    -392.05466372      2023733.583     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01055864      -180158.325    -0.998
   7   2s1/2  1/2  -1   3     -43.01065182       180157.803     0.998
                                                     -0.522     0.000

   7   2p3/2 -3/2  -2   9     -35.61455900       -30276.020    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458319       -10090.813    -0.333
   7   2p1/2 -1/2   1   5     -36.13489658       -53014.384     0.332
   7   2p3/2  1/2  -2   3     -35.61460738        10093.171     0.333
   7   2p1/2  1/2   1   3     -36.13487291        53012.115    -0.332
   7   2p3/2  3/2  -2   2     -35.61463158        30275.931     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95329904       -25413.844    -1.000
   7   3s1/2  1/2  -1   3      -3.95353822        25414.026     1.000
                                                      0.182    -0.000

   7   3p3/2 -3/2  -2  14      -2.03447715        -3605.518    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455449        -1198.039    -0.337
   7   3p1/2 -1/2   1   5      -2.09619143        -6336.683     0.336
   7   3p3/2  1/2  -2   3      -2.03463201         1205.697     0.330
   7   3p1/2  1/2   1   3      -2.09611363         6328.981    -0.330
   7   3p3/2  3/2  -2   3      -2.03470974         3605.563     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    -430.21957790     -2312162.296    -0.990
   8   1s1/2  1/2  -1   2    -430.21958459      2312162.071     0.990
                                                     -0.225     0.000

   8   2s1/2 -1/2  -1   7     -48.06334315      -209114.171    -0.998
   8   2s1/2  1/2  -1   3     -48.06472729       209106.464     0.998
                                                     -7.707     0.000

   8   2p3/2 -3/2  -2   9     -40.11818423       -35187.480    -0.998
   8   2p3/2 -1/2  -2   3     -40.11854523       -11712.159    -0.334
   8   2p1/2 -1/2   1   5     -40.75250238       -61899.743     0.333
   8   2p3/2  1/2  -2   3     -40.11890663        11745.812     0.331
   8   2p1/2  1/2   1   3     -40.75214898        61867.411    -0.330
   8   2p3/2  3/2  -2   3     -40.11926843        35186.178     0.998
                                                      0.020     0.000

   8   3s1/2 -1/2  -1  11      -4.50040182       -29951.520    -1.000
   8   3s1/2  1/2  -1   3      -4.50364683        29954.880     1.000
                                                      3.359    -0.000

   8   3p3/2 -3/2  -2  14      -2.39276446        -4287.593    -1.000
   8   3p3/2 -1/2  -2   4      -2.39378705        -1382.719    -0.369
   8   3p1/2 -1/2   1   5      -2.47168331        -7615.328     0.369
   8   3p3/2  1/2  -2   4      -2.39483734         1481.879     0.296
   8   3p1/2  1/2   1   4      -2.47062818         7515.408    -0.296
   8   3p3/2  3/2  -2   3      -2.39591771         4288.353     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.553
                                      (S)            -4.573
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000308


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324756394
                  INT       -0.0324756394     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000347435
                  INT       -0.0000347435     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008716
                  INT        0.0000008716     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240559776
                  INT       -0.0240559776     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001089965
                  INT       -0.0001089965     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000206462
                  INT       -0.0000206462     RAT   1.0000000000
 IT   3  charge   DNS        0.0010832301
                  INT        0.0010832301     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006994052
                  INT       -0.0006994052     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000133769
                  INT        0.0000133769     RAT   1.0000000000
 IT   4  charge   DNS        0.0152212705
                  INT        0.0152212705     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007714739
                  INT       -0.0007714739     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000022170
                  INT       -0.0000022170     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303591
                  INT       -0.0329303591     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000399871
                  INT       -0.0000399871     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000048
                  INT       -0.0000000048     RAT   0.9999999922
 IT   6  charge   DNS       -0.0499935955
                  INT       -0.0499935955     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001768696
                  INT       -0.0001768696     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000037042
                  INT        0.0000037042     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436130452
                  INT       -0.0436130452     RAT   1.0000000000
 IT   7  spin     DNS        0.0000055535
                  INT        0.0000055535     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000145862
                  INT       -0.0000145862     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277626552
                  INT       -0.0277626552     RAT   1.0000000000
 IT   8  spin     DNS        0.0011798117
                  INT        0.0011798117     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000732166
                  INT       -0.0000732166     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000011351
 <SCF>:     TOTDOSEF    30.2884988343  TOTDOSEFX   30.2884988343

 <CHRDNS>:  TOTNOS       9.0000011351  DQ           0.0000011351
 <CHRDNS>:  TOTDOS      30.2884988343  TOTDOSX     30.2884988343


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000114 els.
 E_F CORRECTION     -0.00000004
 NEW FERMI ENERGY    0.69920525


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0003  -0.0001  -0.00000  0.00000    -0.36 s      0.00
  p    1.5605   1.5347    0.0029  -0.0002   0.00011 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0059   0.0002  -0.00030 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0013   0.0001  -0.00007  0.00000   -0.00
 sum   3.5359   2.9680    0.0103  -0.0000  -0.00026 -0.00000    -0.36 v+c   -0.36
 E_band         1.28631618 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.49 s      0.19
  p    2.6621   0.6619   -0.0046  -0.0001   0.00003 -0.00001    -0.01 ns    -0.00
  d   17.3149   2.6044   -0.1359  -0.0020   0.00644 -0.00008    -0.01 cor    0.19
  f    0.3788   0.0666    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.5215   3.8965   -0.1392  -0.0021   0.00642 -0.00008    -0.51 v+c   -0.32
 E_band         2.21885635 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0002  -0.0002  -0.00000  0.00000    -1.05 s      0.98
  p    2.4759   0.7278   -0.0025  -0.0003   0.00005 -0.00001    -0.00 ns    -0.01
  d   17.7895   3.5920   -0.0722  -0.0100   0.00248  0.00014     0.07 cor    0.97
  f    0.3654   0.0633    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.7913   4.9896   -0.0734  -0.0104   0.00248  0.00014    -0.98 v+c   -0.01
 E_band         2.86839532 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.64 s      2.00
  p    2.4089   0.7692   -0.0016  -0.0004   0.00006 -0.00001    -0.00 ns    -0.01
  d   16.2501   4.5988    0.0506  -0.0199  -0.00440  0.00017     0.15 cor    1.99
  f    0.3523   0.0605    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  19.1713   6.0683    0.0504  -0.0205  -0.00439  0.00017    -1.50 v+c    0.50
 E_band         3.50216577 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0013   0.0001  -0.00000 -0.00000     0.25 s      0.01
  p    1.4920   1.5392    0.0031  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d    1.9190   0.3695   -0.0026  -0.0003   0.00022 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum   3.9889   3.0118    0.0013  -0.0004   0.00018  0.00000     0.26 v+c    0.27
 E_band         1.26496045 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0011  -0.0000  -0.00000  0.00000    -0.13 s      0.06
  p    2.0715   0.7246    0.0014  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   11.9302   2.5905    0.0486  -0.0005  -0.00222  0.00002     0.01 cor    0.06
  f    0.3698   0.0687   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  14.5883   3.9358    0.0507  -0.0010  -0.00227  0.00002    -0.12 v+c   -0.06
 E_band         2.16197024 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0011   0.0000  -0.00000 -0.00000     0.18 s     -0.35
  p    1.9746   0.7830    0.0017  -0.0002  -0.00007  0.00000     0.00 ns     0.00
  d   16.7909   3.5852    0.0886   0.0036  -0.00284 -0.00010    -0.04 cor   -0.34
  f    0.3550   0.0657   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum  19.3396   5.0266    0.0912   0.0033  -0.00290 -0.00010     0.14 v+c   -0.20
 E_band         2.80457957 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0011   0.0004  -0.00000 -0.00000     2.62 s     -4.57
  p    1.9596   0.8148    0.0011   0.0004  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2775   4.6079    0.1085   0.0453   0.01525 -0.00064    -0.43 cor   -4.55
  f    0.3409   0.0627   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.8028   6.1069    0.1105   0.0461   0.01521 -0.00064     2.18 v+c   -2.37
 E_band         3.45569499 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2885   9.0000             0.0033           -0.00010
 E_band         4.88406713 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968040634039932     
 <SCF>:   QEL    21.896543251089145     
 <SCF>:   QEL    22.989640238851802     
 <SCF>:   QEL    24.068280616863031     
 <SCF>:   QEL    13.011771641230874     
 <SCF>:   QEL    21.935752522652461     
 <SCF>:   QEL    23.026558988879469     
 <SCF>:   QEL    24.106871822130532     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10687   0.10687  -0.00000    2   0.00714  -0.00501

     total energy       -3090.30211417

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  8.1892D-06     B =  1.9733D-06
     rms-error for type  2:  V =  2.9498D-06     B =  2.6829D-06
     rms-error for type  3:  V =  3.3382D-06     B =  1.4998D-05
     rms-error for type  4:  V =  7.6780D-06     B =  2.3726D-05
     rms-error for type  5:  V =  6.0675D-06     B =  4.0469D-06
     rms-error for type  6:  V =  2.3722D-06     B =  7.2295D-06
     rms-error for type  7:  V =  5.2286D-06     B =  3.2377D-06
     rms-error for type  8:  V =  1.2015D-05     B =  6.2140D-05
     iter. 132     average:  V =  1.2015D-05     B =  6.2140D-05

     execution time for last iteration        13.811 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 132 ERR 0.120E-04 0.621E-04 EF  0.69921 -0.00000 D  30.288 M   0.0033  -0.0001
     ETOT      -3090.30211417    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388231     2     2    core     -
          Al     1  13   2  s  1/2      -6.751621     2     4    core     -
          Al     1  13   2  p  1/2      -3.994706
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622566     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133210     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689055
          Ti     2  22   2  p  3/2     -31.266055     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.031525     2     2    core     -
          V      3  23   2  s  1/2     -42.986889     2     4    core     -
          V      3  23   2  p  1/2     -36.111245
          V      3  23   2  p  3/2     -35.590953     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016045     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204712     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050073     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738292
          Cr     4  24   2  p  3/2     -40.104700     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489615     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459313
          Cr     4  24   3  p  3/2      -2.382604     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292441     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391069     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657302     6    18    core     -

          V      7  23   1  s  1/2    -392.054661     2     2    core     -
          V      7  23   2  s  1/2     -43.010604     2     4    core     -
          V      7  23   2  p  1/2     -36.134884
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096152
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219573     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064033     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752322
          Cr     8  24   2  p  3/2     -40.118723     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502025     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471127
          Cr     8  24   3  p  3/2      -2.394341     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823271      -345271.651    -0.997
   1   1s1/2  1/2  -1   2    -109.38822849       345271.655     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162344       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75161875        23337.708     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238530        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238346        -1181.510    -0.333
   1   2p1/2 -1/2   1   5      -3.99470536        -6005.266     0.333
   1   2p3/2  1/2  -2   2      -3.96238162         1181.172     0.333
   1   2p1/2  1/2   1   2      -3.99470720         6005.604    -0.333
   1   2p3/2  3/2  -2   2      -3.96237978         3544.024     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62256651     -1761355.432    -0.992
   2   1s1/2  1/2  -1   2    -355.62256539      1761355.436     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13323096      -154129.694    -0.999
   2   2s1/2  1/2  -1   2     -38.13318833       154129.922     0.999
                                                      0.228    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607201       -25846.416    -0.998
   2   2p3/2 -1/2  -2   4     -31.26606066        -8616.059    -0.333
   2   2p1/2 -1/2   1   5     -31.68904959       -45067.484     0.332
   2   2p3/2  1/2  -2   3     -31.26604931         8614.898     0.333
   2   2p1/2  1/2   1   3     -31.68906072        45068.607    -0.332
   2   2p3/2  3/2  -2   2     -31.26603796        25846.455     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37055910       -21222.684    -1.000
   2   3s1/2  1/2  -1   3      -3.37043588        21222.640     1.000
                                                     -0.044     0.000

   2   3p3/2 -3/2  -2  14      -1.63853672        -2966.699    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849624         -991.005    -0.331
   2   3p1/2 -1/2   1   5      -1.68655862        -5185.564     0.331
   2   3p3/2  1/2  -2   3      -1.63845584          986.806     0.335
   2   3p1/2  1/2   1   3      -1.68659910         5189.773    -0.335
   2   3p3/2  3/2  -2   3      -1.63841550         2966.688     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.187
                                      (S)             0.188
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000085

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152560     -2023733.290    -0.991
   3   1s1/2  1/2  -1   2    -392.03152364      2023733.324     0.991
                                                      0.034    -0.000

   3   2s1/2 -1/2  -1   7     -42.98701163      -180157.290    -0.998
   3   2s1/2  1/2  -1   3     -42.98676694       180158.632     0.998
                                                      1.343    -0.000

   3   2p3/2 -3/2  -2   9     -35.59104907       -30275.988    -0.998
   3   2p3/2 -1/2  -2   3     -35.59098477       -10095.171    -0.332
   3   2p1/2 -1/2   1   5     -36.11121345       -53010.462     0.331
   3   2p3/2  1/2  -2   3     -35.59092047        10088.900     0.333
   3   2p1/2  1/2   1   3     -36.11127642        53016.502    -0.332
   3   2p3/2  3/2  -2   3     -35.59085620        30276.215     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93397814       -25388.876    -1.000
   3   3s1/2  1/2  -1   3      -3.93334220        25388.457     1.000
                                                     -0.418     0.000

   3   3p3/2 -3/2  -2  14      -2.01635656        -3599.430    -1.000
   3   3p3/2 -1/2  -2   4      -2.01614771        -1210.193    -0.324
   3   3p1/2 -1/2   1   5      -2.07737515        -6311.932     0.324
   3   3p3/2  1/2  -2   3      -2.01594028         1189.697     0.342
   3   3p1/2  1/2   1   3      -2.07758320         6332.523    -0.342
   3   3p3/2  3/2  -2   3      -2.01573424         3599.332     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:  0.00000186

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471458     -2312159.449    -0.990
   4   1s1/2  1/2  -1   2    -430.20470964      2312159.550     0.990
                                                      0.101    -0.000

   4   2s1/2 -1/2  -1   7     -48.05037180      -209107.408    -0.998
   4   2s1/2  1/2  -1   3     -48.04977463       209110.724     0.998
                                                      3.316    -0.000

   4   2p3/2 -3/2  -2   9     -40.10493409       -35186.234    -0.998
   4   2p3/2 -1/2  -2   3     -40.10477785       -11736.117    -0.332
   4   2p1/2 -1/2   1   5     -40.73821591       -61876.070     0.331
   4   2p3/2  1/2  -2   3     -40.10462170        11721.575     0.333
   4   2p1/2  1/2   1   3     -40.73836863        61890.043    -0.332
   4   2p3/2  3/2  -2   3     -40.10446562        35186.794     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.49031700       -29940.791    -1.000
   4   3s1/2  1/2  -1   3      -4.48891297        29939.365     1.000
                                                     -1.426     0.000

   4   3p3/2 -3/2  -2  14      -2.38328659        -4284.628    -1.000
   4   3p3/2 -1/2  -2   4      -2.38282605        -1450.173    -0.317
   4   3p1/2 -1/2   1   5      -2.45908989        -7540.243     0.317
   4   3p3/2  1/2  -2   3      -2.38237103         1407.256     0.349
   4   3p1/2  1/2   1   3      -2.45954697         7583.480    -0.349
   4   3p3/2  3/2  -2   3      -2.38192133         4284.307     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.981
                                      (S)             1.990
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000163

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085316      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085449       345275.143     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831488       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831559        23350.209     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924618        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924640        -1182.318    -0.333
   5   2p1/2 -1/2   1   6      -4.01159969        -6010.470     0.333
   5   2p3/2  1/2  -2   3      -3.97924662         1182.358     0.333
   5   2p1/2  1/2   1   3      -4.01159947         6010.429    -0.333
   5   2p3/2  3/2  -2   2      -3.97924684         3547.015     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    -355.64714943     -1761353.784    -0.992
   6   1s1/2  1/2  -1   2    -355.64714714      1761353.795     0.992
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981065      -154128.736    -0.999
   6   2s1/2  1/2  -1   2     -38.15980334       154128.764     0.999
                                                      0.029    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244468       -25845.899    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244244        -8615.415    -0.333
   6   2p1/2 -1/2   1   5     -31.71542971       -45066.978     0.332
   6   2p3/2  1/2  -2   3     -31.29244019         8615.185     0.333
   6   2p1/2  1/2   1   2     -31.71543193        45067.204    -0.332
   6   2p3/2  3/2  -2   2     -31.29243795        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108098       -21256.175    -1.000
   6   3s1/2  1/2  -1   3      -3.39105707        21256.191     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731497        -2974.431    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730650         -991.918    -0.333
   6   3p1/2 -1/2   1   5      -1.70555868        -5200.436     0.333
   6   3p3/2  1/2  -2   3      -1.65729803          991.039     0.334
   6   3p1/2  1/2   1   3      -1.70556712         5201.307    -0.334
   6   3p3/2  3/2  -2   3      -1.65728956         2974.438     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:  0.00000047

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466200     -2023733.585    -0.991
   7   1s1/2  1/2  -1   2    -392.05466056      2023733.580     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.01055632      -180158.329    -0.998
   7   2s1/2  1/2  -1   3     -43.01065219       180157.792     0.998
                                                     -0.537     0.000

   7   2p3/2 -3/2  -2   9     -35.61455673       -30276.020    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458162       -10090.778    -0.333
   7   2p1/2 -1/2   1   5     -36.13489569       -53014.415     0.332
   7   2p3/2  1/2  -2   3     -35.61460652        10093.206     0.333
   7   2p1/2  1/2   1   3     -36.13487133        53012.080    -0.332
   7   2p3/2  3/2  -2   2     -35.61463142        30275.929     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95329563       -25413.841    -1.000
   7   3s1/2  1/2  -1   3      -3.95354182        25414.027     1.000
                                                      0.186    -0.000

   7   3p3/2 -3/2  -2  14      -2.03447380        -3605.518    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455342        -1197.927    -0.337
   7   3p1/2 -1/2   1   5      -2.09619268        -6336.795     0.336
   7   3p3/2  1/2  -2   3      -2.03463324         1205.811     0.330
   7   3p1/2  1/2   1   3      -2.09611257         6328.866    -0.330
   7   3p3/2  3/2  -2   3      -2.03471326         3605.564     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.354
                                      (S)            -0.356
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000048

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21956938     -2312162.285    -0.990
   8   1s1/2  1/2  -1   2    -430.21957595      2312162.064     0.990
                                                     -0.221     0.000

   8   2s1/2 -1/2  -1   7     -48.06335348      -209114.087    -0.998
   8   2s1/2  1/2  -1   3     -48.06471169       209106.525     0.998
                                                     -7.562     0.000

   8   2p3/2 -3/2  -2   9     -40.11819108       -35187.465    -0.998
   8   2p3/2 -1/2  -2   3     -40.11854532       -11712.471    -0.334
   8   2p1/2 -1/2   1   5     -40.75249569       -61899.437     0.333
   8   2p3/2  1/2  -2   3     -40.11889995        11745.494     0.331
   8   2p1/2  1/2   1   3     -40.75214891        61867.711    -0.330
   8   2p3/2  3/2  -2   3     -40.11925497        35186.188     0.998
                                                      0.019     0.000

   8   3s1/2 -1/2  -1  11      -4.50043254       -29951.551    -1.000
   8   3s1/2  1/2  -1   3      -4.50361678        29954.847     1.000
                                                      3.296    -0.000

   8   3p3/2 -3/2  -2  14      -2.39279426        -4287.600    -1.000
   8   3p3/2 -1/2  -2   4      -2.39379822        -1383.538    -0.368
   8   3p1/2 -1/2   1   5      -2.47167266        -7614.501     0.368
   8   3p3/2  1/2  -2   4      -2.39482888         1480.839     0.297
   8   3p1/2  1/2   1   4      -2.47063725         7516.455    -0.296
   8   3p3/2  3/2  -2   3      -2.39588848         4288.346     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.468
                                      (S)            -4.488
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000302


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324756823
                  INT       -0.0324756823     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000340945
                  INT       -0.0000340945     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008594
                  INT        0.0000008594     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240556146
                  INT       -0.0240556146     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001062696
                  INT       -0.0001062696     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000202958
                  INT       -0.0000202958     RAT   1.0000000000
 IT   3  charge   DNS        0.0010833549
                  INT        0.0010833549     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006875068
                  INT       -0.0006875068     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000131674
                  INT        0.0000131674     RAT   1.0000000000
 IT   4  charge   DNS        0.0152213087
                  INT        0.0152213087     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007599241
                  INT       -0.0007599241     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000022752
                  INT       -0.0000022752     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303627
                  INT       -0.0329303627     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000392603
                  INT       -0.0000392603     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000058
                  INT        0.0000000058     RAT   1.0000000040
 IT   6  charge   DNS       -0.0499936414
                  INT       -0.0499936414     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001734316
                  INT       -0.0001734316     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000036900
                  INT        0.0000036900     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436131763
                  INT       -0.0436131763     RAT   1.0000000000
 IT   7  spin     DNS        0.0000085422
                  INT        0.0000085422     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000144902
                  INT       -0.0000144902     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277632032
                  INT       -0.0277632032     RAT   1.0000000000
 IT   8  spin     DNS        0.0011601254
                  INT        0.0011601254     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000719483
                  INT       -0.0000719483     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000030651
 <SCF>:     TOTDOSEF    30.2884675417  TOTDOSEFX   30.2884675417

 <CHRDNS>:  TOTNOS       9.0000030651  DQ           0.0000030651
 <CHRDNS>:  TOTDOS      30.2884675417  TOTDOSX     30.2884675417


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000307 els.
 E_F CORRECTION     -0.00000010
 NEW FERMI ENERGY    0.69920515


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0003  -0.0001  -0.00000  0.00000    -0.35 s      0.00
  p    1.5605   1.5347    0.0028  -0.0002   0.00011 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0058   0.0002  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0013   0.0001  -0.00007  0.00000   -0.00
 sum   3.5359   2.9680    0.0102  -0.0000  -0.00025 -0.00000    -0.35 v+c   -0.35
 E_band         1.28631596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.48 s      0.19
  p    2.6621   0.6619   -0.0045  -0.0001   0.00003 -0.00001    -0.01 ns    -0.00
  d   17.3149   2.6044   -0.1339  -0.0020   0.00633 -0.00008    -0.01 cor    0.19
  f    0.3788   0.0666    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.5214   3.8965   -0.1371  -0.0021   0.00631 -0.00008    -0.50 v+c   -0.32
 E_band         2.21885632 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0001  -0.0002  -0.00000  0.00000    -1.03 s      0.96
  p    2.4759   0.7278   -0.0025  -0.0003   0.00005 -0.00001    -0.00 ns    -0.01
  d   17.7894   3.5920   -0.0714  -0.0098   0.00244  0.00014     0.07 cor    0.95
  f    0.3654   0.0633    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.7912   4.9896   -0.0725  -0.0101   0.00244  0.00014    -0.96 v+c   -0.01
 E_band         2.86839496 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.63 s      1.99
  p    2.4089   0.7692   -0.0015  -0.0004   0.00006 -0.00001    -0.00 ns    -0.01
  d   16.2500   4.5988    0.0504  -0.0197  -0.00440  0.00017     0.15 cor    1.98
  f    0.3523   0.0605    0.0011   0.0001  -0.00005  0.00000   -0.00
 sum  19.1713   6.0683    0.0502  -0.0203  -0.00439  0.00017    -1.48 v+c    0.50
 E_band         3.50216556 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0012   0.0001  -0.00000 -0.00000     0.25 s      0.01
  p    1.4920   1.5392    0.0031  -0.0001  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9190   0.3695   -0.0026  -0.0003   0.00021 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum   3.9889   3.0118    0.0013  -0.0004   0.00018  0.00000     0.26 v+c    0.26
 E_band         1.26496019 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0011  -0.0000  -0.00000  0.00000    -0.13 s      0.05
  p    2.0715   0.7246    0.0014  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   11.9302   2.5905    0.0479  -0.0005  -0.00220  0.00002     0.01 cor    0.05
  f    0.3698   0.0687   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  14.5883   3.9358    0.0501  -0.0009  -0.00225  0.00002    -0.12 v+c   -0.06
 E_band         2.16196956 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0011   0.0000  -0.00000 -0.00000     0.19 s     -0.36
  p    1.9746   0.7830    0.0017  -0.0002  -0.00007  0.00000     0.00 ns     0.00
  d   16.7909   3.5852    0.0875   0.0036  -0.00280 -0.00010    -0.04 cor   -0.35
  f    0.3550   0.0657   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.3396   5.0266    0.0900   0.0034  -0.00286 -0.00010     0.15 v+c   -0.20
 E_band         2.80457898 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0011   0.0004  -0.00000 -0.00000     2.57 s     -4.49
  p    1.9596   0.8148    0.0011   0.0004  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2776   4.6079    0.1068   0.0445   0.01495 -0.00062    -0.43 cor   -4.47
  f    0.3409   0.0627   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.8029   6.1069    0.1087   0.0453   0.01491 -0.00063     2.14 v+c   -2.33
 E_band         3.45569514 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2885   9.0000             0.0032           -0.00010
 E_band         4.88406647 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968041040723962     
 <SCF>:   QEL    21.896543545542780     
 <SCF>:   QEL    22.989640259635017     
 <SCF>:   QEL    24.068280979625317     
 <SCF>:   QEL    13.011771890986489     
 <SCF>:   QEL    21.935752082614751     
 <SCF>:   QEL    23.026558954110122     
 <SCF>:   QEL    24.106871251234413     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211418

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  3.8438D-06     B =  2.2773D-06
     rms-error for type  2:  V =  1.6064D-06     B =  2.0022D-06
     rms-error for type  3:  V =  2.2850D-06     B =  1.0236D-05
     rms-error for type  4:  V =  6.4959D-06     B =  2.9115D-05
     rms-error for type  5:  V =  3.7922D-06     B =  3.8096D-06
     rms-error for type  6:  V =  3.1509D-06     B =  6.7245D-06
     rms-error for type  7:  V =  1.2454D-06     B =  1.1491D-05
     rms-error for type  8:  V =  2.9973D-06     B =  5.8104D-05
     iter. 133     average:  V =  6.4959D-06     B =  5.8104D-05

     execution time for last iteration        13.729 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 133 ERR 0.650E-05 0.581E-04 EF  0.69921 -0.00000 D  30.288 M   0.0032  -0.0001
     ETOT      -3090.30211418    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388230     2     2    core     -
          Al     1  13   2  s  1/2      -6.751621     2     4    core     -
          Al     1  13   2  p  1/2      -3.994706
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.031522     2     2    core     -
          V      3  23   2  s  1/2     -42.986888     2     4    core     -
          V      3  23   2  p  1/2     -36.111244
          V      3  23   2  p  3/2     -35.590952     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016045     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204709     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050072     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738291
          Cr     4  24   2  p  3/2     -40.104698     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489615     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459313
          Cr     4  24   3  p  3/2      -2.382604     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647147     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292441     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391069     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657302     6    18    core     -

          V      7  23   1  s  1/2    -392.054660     2     2    core     -
          V      7  23   2  s  1/2     -43.010604     2     4    core     -
          V      7  23   2  p  1/2     -36.134883
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096152
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219569     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064032     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752321
          Cr     8  24   2  p  3/2     -40.118722     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502025     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471127
          Cr     8  24   3  p  3/2      -2.394341     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823256      -345271.651    -0.997
   1   1s1/2  1/2  -1   2    -109.38822835       345271.654     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162356       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75161888        23337.708     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238541        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238357        -1181.510    -0.333
   1   2p1/2 -1/2   1   5      -3.99470547        -6005.267     0.333
   1   2p3/2  1/2  -2   2      -3.96238173         1181.173     0.333
   1   2p1/2  1/2   1   2      -3.99470731         6005.603    -0.333
   1   2p3/2  3/2  -2   2      -3.96237990         3544.024     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    -355.62256430     -1761355.430    -0.992
   2   1s1/2  1/2  -1   2    -355.62256318      1761355.435     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13323014      -154129.692    -0.999
   2   2s1/2  1/2  -1   2     -38.13318757       154129.919     0.999
                                                      0.227    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607105       -25846.415    -0.998
   2   2p3/2 -1/2  -2   4     -31.26605971        -8616.058    -0.333
   2   2p1/2 -1/2   1   5     -31.68904865       -45067.484     0.332
   2   2p3/2  1/2  -2   3     -31.26604838         8614.898     0.333
   2   2p1/2  1/2   1   3     -31.68905977        45068.605    -0.332
   2   2p3/2  3/2  -2   2     -31.26603704        25846.454     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37055903       -21222.683    -1.000
   2   3s1/2  1/2  -1   3      -3.37043599        21222.639     1.000
                                                     -0.044     0.000

   2   3p3/2 -3/2  -2  14      -1.63853666        -2966.699    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849624         -991.002    -0.331
   2   3p1/2 -1/2   1   5      -1.68655867        -5185.567     0.331
   2   3p3/2  1/2  -2   3      -1.63845589          986.809     0.335
   2   3p1/2  1/2   1   3      -1.68659910         5189.770    -0.335
   2   3p3/2  3/2  -2   3      -1.63841560         2966.688     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.187
                                      (S)             0.188
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000085

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152328     -2023733.287    -0.991
   3   1s1/2  1/2  -1   2    -392.03152132      2023733.322     0.991
                                                      0.034    -0.000

   3   2s1/2 -1/2  -1   7     -42.98701061      -180157.288    -0.998
   3   2s1/2  1/2  -1   3     -42.98676627       180158.629     0.998
                                                      1.341    -0.000

   3   2p3/2 -3/2  -2   9     -35.59104793       -30275.987    -0.998
   3   2p3/2 -1/2  -2   3     -35.59098371       -10095.166    -0.332
   3   2p1/2 -1/2   1   5     -36.11121248       -53010.465     0.331
   3   2p3/2  1/2  -2   3     -35.59091951        10088.905     0.333
   3   2p1/2  1/2   1   3     -36.11127535        53016.496    -0.332
   3   2p3/2  3/2  -2   3     -35.59085533        30276.214     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93397772       -25388.875    -1.000
   3   3s1/2  1/2  -1   3      -3.93334269        25388.457     1.000
                                                     -0.418     0.000

   3   3p3/2 -3/2  -2  14      -2.01635615        -3599.430    -1.000
   3   3p3/2 -1/2  -2   4      -2.01614760        -1210.177    -0.324
   3   3p1/2 -1/2   1   5      -2.07737533        -6311.947     0.324
   3   3p3/2  1/2  -2   3      -2.01594047         1189.712     0.342
   3   3p1/2  1/2   1   3      -2.07758308         6332.509    -0.342
   3   3p3/2  3/2  -2   3      -2.01573472         3599.332     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.952
                                      (S)             0.957
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000186

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471108     -2312159.446    -0.990
   4   1s1/2  1/2  -1   2    -430.20470615      2312159.547     0.990
                                                      0.100    -0.000

   4   2s1/2 -1/2  -1   7     -48.05037009      -209107.406    -0.998
   4   2s1/2  1/2  -1   3     -48.04977374       209110.717     0.998
                                                      3.311    -0.000

   4   2p3/2 -3/2  -2   9     -40.10493221       -35186.233    -0.998
   4   2p3/2 -1/2  -2   3     -40.10477620       -11736.106    -0.332
   4   2p1/2 -1/2   1   5     -40.73821444       -61876.078     0.331
   4   2p3/2  1/2  -2   3     -40.10462025        11721.585     0.333
   4   2p1/2  1/2   1   3     -40.73836695        61890.032    -0.332
   4   2p3/2  3/2  -2   3     -40.10446438        35186.792     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.49031606       -29940.789    -1.000
   4   3s1/2  1/2  -1   3      -4.48891397        29939.365     1.000
                                                     -1.424     0.000

   4   3p3/2 -3/2  -2  14      -2.38328567        -4284.628    -1.000
   4   3p3/2 -1/2  -2   4      -2.38282578        -1450.142    -0.317
   4   3p1/2 -1/2   1   5      -2.45909021        -7540.274     0.317
   4   3p3/2  1/2  -2   3      -2.38237139         1407.284     0.349
   4   3p1/2  1/2   1   3      -2.45954666         7583.452    -0.349
   4   3p3/2  3/2  -2   3      -2.38192230         4284.307     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.979
                                      (S)             1.987
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000163

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085321      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085454       345275.143     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831493       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831564        23350.209     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924623        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924645        -1182.318    -0.333
   5   2p1/2 -1/2   1   6      -4.01159974        -6010.470     0.333
   5   2p3/2  1/2  -2   3      -3.97924667         1182.358     0.333
   5   2p1/2  1/2   1   3      -4.01159952         6010.429    -0.333
   5   2p3/2  3/2  -2   2      -3.97924689         3547.015     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    -355.64714857     -1761353.783    -0.992
   6   1s1/2  1/2  -1   2    -355.64714628      1761353.794     0.992
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981042      -154128.735    -0.999
   6   2s1/2  1/2  -1   2     -38.15980316       154128.763     0.999
                                                      0.029    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244439       -25845.899    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244216        -8615.415    -0.333
   6   2p1/2 -1/2   1   5     -31.71542944       -45066.978     0.332
   6   2p3/2  1/2  -2   3     -31.29243993         8615.186     0.333
   6   2p1/2  1/2   1   2     -31.71543165        45067.202    -0.332
   6   2p3/2  3/2  -2   2     -31.29243770        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108097       -21256.175    -1.000
   6   3s1/2  1/2  -1   3      -3.39105721        21256.191     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731496        -2974.431    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730654         -991.915    -0.333
   6   3p1/2 -1/2   1   5      -1.70555877        -5200.438     0.333
   6   3p3/2  1/2  -2   3      -1.65729811          991.042     0.334
   6   3p1/2  1/2   1   3      -1.70556715         5201.304    -0.334
   6   3p3/2  3/2  -2   3      -1.65728970         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.054
                                      (S)             0.055
  *********************************************************


          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   8    -392.05466090     -2023733.584    -0.991
   7   1s1/2  1/2  -1   2    -392.05465945      2023733.579     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.01055606      -180158.327    -0.998
   7   2s1/2  1/2  -1   3     -43.01065181       180157.791     0.998
                                                     -0.536     0.000

   7   2p3/2 -3/2  -2   9     -35.61455638       -30276.019    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458124       -10090.779    -0.333
   7   2p1/2 -1/2   1   5     -36.13489527       -53014.413     0.332
   7   2p3/2  1/2  -2   3     -35.61460611        10093.204     0.333
   7   2p1/2  1/2   1   3     -36.13487094        53012.081    -0.332
   7   2p3/2  3/2  -2   2     -35.61463098        30275.928     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95329584       -25413.841    -1.000
   7   3s1/2  1/2  -1   3      -3.95354171        25414.027     1.000
                                                      0.186    -0.000

   7   3p3/2 -3/2  -2  14      -2.03447400        -3605.518    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455351        -1197.932    -0.337
   7   3p1/2 -1/2   1   5      -2.09619268        -6336.791     0.336
   7   3p3/2  1/2  -2   3      -2.03463323         1205.806     0.330
   7   3p1/2  1/2   1   3      -2.09611267         6328.871    -0.330
   7   3p3/2  3/2  -2   3      -2.03471316         3605.564     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.354
                                      (S)            -0.356
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000048

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21956620     -2312162.282    -0.990
   8   1s1/2  1/2  -1   2    -430.21957277      2312162.061     0.990
                                                     -0.221     0.000

   8   2s1/2 -1/2  -1   7     -48.06335368      -209114.076    -0.998
   8   2s1/2  1/2  -1   3     -48.06470935       209106.528     0.998
                                                     -7.548     0.000

   8   2p3/2 -3/2  -2   9     -40.11819076       -35187.463    -0.998
   8   2p3/2 -1/2  -2   3     -40.11854435       -11712.502    -0.334
   8   2p1/2 -1/2   1   5     -40.75249404       -61899.406     0.333
   8   2p3/2  1/2  -2   3     -40.11889831        11745.463     0.331
   8   2p1/2  1/2   1   3     -40.75214790        61867.739    -0.330
   8   2p3/2  3/2  -2   3     -40.11925267        35186.188     0.998
                                                      0.019     0.000

   8   3s1/2 -1/2  -1  11      -4.50043559       -29951.554    -1.000
   8   3s1/2  1/2  -1   3      -4.50361387        29954.844     1.000
                                                      3.290    -0.000

   8   3p3/2 -3/2  -2  14      -2.39279721        -4287.601    -1.000
   8   3p3/2 -1/2  -2   4      -2.39379934        -1383.619    -0.368
   8   3p1/2 -1/2   1   5      -2.47167164        -7614.420     0.368
   8   3p3/2  1/2  -2   4      -2.39482808         1480.737     0.297
   8   3p1/2  1/2   1   4      -2.47063817         7516.557    -0.296
   8   3p3/2  3/2  -2   3      -2.39588564         4288.345     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.460
                                      (S)            -4.479
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000301


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324756730
                  INT       -0.0324756730     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000340275
                  INT       -0.0000340275     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008577
                  INT        0.0000008577     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240556452
                  INT       -0.0240556452     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001060852
                  INT       -0.0001060852     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000202553
                  INT       -0.0000202553     RAT   1.0000000000
 IT   3  charge   DNS        0.0010833528
                  INT        0.0010833528     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006863311
                  INT       -0.0006863311     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000131492
                  INT        0.0000131492     RAT   1.0000000000
 IT   4  charge   DNS        0.0152213574
                  INT        0.0152213574     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007586033
                  INT       -0.0007586033     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000022725
                  INT       -0.0000022725     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303559
                  INT       -0.0329303559     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000391876
                  INT       -0.0000391876     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000059
                  INT        0.0000000059     RAT   1.0000000092
 IT   6  charge   DNS       -0.0499936305
                  INT       -0.0499936305     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001730967
                  INT       -0.0001730967     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000036857
                  INT        0.0000036857     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436131627
                  INT       -0.0436131627     RAT   1.0000000000
 IT   7  spin     DNS        0.0000086181
                  INT        0.0000086181     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000144650
                  INT       -0.0000144650     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277632179
                  INT       -0.0277632179     RAT   1.0000000000
 IT   8  spin     DNS        0.0011581065
                  INT        0.0011581065     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000718165
                  INT       -0.0000718165     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000016002
 <SCF>:     TOTDOSEF    30.2884866100  TOTDOSEFX   30.2884866100

 <CHRDNS>:  TOTNOS       9.0000016002  DQ           0.0000016002
 <CHRDNS>:  TOTDOS      30.2884866100  TOTDOSX     30.2884866100


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000160 els.
 E_F CORRECTION     -0.00000005
 NEW FERMI ENERGY    0.69920510


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0003  -0.0001  -0.00000  0.00000    -0.35 s      0.00
  p    1.5605   1.5347    0.0028  -0.0002   0.00011 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0058   0.0002  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0012   0.0001  -0.00007  0.00000   -0.00
 sum   3.5359   2.9680    0.0101  -0.0000  -0.00025 -0.00000    -0.35 v+c   -0.35
 E_band         1.28631584 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.48 s      0.19
  p    2.6621   0.6619   -0.0044  -0.0001   0.00003 -0.00001    -0.01 ns    -0.00
  d   17.3149   2.6044   -0.1337  -0.0020   0.00632 -0.00008    -0.01 cor    0.19
  f    0.3788   0.0666    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.5214   3.8965   -0.1368  -0.0020   0.00630 -0.00008    -0.50 v+c   -0.31
 E_band         2.21885619 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0001  -0.0002  -0.00000  0.00000    -1.02 s      0.96
  p    2.4759   0.7278   -0.0025  -0.0003   0.00005 -0.00001    -0.00 ns    -0.01
  d   17.7894   3.5920   -0.0713  -0.0098   0.00243  0.00014     0.07 cor    0.95
  f    0.3654   0.0633    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.7912   4.9896   -0.0724  -0.0101   0.00243  0.00014    -0.96 v+c   -0.01
 E_band         2.86839484 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.63 s      1.99
  p    2.4089   0.7692   -0.0015  -0.0004   0.00006 -0.00001    -0.00 ns    -0.01
  d   16.2501   4.5988    0.0503  -0.0197  -0.00439  0.00017     0.15 cor    1.98
  f    0.3523   0.0605    0.0011   0.0001  -0.00005  0.00000   -0.00
 sum  19.1713   6.0683    0.0501  -0.0203  -0.00438  0.00017    -1.48 v+c    0.50
 E_band         3.50216545 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0012   0.0001  -0.00000 -0.00000     0.25 s      0.01
  p    1.4920   1.5392    0.0031  -0.0001  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9190   0.3695   -0.0026  -0.0003   0.00021 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum   3.9889   3.0118    0.0013  -0.0004   0.00018  0.00000     0.26 v+c    0.26
 E_band         1.26496001 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0011  -0.0000  -0.00000  0.00000    -0.13 s      0.05
  p    2.0715   0.7246    0.0014  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   11.9302   2.5905    0.0479  -0.0005  -0.00219  0.00002     0.01 cor    0.05
  f    0.3698   0.0687   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  14.5883   3.9358    0.0500  -0.0009  -0.00225  0.00002    -0.12 v+c   -0.06
 E_band         2.16196939 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0011   0.0000  -0.00000 -0.00000     0.19 s     -0.36
  p    1.9746   0.7830    0.0017  -0.0002  -0.00007  0.00000     0.00 ns     0.00
  d   16.7909   3.5852    0.0874   0.0036  -0.00280 -0.00010    -0.04 cor   -0.35
  f    0.3550   0.0657   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.3396   5.0266    0.0899   0.0034  -0.00285 -0.00010     0.15 v+c   -0.20
 E_band         2.80457865 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0011   0.0004  -0.00000 -0.00000     2.57 s     -4.48
  p    1.9596   0.8148    0.0011   0.0004  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2776   4.6079    0.1066   0.0444   0.01492 -0.00062    -0.43 cor   -4.46
  f    0.3409   0.0627   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.8029   6.1069    0.1085   0.0452   0.01488 -0.00063     2.14 v+c   -2.32
 E_band         3.45569483 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2885   9.0000             0.0032           -0.00010
 E_band         4.88406610 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968041133614456     
 <SCF>:   QEL    21.896543583388777     
 <SCF>:   QEL    22.989640402171069     
 <SCF>:   QEL    24.068281156311123     
 <SCF>:   QEL    13.011771772583618     
 <SCF>:   QEL    21.935752103677462     
 <SCF>:   QEL    23.026558787260527     
 <SCF>:   QEL    24.106870937775238     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211418

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  3.0638D-06     B =  2.2553D-06
     rms-error for type  2:  V =  1.5574D-06     B =  1.8868D-06
     rms-error for type  3:  V =  1.3487D-06     B =  1.0572D-05
     rms-error for type  4:  V =  6.5967D-06     B =  2.9126D-05
     rms-error for type  5:  V =  4.1851D-06     B =  3.8460D-06
     rms-error for type  6:  V =  1.3023D-06     B =  6.6515D-06
     rms-error for type  7:  V =  1.5016D-06     B =  1.1416D-05
     rms-error for type  8:  V =  1.9068D-06     B =  5.8008D-05
     iter. 134     average:  V =  6.5967D-06     B =  5.8008D-05

     execution time for last iteration        13.717 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 134 ERR 0.660E-05 0.580E-04 EF  0.69921 -0.00000 D  30.288 M   0.0032  -0.0001
     ETOT      -3090.30211418    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388231     2     2    core     -
          Al     1  13   2  s  1/2      -6.751621     2     4    core     -
          Al     1  13   2  p  1/2      -3.994706
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.031522     2     2    core     -
          V      3  23   2  s  1/2     -42.986888     2     4    core     -
          V      3  23   2  p  1/2     -36.111244
          V      3  23   2  p  3/2     -35.590952     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016045     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204708     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050072     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738291
          Cr     4  24   2  p  3/2     -40.104698     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489615     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459313
          Cr     4  24   3  p  3/2      -2.382604     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647147     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292441     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391069     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657302     6    18    core     -

          V      7  23   1  s  1/2    -392.054660     2     2    core     -
          V      7  23   2  s  1/2     -43.010604     2     4    core     -
          V      7  23   2  p  1/2     -36.134883
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096153
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219569     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064031     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752321
          Cr     8  24   2  p  3/2     -40.118722     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502025     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471127
          Cr     8  24   3  p  3/2      -2.394341     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823265      -345271.651    -0.997
   1   1s1/2  1/2  -1   2    -109.38822845       345271.654     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162363       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75161897        23337.708     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238547        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238364        -1181.509    -0.333
   1   2p1/2 -1/2   1   5      -3.99470555        -6005.267     0.333
   1   2p3/2  1/2  -2   2      -3.96238181         1181.173     0.333
   1   2p1/2  1/2   1   2      -3.99470738         6005.602    -0.333
   1   2p3/2  3/2  -2   2      -3.96237998         3544.024     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    -355.62256425     -1761355.430    -0.992
   2   1s1/2  1/2  -1   2    -355.62256313      1761355.434     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.13323011      -154129.692    -0.999
   2   2s1/2  1/2  -1   2     -38.13318766       154129.919     0.999
                                                      0.227    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607102       -25846.415    -0.998
   2   2p3/2 -1/2  -2   4     -31.26605972        -8616.057    -0.333
   2   2p1/2 -1/2   1   5     -31.68904868       -45067.485     0.332
   2   2p3/2  1/2  -2   3     -31.26604842         8614.900     0.333
   2   2p1/2  1/2   1   3     -31.68905977        45068.603    -0.332
   2   2p3/2  3/2  -2   2     -31.26603711        25846.454     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37055890       -21222.683    -1.000
   2   3s1/2  1/2  -1   3      -3.37043621        21222.639     1.000
                                                     -0.044     0.000

   2   3p3/2 -3/2  -2  14      -1.63853652        -2966.699    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849622         -990.996    -0.331
   2   3p1/2 -1/2   1   5      -1.68655877        -5185.573     0.331
   2   3p3/2  1/2  -2   3      -1.63845598          986.815     0.335
   2   3p1/2  1/2   1   3      -1.68659908         5189.764    -0.335
   2   3p3/2  3/2  -2   3      -1.63841582         2966.688     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.186
                                      (S)             0.188
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000085

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152321     -2023733.287    -0.991
   3   1s1/2  1/2  -1   2    -392.03152125      2023733.322     0.991
                                                      0.034    -0.000

   3   2s1/2 -1/2  -1   7     -42.98701032      -180157.289    -0.998
   3   2s1/2  1/2  -1   3     -42.98676661       180158.627     0.998
                                                      1.338    -0.000

   3   2p3/2 -3/2  -2   9     -35.59104770       -30275.987    -0.998
   3   2p3/2 -1/2  -2   3     -35.59098365       -10095.158    -0.332
   3   2p1/2 -1/2   1   5     -36.11121257       -53010.473     0.331
   3   2p3/2  1/2  -2   3     -35.59091961        10088.912     0.333
   3   2p1/2  1/2   1   3     -36.11127529        53016.489    -0.332
   3   2p3/2  3/2  -2   3     -35.59085559        30276.214     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93397697       -25388.874    -1.000
   3   3s1/2  1/2  -1   3      -3.93334354        25388.457     1.000
                                                     -0.417     0.000

   3   3p3/2 -3/2  -2  14      -2.01635540        -3599.430    -1.000
   3   3p3/2 -1/2  -2   4      -2.01614739        -1210.151    -0.324
   3   3p1/2 -1/2   1   5      -2.07737563        -6311.974     0.324
   3   3p3/2  1/2  -2   3      -2.01594078         1189.737     0.342
   3   3p1/2  1/2   1   3      -2.07758285         6332.483    -0.342
   3   3p3/2  3/2  -2   3      -2.01573555         3599.332     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.950
                                      (S)             0.955
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000185

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471093     -2312159.446    -0.990
   4   1s1/2  1/2  -1   2    -430.20470601      2312159.546     0.990
                                                      0.100    -0.000

   4   2s1/2 -1/2  -1   7     -48.05036973      -209107.408    -0.998
   4   2s1/2  1/2  -1   3     -48.04977412       209110.715     0.998
                                                      3.307    -0.000

   4   2p3/2 -3/2  -2   9     -40.10493192       -35186.234    -0.998
   4   2p3/2 -1/2  -2   3     -40.10477609       -11736.097    -0.332
   4   2p1/2 -1/2   1   5     -40.73821453       -61876.086     0.331
   4   2p3/2  1/2  -2   3     -40.10462034        11721.594     0.333
   4   2p1/2  1/2   1   3     -40.73836685        61890.023    -0.332
   4   2p3/2  3/2  -2   3     -40.10446467        35186.792     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.49031523       -29940.788    -1.000
   4   3s1/2  1/2  -1   3      -4.48891489        29939.366     1.000
                                                     -1.422     0.000

   4   3p3/2 -3/2  -2  14      -2.38328486        -4284.628    -1.000
   4   3p3/2 -1/2  -2   4      -2.38282555        -1450.113    -0.317
   4   3p1/2 -1/2   1   5      -2.45909053        -7540.302     0.317
   4   3p3/2  1/2  -2   3      -2.38237172         1407.310     0.349
   4   3p1/2  1/2   1   3      -2.45954640         7583.426    -0.349
   4   3p3/2  3/2  -2   3      -2.38192320         4284.307     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.976
                                      (S)             1.985
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000163

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085321      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085454       345275.143     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831494       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831565        23350.209     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924624        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924646        -1182.318    -0.333
   5   2p1/2 -1/2   1   6      -4.01159975        -6010.471     0.333
   5   2p3/2  1/2  -2   3      -3.97924668         1182.358     0.333
   5   2p1/2  1/2   1   3      -4.01159953         6010.429    -0.333
   5   2p3/2  3/2  -2   2      -3.97924690         3547.015     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    -355.64714854     -1761353.783    -0.992
   6   1s1/2  1/2  -1   2    -355.64714626      1761353.794     0.992
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981043      -154128.735    -0.999
   6   2s1/2  1/2  -1   2     -38.15980322       154128.763     0.999
                                                      0.028    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244440       -25845.899    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244219        -8615.414    -0.333
   6   2p1/2 -1/2   1   5     -31.71542948       -45066.979     0.332
   6   2p3/2  1/2  -2   3     -31.29243997         8615.187     0.333
   6   2p1/2  1/2   1   2     -31.71543167        45067.202    -0.332
   6   2p3/2  3/2  -2   2     -31.29243775        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108095       -21256.175    -1.000
   6   3s1/2  1/2  -1   3      -3.39105732        21256.191     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731493        -2974.431    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730655         -991.913    -0.333
   6   3p1/2 -1/2   1   5      -1.70555883        -5200.441     0.333
   6   3p3/2  1/2  -2   3      -1.65729818          991.044     0.334
   6   3p1/2  1/2   1   3      -1.70556717         5201.302    -0.334
   6   3p3/2  3/2  -2   3      -1.65728981         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.054
                                      (S)             0.054
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000046

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466085     -2023733.584    -0.991
   7   1s1/2  1/2  -1   2    -392.05465941      2023733.579     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.01055602      -180158.327    -0.998
   7   2s1/2  1/2  -1   3     -43.01065192       180157.790     0.998
                                                     -0.537     0.000

   7   2p3/2 -3/2  -2   9     -35.61455634       -30276.019    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458124       -10090.777    -0.333
   7   2p1/2 -1/2   1   5     -36.13489531       -53014.415     0.332
   7   2p3/2  1/2  -2   3     -35.61460615        10093.206     0.333
   7   2p1/2  1/2   1   3     -36.13487094        53012.079    -0.332
   7   2p3/2  3/2  -2   2     -35.61463106        30275.928     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95329568       -25413.841    -1.000
   7   3s1/2  1/2  -1   3      -3.95354195        25414.027     1.000
                                                      0.186    -0.000

   7   3p3/2 -3/2  -2  14      -2.03447384        -3605.518    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455349        -1197.926    -0.337
   7   3p1/2 -1/2   1   5      -2.09619278        -6336.797     0.336
   7   3p3/2  1/2  -2   3      -2.03463334         1205.813     0.330
   7   3p1/2  1/2   1   3      -2.09611264         6328.864    -0.330
   7   3p3/2  3/2  -2   3      -2.03471339         3605.564     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.355
                                      (S)            -0.356
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000048

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21956598     -2312162.281    -0.990
   8   1s1/2  1/2  -1   2    -430.21957253      2312162.061     0.990
                                                     -0.220     0.000

   8   2s1/2 -1/2  -1   7     -48.06335534      -209114.066    -0.998
   8   2s1/2  1/2  -1   3     -48.06470765       209106.536     0.998
                                                     -7.530     0.000

   8   2p3/2 -3/2  -2   9     -40.11819203       -35187.461    -0.998
   8   2p3/2 -1/2  -2   3     -40.11854474       -11712.542    -0.334
   8   2p1/2 -1/2   1   5     -40.75249356       -61899.366     0.333
   8   2p3/2  1/2  -2   3     -40.11889783        11745.422     0.331
   8   2p1/2  1/2   1   3     -40.75214828        61867.778    -0.330
   8   2p3/2  3/2  -2   3     -40.11925131        35186.189     0.998
                                                      0.019     0.000

   8   3s1/2 -1/2  -1  11      -4.50043959       -29951.558    -1.000
   8   3s1/2  1/2  -1   3      -4.50361000        29954.840     1.000
                                                      3.281    -0.000

   8   3p3/2 -3/2  -2  14      -2.39280109        -4287.602    -1.000
   8   3p3/2 -1/2  -2   4      -2.39380081        -1383.725    -0.368
   8   3p1/2 -1/2   1   5      -2.47167029        -7614.312     0.368
   8   3p3/2  1/2  -2   4      -2.39482701         1480.603     0.297
   8   3p1/2  1/2   1   4      -2.47063937         7516.693    -0.297
   8   3p3/2  3/2  -2   3      -2.39588188         4288.344     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.449
                                      (S)            -4.468
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000301


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324756699
                  INT       -0.0324756699     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000339419
                  INT       -0.0000339419     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008559
                  INT        0.0000008559     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240556437
                  INT       -0.0240556437     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001057697
                  INT       -0.0001057697     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000202073
                  INT       -0.0000202073     RAT   1.0000000000
 IT   3  charge   DNS        0.0010833550
                  INT        0.0010833550     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006847741
                  INT       -0.0006847741     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000131226
                  INT        0.0000131226     RAT   1.0000000000
 IT   4  charge   DNS        0.0152213863
                  INT        0.0152213863     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007570032
                  INT       -0.0007570032     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000022757
                  INT       -0.0000022757     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303519
                  INT       -0.0329303519     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000390926
                  INT       -0.0000390926     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000068
                  INT        0.0000000068     RAT   0.9999999944
 IT   6  charge   DNS       -0.0499936262
                  INT       -0.0499936262     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001726535
                  INT       -0.0001726535     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000036822
                  INT        0.0000036822     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436131598
                  INT       -0.0436131598     RAT   1.0000000000
 IT   7  spin     DNS        0.0000088882
                  INT        0.0000088882     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000144445
                  INT       -0.0000144445     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277632571
                  INT       -0.0277632571     RAT   1.0000000000
 IT   8  spin     DNS        0.0011554979
                  INT        0.0011554979     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000716483
                  INT       -0.0000716483     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000007495
 <SCF>:     TOTDOSEF    30.2884968405  TOTDOSEFX   30.2884968405

 <CHRDNS>:  TOTNOS       9.0000007495  DQ           0.0000007495
 <CHRDNS>:  TOTDOS      30.2884968405  TOTDOSX     30.2884968405


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000075 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.69920507


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0003  -0.0001  -0.00000  0.00000    -0.35 s      0.00
  p    1.5605   1.5347    0.0028  -0.0002   0.00011 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0058   0.0002  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0012   0.0001  -0.00007  0.00000   -0.00
 sum   3.5359   2.9680    0.0101  -0.0000  -0.00025 -0.00000    -0.35 v+c   -0.35
 E_band         1.28631578 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.48 s      0.19
  p    2.6621   0.6619   -0.0044  -0.0001   0.00003 -0.00001    -0.01 ns    -0.00
  d   17.3149   2.6044   -0.1334  -0.0020   0.00630 -0.00008    -0.01 cor    0.19
  f    0.3788   0.0666    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.5214   3.8965   -0.1365  -0.0020   0.00628 -0.00008    -0.50 v+c   -0.31
 E_band         2.21885615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0001  -0.0002  -0.00000  0.00000    -1.02 s      0.95
  p    2.4759   0.7278   -0.0025  -0.0003   0.00005 -0.00001    -0.00 ns    -0.01
  d   17.7894   3.5920   -0.0711  -0.0098   0.00243  0.00014     0.07 cor    0.95
  f    0.3654   0.0633    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.7912   4.9896   -0.0723  -0.0101   0.00243  0.00014    -0.96 v+c   -0.01
 E_band         2.86839476 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.62 s      1.98
  p    2.4089   0.7692   -0.0015  -0.0004   0.00006 -0.00001    -0.00 ns    -0.01
  d   16.2501   4.5988    0.0503  -0.0197  -0.00439  0.00017     0.15 cor    1.98
  f    0.3523   0.0605    0.0011   0.0001  -0.00005  0.00000   -0.00
 sum  19.1713   6.0683    0.0501  -0.0202  -0.00438  0.00017    -1.48 v+c    0.50
 E_band         3.50216531 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0012   0.0001  -0.00000 -0.00000     0.25 s      0.01
  p    1.4920   1.5392    0.0031  -0.0001  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9190   0.3695   -0.0026  -0.0003   0.00021 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum   3.9889   3.0118    0.0013  -0.0004   0.00018  0.00000     0.26 v+c    0.26
 E_band         1.26495991 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0011  -0.0000  -0.00000  0.00000    -0.13 s      0.05
  p    2.0715   0.7246    0.0014  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   11.9302   2.5905    0.0478  -0.0005  -0.00219  0.00002     0.01 cor    0.05
  f    0.3698   0.0687   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  14.5883   3.9358    0.0499  -0.0009  -0.00224  0.00002    -0.12 v+c   -0.06
 E_band         2.16196932 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0011   0.0000  -0.00000 -0.00000     0.19 s     -0.36
  p    1.9746   0.7830    0.0017  -0.0002  -0.00007  0.00000     0.00 ns     0.00
  d   16.7909   3.5852    0.0872   0.0036  -0.00279 -0.00010    -0.04 cor   -0.35
  f    0.3550   0.0657   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.3396   5.0266    0.0897   0.0034  -0.00284 -0.00010     0.15 v+c   -0.20
 E_band         2.80457853 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0011   0.0004  -0.00000 -0.00000     2.56 s     -4.47
  p    1.9596   0.8148    0.0011   0.0004  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2776   4.6079    0.1063   0.0443   0.01489 -0.00062    -0.42 cor   -4.45
  f    0.3409   0.0627   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.8029   6.1069    0.1082   0.0451   0.01485 -0.00063     2.13 v+c   -2.32
 E_band         3.45569485 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2885   9.0000             0.0032           -0.00010
 E_band         4.88406595 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968041169820465     
 <SCF>:   QEL    21.896543617118045     
 <SCF>:   QEL    22.989640427327842     
 <SCF>:   QEL    24.068281057914433     
 <SCF>:   QEL    13.011771671206610     
 <SCF>:   QEL    21.935752123752881     
 <SCF>:   QEL    23.026558760246861     
 <SCF>:   QEL    24.106870979750752     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211418

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  2.2039D-06     B =  2.2880D-06
     rms-error for type  2:  V =  1.1610D-06     B =  1.9193D-06
     rms-error for type  3:  V =  1.0152D-06     B =  1.0298D-05
     rms-error for type  4:  V =  5.0894D-06     B =  2.9605D-05
     rms-error for type  5:  V =  3.1055D-06     B =  3.8317D-06
     rms-error for type  6:  V =  9.1356D-07     B =  6.5656D-06
     rms-error for type  7:  V =  1.5956D-06     B =  1.2113D-05
     rms-error for type  8:  V =  1.6781D-06     B =  5.7589D-05
     iter. 135     average:  V =  5.0894D-06     B =  5.7589D-05

     execution time for last iteration        13.742 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 135 ERR 0.509E-05 0.576E-04 EF  0.69921 -0.00000 D  30.288 M   0.0032  -0.0001
     ETOT      -3090.30211418    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388231     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622563     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.031522     2     2    core     -
          V      3  23   2  s  1/2     -42.986889     2     4    core     -
          V      3  23   2  p  1/2     -36.111244
          V      3  23   2  p  3/2     -35.590952     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016046     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204708     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050072     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738290
          Cr     4  24   2  p  3/2     -40.104698     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489615     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459313
          Cr     4  24   3  p  3/2      -2.382604     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647147     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292441     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391069     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657303     6    18    core     -

          V      7  23   1  s  1/2    -392.054660     2     2    core     -
          V      7  23   2  s  1/2     -43.010604     2     4    core     -
          V      7  23   2  p  1/2     -36.134883
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096153
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219568     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064031     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752320
          Cr     8  24   2  p  3/2     -40.118721     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502025     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471127
          Cr     8  24   3  p  3/2      -2.394342     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823298      -345271.651    -0.997
   1   1s1/2  1/2  -1   2    -109.38822882       345271.654     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162391       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75161930        23337.708     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238576        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238395        -1181.508    -0.333
   1   2p1/2 -1/2   1   5      -3.99470587        -6005.269     0.333
   1   2p3/2  1/2  -2   2      -3.96238213         1181.175     0.333
   1   2p1/2  1/2   1   2      -3.99470768         6005.601    -0.333
   1   2p3/2  3/2  -2   2      -3.96238032         3544.024     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    -355.62256398     -1761355.429    -0.992
   2   1s1/2  1/2  -1   2    -355.62256288      1761355.434     0.992
                                                      0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.13323006      -154129.692    -0.999
   2   2s1/2  1/2  -1   2     -38.13318795       154129.917     0.999
                                                      0.225    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607096       -25846.415    -0.998
   2   2p3/2 -1/2  -2   4     -31.26605975        -8616.052    -0.333
   2   2p1/2 -1/2   1   5     -31.68904880       -45067.489     0.332
   2   2p3/2  1/2  -2   3     -31.26604854         8614.904     0.333
   2   2p1/2  1/2   1   3     -31.68905980        45068.599    -0.332
   2   2p3/2  3/2  -2   2     -31.26603733        25846.454     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37055858       -21222.683    -1.000
   2   3s1/2  1/2  -1   3      -3.37043687        21222.640     1.000
                                                     -0.043     0.000

   2   3p3/2 -3/2  -2  14      -1.63853620        -2966.699    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849622         -990.979    -0.331
   2   3p1/2 -1/2   1   5      -1.68655908        -5185.590     0.331
   2   3p3/2  1/2  -2   3      -1.63845630          986.832     0.335
   2   3p1/2  1/2   1   3      -1.68659907         5189.748    -0.335
   2   3p3/2  3/2  -2   3      -1.63841645         2966.688     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.185
                                      (S)             0.186
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000084

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152282     -2023733.287    -0.991
   3   1s1/2  1/2  -1   2    -392.03152088      2023733.321     0.991
                                                      0.034    -0.000

   3   2s1/2 -1/2  -1   7     -42.98700950      -180157.293    -0.998
   3   2s1/2  1/2  -1   3     -42.98676755       180158.621     0.998
                                                      1.328    -0.000

   3   2p3/2 -3/2  -2   9     -35.59104701       -30275.988    -0.998
   3   2p3/2 -1/2  -2   3     -35.59098343       -10095.135    -0.332
   3   2p1/2 -1/2   1   5     -36.11121281       -53010.494     0.331
   3   2p3/2  1/2  -2   3     -35.59091985        10088.935     0.333
   3   2p1/2  1/2   1   3     -36.11127506        53016.467    -0.332
   3   2p3/2  3/2  -2   3     -35.59085629        30276.213     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93397484       -25388.873    -1.000
   3   3s1/2  1/2  -1   3      -3.93334601        25388.459     1.000
                                                     -0.414     0.000

   3   3p3/2 -3/2  -2  14      -2.01635331        -3599.430    -1.000
   3   3p3/2 -1/2  -2   4      -2.01614682        -1210.074    -0.324
   3   3p1/2 -1/2   1   5      -2.07737652        -6312.050     0.324
   3   3p3/2  1/2  -2   3      -2.01594171         1189.809     0.342
   3   3p1/2  1/2   1   3      -2.07758224         6332.411    -0.342
   3   3p3/2  3/2  -2   3      -2.01573796         3599.332     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.943
                                      (S)             0.948
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000184

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471012     -2312159.445    -0.990
   4   1s1/2  1/2  -1   2    -430.20470523      2312159.545     0.990
                                                      0.100    -0.000

   4   2s1/2 -1/2  -1   7     -48.05036820      -209107.414    -0.998
   4   2s1/2  1/2  -1   3     -48.04977555       209110.705     0.998
                                                      3.291    -0.000

   4   2p3/2 -3/2  -2   9     -40.10493063       -35186.235    -0.998
   4   2p3/2 -1/2  -2   3     -40.10477558       -11736.061    -0.332
   4   2p1/2 -1/2   1   5     -40.73821477       -61876.120     0.331
   4   2p3/2  1/2  -2   3     -40.10462060        11721.630     0.333
   4   2p1/2  1/2   1   3     -40.73836634        61889.988    -0.332
   4   2p3/2  3/2  -2   3     -40.10446570        35186.790     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.49031192       -29940.785    -1.000
   4   3s1/2  1/2  -1   3      -4.48891855        29939.370     1.000
                                                     -1.416     0.000

   4   3p3/2 -3/2  -2  14      -2.38328162        -4284.627    -1.000
   4   3p3/2 -1/2  -2   4      -2.38282462        -1450.001    -0.317
   4   3p1/2 -1/2   1   5      -2.45909176        -7540.416     0.317
   4   3p3/2  1/2  -2   3      -2.38237306         1407.411     0.349
   4   3p1/2  1/2   1   3      -2.45954536         7583.324    -0.349
   4   3p3/2  3/2  -2   3      -2.38192674         4284.308     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.966
                                      (S)             1.975
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000162

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085323      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085457       345275.143     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831499       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831571        23350.209     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924629        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924651        -1182.318    -0.333
   5   2p1/2 -1/2   1   6      -4.01159981        -6010.471     0.333
   5   2p3/2  1/2  -2   3      -3.97924674         1182.359     0.333
   5   2p1/2  1/2   1   3      -4.01159958         6010.429    -0.333
   5   2p3/2  3/2  -2   2      -3.97924696         3547.015     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    -355.64714835     -1761353.783    -0.992
   6   1s1/2  1/2  -1   2    -355.64714608      1761353.793     0.992
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981047      -154128.735    -0.999
   6   2s1/2  1/2  -1   2     -38.15980342       154128.762     0.999
                                                      0.028    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244443       -25845.898    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244225        -8615.412    -0.333
   6   2p1/2 -1/2   1   5     -31.71542958       -45066.981     0.332
   6   2p3/2  1/2  -2   3     -31.29244008         8615.189     0.333
   6   2p1/2  1/2   1   2     -31.71543174        45067.199    -0.332
   6   2p3/2  3/2  -2   2     -31.29243790        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108088       -21256.176    -1.000
   6   3s1/2  1/2  -1   3      -3.39105774        21256.191     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731485        -2974.431    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730664         -991.904    -0.333
   6   3p1/2 -1/2   1   5      -1.70555908        -5200.449     0.333
   6   3p3/2  1/2  -2   3      -1.65729843          991.053     0.334
   6   3p1/2  1/2   1   3      -1.70556726         5201.294    -0.334
   6   3p3/2  3/2  -2   3      -1.65729022         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.053
                                      (S)             0.054
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000046

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466059     -2023733.584    -0.991
   7   1s1/2  1/2  -1   2    -392.05465916      2023733.578     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.01055611      -180158.327    -0.998
   7   2s1/2  1/2  -1   3     -43.01065202       180157.790     0.998
                                                     -0.537     0.000

   7   2p3/2 -3/2  -2   9     -35.61455640       -30276.019    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458130       -10090.777    -0.333
   7   2p1/2 -1/2   1   5     -36.13489537       -53014.415     0.332
   7   2p3/2  1/2  -2   3     -35.61460622        10093.206     0.333
   7   2p1/2  1/2   1   3     -36.13487100        53012.078    -0.332
   7   2p3/2  3/2  -2   2     -35.61463113        30275.928     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95329583       -25413.841    -1.000
   7   3s1/2  1/2  -1   3      -3.95354215        25414.028     1.000
                                                      0.186    -0.000

   7   3p3/2 -3/2  -2  14      -2.03447398        -3605.518    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455364        -1197.925    -0.337
   7   3p1/2 -1/2   1   5      -2.09619295        -6336.798     0.336
   7   3p3/2  1/2  -2   3      -2.03463351         1205.814     0.330
   7   3p1/2  1/2   1   3      -2.09611280         6328.864    -0.330
   7   3p3/2  3/2  -2   3      -2.03471359         3605.564     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.355
                                      (S)            -0.357
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000048

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21956477     -2312162.279    -0.990
   8   1s1/2  1/2  -1   2    -430.21957127      2312162.060     0.990
                                                     -0.218     0.000

   8   2s1/2 -1/2  -1   7     -48.06336043      -209114.034    -0.998
   8   2s1/2  1/2  -1   3     -48.06470207       209106.564     0.998
                                                     -7.470     0.000

   8   2p3/2 -3/2  -2   9     -40.11819585       -35187.455    -0.998
   8   2p3/2 -1/2  -2   3     -40.11854578       -11712.671    -0.334
   8   2p1/2 -1/2   1   5     -40.75249183       -61899.242     0.333
   8   2p3/2  1/2  -2   3     -40.11889609        11745.291     0.331
   8   2p1/2  1/2   1   3     -40.75214927        61867.902    -0.330
   8   2p3/2  3/2  -2   3     -40.11924678        35186.194     0.998
                                                      0.019     0.000

   8   3s1/2 -1/2  -1  11      -4.50045232       -29951.571    -1.000
   8   3s1/2  1/2  -1   3      -4.50359775        29954.827     1.000
                                                      3.255    -0.000

   8   3p3/2 -3/2  -2  14      -2.39281345        -4287.605    -1.000
   8   3p3/2 -1/2  -2   4      -2.39380551        -1384.063    -0.368
   8   3p1/2 -1/2   1   5      -2.47166602        -7613.972     0.368
   8   3p3/2  1/2  -2   4      -2.39482363         1480.176     0.297
   8   3p1/2  1/2   1   4      -2.47064322         7517.122    -0.297
   8   3p3/2  3/2  -2   3      -2.39586997         4288.341     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.414
                                      (S)            -4.433
  *********************************************************


          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       -0.0324756963
                  INT       -0.0324756963     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000336665
                  INT       -0.0000336665     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008498
                  INT        0.0000008498     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240554282
                  INT       -0.0240554282     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001048702
                  INT       -0.0001048702     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000200477
                  INT       -0.0000200477     RAT   1.0000000000
 IT   3  charge   DNS        0.0010834140
                  INT        0.0010834140     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006798035
                  INT       -0.0006798035     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000130397
                  INT        0.0000130397     RAT   1.0000000000
 IT   4  charge   DNS        0.0152213774
                  INT        0.0152213774     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007516775
                  INT       -0.0007516775     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000022758
                  INT       -0.0000022758     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303556
                  INT       -0.0329303556     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000387892
                  INT       -0.0000387892     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000087
                  INT        0.0000000087     RAT   1.0000000017
 IT   6  charge   DNS       -0.0499936536
                  INT       -0.0499936536     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001712497
                  INT       -0.0001712497     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000036670
                  INT        0.0000036670     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436132386
                  INT       -0.0436132386     RAT   1.0000000000
 IT   7  spin     DNS        0.0000094726
                  INT        0.0000094726     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000143606
                  INT       -0.0000143606     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277635066
                  INT       -0.0277635066     RAT   1.0000000000
 IT   8  spin     DNS        0.0011470847
                  INT        0.0011470847     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000711053
                  INT       -0.0000711053     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000030235
 <SCF>:     TOTDOSEF    30.2884739646  TOTDOSEFX   30.2884739646

 <CHRDNS>:  TOTNOS       9.0000030235  DQ           0.0000030235
 <CHRDNS>:  TOTDOS      30.2884739646  TOTDOSX     30.2884739646


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000302 els.
 E_F CORRECTION     -0.00000010
 NEW FERMI ENERGY    0.69920497


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0003  -0.0001  -0.00000  0.00000    -0.35 s      0.00
  p    1.5605   1.5347    0.0028  -0.0002   0.00011 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0057   0.0002  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0012   0.0001  -0.00007  0.00000   -0.00
 sum   3.5359   2.9680    0.0101  -0.0000  -0.00025 -0.00000    -0.35 v+c   -0.35
 E_band         1.28631553 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.47 s      0.19
  p    2.6621   0.6619   -0.0044  -0.0001   0.00003 -0.00001    -0.01 ns    -0.00
  d   17.3149   2.6044   -0.1324  -0.0020   0.00626 -0.00008    -0.01 cor    0.18
  f    0.3788   0.0666    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.5214   3.8965   -0.1355  -0.0020   0.00624 -0.00008    -0.50 v+c   -0.31
 E_band         2.21885608 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0001  -0.0002  -0.00000  0.00000    -1.01 s      0.95
  p    2.4759   0.7278   -0.0024  -0.0003   0.00005 -0.00001    -0.00 ns    -0.01
  d   17.7894   3.5920   -0.0706  -0.0097   0.00240  0.00014     0.07 cor    0.94
  f    0.3654   0.0633    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.7912   4.9896   -0.0718  -0.0100   0.00241  0.00013    -0.95 v+c   -0.01
 E_band         2.86839441 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.61 s      1.97
  p    2.4089   0.7692   -0.0015  -0.0004   0.00006 -0.00001    -0.00 ns    -0.01
  d   16.2500   4.5988    0.0501  -0.0195  -0.00437  0.00017     0.15 cor    1.97
  f    0.3523   0.0605    0.0011   0.0001  -0.00005  0.00000   -0.00
 sum  19.1713   6.0683    0.0499  -0.0201  -0.00436  0.00017    -1.47 v+c    0.50
 E_band         3.50216458 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0012   0.0001  -0.00000 -0.00000     0.25 s      0.01
  p    1.4920   1.5392    0.0030  -0.0001  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9190   0.3695   -0.0025  -0.0003   0.00021 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum   3.9889   3.0118    0.0013  -0.0004   0.00018  0.00000     0.25 v+c    0.26
 E_band         1.26495953 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0011  -0.0000  -0.00000  0.00000    -0.13 s      0.05
  p    2.0715   0.7246    0.0014  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   11.9302   2.5905    0.0475  -0.0005  -0.00218  0.00002     0.01 cor    0.05
  f    0.3698   0.0687   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  14.5883   3.9358    0.0496  -0.0009  -0.00223  0.00002    -0.11 v+c   -0.06
 E_band         2.16196902 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0011   0.0000  -0.00000 -0.00000     0.19 s     -0.36
  p    1.9746   0.7830    0.0017  -0.0002  -0.00007  0.00000     0.00 ns     0.00
  d   16.7909   3.5852    0.0867   0.0036  -0.00277 -0.00010    -0.04 cor   -0.35
  f    0.3550   0.0657   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.3396   5.0266    0.0892   0.0034  -0.00283 -0.00010     0.15 v+c   -0.20
 E_band         2.80457821 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0011   0.0004  -0.00000 -0.00000     2.54 s     -4.43
  p    1.9596   0.8148    0.0011   0.0004  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2776   4.6079    0.1056   0.0440   0.01477 -0.00062    -0.42 cor   -4.41
  f    0.3409   0.0627   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.8030   6.1069    0.1075   0.0448   0.01473 -0.00062     2.11 v+c   -2.30
 E_band         3.45569483 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2885   9.0000             0.0032           -0.00010
 E_band         4.88406532 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968041311108413     
 <SCF>:   QEL    21.896543914815339     
 <SCF>:   QEL    22.989640479127420     
 <SCF>:   QEL    24.068280368032983     
 <SCF>:   QEL    13.011771285120371     
 <SCF>:   QEL    21.935752173421790     
 <SCF>:   QEL    23.026558936186820     
 <SCF>:   QEL    24.106871172053502     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211418

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  2.3222D-06     B =  2.3489D-06
     rms-error for type  2:  V =  3.1696D-06     B =  1.8867D-06
     rms-error for type  3:  V =  5.6556D-07     B =  1.0305D-05
     rms-error for type  4:  V =  3.7194D-06     B =  3.0546D-05
     rms-error for type  5:  V =  1.8311D-06     B =  3.8418D-06
     rms-error for type  6:  V =  2.4729D-07     B =  6.2621D-06
     rms-error for type  7:  V =  5.1368D-07     B =  1.3213D-05
     rms-error for type  8:  V =  9.5803D-07     B =  5.6563D-05
     iter. 136     average:  V =  3.7194D-06     B =  5.6563D-05

     execution time for last iteration        13.734 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 136 ERR 0.372E-05 0.566E-04 EF  0.69920 -0.00000 D  30.288 M   0.0032  -0.0001
     ETOT      -3090.30211418    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388231     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.031522     2     2    core     -
          V      3  23   2  s  1/2     -42.986889     2     4    core     -
          V      3  23   2  p  1/2     -36.111244
          V      3  23   2  p  3/2     -35.590952     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016046     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204708     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050072     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738291
          Cr     4  24   2  p  3/2     -40.104698     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489615     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459313
          Cr     4  24   3  p  3/2      -2.382604     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647147     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292441     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391069     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657303     6    18    core     -

          V      7  23   1  s  1/2    -392.054660     2     2    core     -
          V      7  23   2  s  1/2     -43.010604     2     4    core     -
          V      7  23   2  p  1/2     -36.134883
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096153
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219569     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064031     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752320
          Cr     8  24   2  p  3/2     -40.118722     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502025     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471127
          Cr     8  24   3  p  3/2      -2.394342     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823297      -345271.651    -0.997
   1   1s1/2  1/2  -1   2    -109.38822882       345271.654     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162387       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75161926        23337.708     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238572        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238391        -1181.507    -0.333
   1   2p1/2 -1/2   1   5      -3.99470584        -6005.269     0.333
   1   2p3/2  1/2  -2   2      -3.96238210         1181.175     0.333
   1   2p1/2  1/2   1   2      -3.99470765         6005.601    -0.333
   1   2p3/2  3/2  -2   2      -3.96238029         3544.024     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    -355.62256431     -1761355.430    -0.992
   2   1s1/2  1/2  -1   2    -355.62256321      1761355.434     0.992
                                                      0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.13323012      -154129.693    -0.999
   2   2s1/2  1/2  -1   2     -38.13318809       154129.917     0.999
                                                      0.224    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607106       -25846.415    -0.998
   2   2p3/2 -1/2  -2   4     -31.26605987        -8616.051    -0.333
   2   2p1/2 -1/2   1   5     -31.68904894       -45067.491     0.332
   2   2p3/2  1/2  -2   3     -31.26604867         8614.905     0.333
   2   2p1/2  1/2   1   3     -31.68905992        45068.598    -0.332
   2   2p3/2  3/2  -2   2     -31.26603748        25846.454     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37055845       -21222.683    -1.000
   2   3s1/2  1/2  -1   3      -3.37043696        21222.640     1.000
                                                     -0.043     0.000

   2   3p3/2 -3/2  -2  14      -1.63853606        -2966.699    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849616         -990.975    -0.331
   2   3p1/2 -1/2   1   5      -1.68655910        -5185.594     0.331
   2   3p3/2  1/2  -2   3      -1.63845632          986.836     0.335
   2   3p1/2  1/2   1   3      -1.68659901         5189.744    -0.335
   2   3p3/2  3/2  -2   3      -1.63841655         2966.688     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.184
                                      (S)             0.186
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000084

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152318     -2023733.287    -0.991
   3   1s1/2  1/2  -1   2    -392.03152124      2023733.321     0.991
                                                      0.034    -0.000

   3   2s1/2 -1/2  -1   7     -42.98700943      -180157.295    -0.998
   3   2s1/2  1/2  -1   3     -42.98676786       180158.620     0.998
                                                      1.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.59104702       -30275.988    -0.998
   3   2p3/2 -1/2  -2   3     -35.59098353       -10095.130    -0.332
   3   2p1/2 -1/2   1   5     -36.11121301       -53010.499     0.331
   3   2p3/2  1/2  -2   3     -35.59092005        10088.940     0.333
   3   2p1/2  1/2   1   3     -36.11127517        53016.462    -0.332
   3   2p3/2  3/2  -2   3     -35.59085659        30276.213     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93397434       -25388.873    -1.000
   3   3s1/2  1/2  -1   3      -3.93334649        25388.460     1.000
                                                     -0.413     0.000

   3   3p3/2 -3/2  -2  14      -2.01635282        -3599.429    -1.000
   3   3p3/2 -1/2  -2   4      -2.01614665        -1210.058    -0.324
   3   3p1/2 -1/2   1   5      -2.07737667        -6312.067     0.324
   3   3p3/2  1/2  -2   3      -2.01594186         1189.824     0.342
   3   3p1/2  1/2   1   3      -2.07758207         6332.396    -0.342
   3   3p3/2  3/2  -2   3      -2.01573843         3599.332     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.941
                                      (S)             0.946
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000184

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471067     -2312159.446    -0.990
   4   1s1/2  1/2  -1   2    -430.20470578      2312159.545     0.990
                                                      0.100    -0.000

   4   2s1/2 -1/2  -1   7     -48.05036823      -209107.416    -0.998
   4   2s1/2  1/2  -1   3     -48.04977591       209110.705     0.998
                                                      3.289    -0.000

   4   2p3/2 -3/2  -2   9     -40.10493073       -35186.235    -0.998
   4   2p3/2 -1/2  -2   3     -40.10477577       -11736.057    -0.332
   4   2p1/2 -1/2   1   5     -40.73821506       -61876.125     0.331
   4   2p3/2  1/2  -2   3     -40.10462088        11721.634     0.333
   4   2p1/2  1/2   1   3     -40.73836653        61889.984    -0.332
   4   2p3/2  3/2  -2   3     -40.10446607        35186.790     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.49031152       -29940.785    -1.000
   4   3s1/2  1/2  -1   3      -4.48891894        29939.370     1.000
                                                     -1.415     0.000

   4   3p3/2 -3/2  -2  14      -2.38328123        -4284.627    -1.000
   4   3p3/2 -1/2  -2   4      -2.38282450        -1449.988    -0.317
   4   3p1/2 -1/2   1   5      -2.45909188        -7540.428     0.317
   4   3p3/2  1/2  -2   3      -2.38237319         1407.422     0.349
   4   3p1/2  1/2   1   3      -2.45954523         7583.313    -0.349
   4   3p3/2  3/2  -2   3      -2.38192712         4284.308     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.965
                                      (S)             1.974
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000162

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085322      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085455       345275.143     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831498       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831570        23350.209     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924627        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924650        -1182.317    -0.333
   5   2p1/2 -1/2   1   6      -4.01159980        -6010.471     0.333
   5   2p3/2  1/2  -2   3      -3.97924672         1182.359     0.333
   5   2p1/2  1/2   1   3      -4.01159957         6010.429    -0.333
   5   2p3/2  3/2  -2   2      -3.97924695         3547.015     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    -355.64714849     -1761353.783    -0.992
   6   1s1/2  1/2  -1   2    -355.64714622      1761353.793     0.992
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981050      -154128.735    -0.999
   6   2s1/2  1/2  -1   2     -38.15980346       154128.762     0.999
                                                      0.027    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244446       -25845.899    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244229        -8615.411    -0.333
   6   2p1/2 -1/2   1   5     -31.71542963       -45066.981     0.332
   6   2p3/2  1/2  -2   3     -31.29244012         8615.189     0.333
   6   2p1/2  1/2   1   2     -31.71543178        45067.199    -0.332
   6   2p3/2  3/2  -2   2     -31.29243795        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108084       -21256.176    -1.000
   6   3s1/2  1/2  -1   3      -3.39105776        21256.191     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731481        -2974.431    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730662         -991.903    -0.333
   6   3p1/2 -1/2   1   5      -1.70555908        -5200.450     0.333
   6   3p3/2  1/2  -2   3      -1.65729843          991.054     0.334
   6   3p1/2  1/2   1   3      -1.70556724         5201.293    -0.334
   6   3p3/2  3/2  -2   3      -1.65729024         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.053
                                      (S)             0.053
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000046

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466076     -2023733.584    -0.991
   7   1s1/2  1/2  -1   2    -392.05465933      2023733.578     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.01055608      -180158.327    -0.998
   7   2s1/2  1/2  -1   3     -43.01065215       180157.789     0.998
                                                     -0.538     0.000

   7   2p3/2 -3/2  -2   9     -35.61455639       -30276.019    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458134       -10090.775    -0.333
   7   2p1/2 -1/2   1   5     -36.13489545       -53014.417     0.332
   7   2p3/2  1/2  -2   3     -35.61460629        10093.208     0.333
   7   2p1/2  1/2   1   3     -36.13487104        53012.076    -0.332
   7   2p3/2  3/2  -2   2     -35.61463125        30275.928     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95329562       -25413.841    -1.000
   7   3s1/2  1/2  -1   3      -3.95354234        25414.028     1.000
                                                      0.186    -0.000

   7   3p3/2 -3/2  -2  14      -2.03447378        -3605.518    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455357        -1197.919    -0.337
   7   3p1/2 -1/2   1   5      -2.09619301        -6336.804     0.337
   7   3p3/2  1/2  -2   3      -2.03463357         1205.820     0.330
   7   3p1/2  1/2   1   3      -2.09611273         6328.857    -0.330
   7   3p3/2  3/2  -2   3      -2.03471377         3605.564     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.355
                                      (S)            -0.357
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000048

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21956531     -2312162.279    -0.990
   8   1s1/2  1/2  -1   2    -430.21957181      2312162.061     0.990
                                                     -0.218     0.000

   8   2s1/2 -1/2  -1   7     -48.06336155      -209114.030    -0.998
   8   2s1/2  1/2  -1   3     -48.06470136       209106.570     0.998
                                                     -7.460     0.000

   8   2p3/2 -3/2  -2   9     -40.11819681       -35187.455    -0.998
   8   2p3/2 -1/2  -2   3     -40.11854627       -11712.693    -0.334
   8   2p1/2 -1/2   1   5     -40.75249184       -61899.221     0.333
   8   2p3/2  1/2  -2   3     -40.11889610        11745.269     0.331
   8   2p1/2  1/2   1   3     -40.75214975        61867.924    -0.330
   8   2p3/2  3/2  -2   3     -40.11924631        35186.195     0.998
                                                      0.019     0.000

   8   3s1/2 -1/2  -1  11      -4.50045447       -29951.574    -1.000
   8   3s1/2  1/2  -1   3      -4.50359563        29954.825     1.000
                                                      3.251    -0.000

   8   3p3/2 -3/2  -2  14      -2.39281554        -4287.606    -1.000
   8   3p3/2 -1/2  -2   4      -2.39380629        -1384.120    -0.368
   8   3p1/2 -1/2   1   5      -2.47166527        -7613.914     0.368
   8   3p3/2  1/2  -2   4      -2.39482302         1480.103     0.297
   8   3p1/2  1/2   1   4      -2.47064385         7517.196    -0.297
   8   3p3/2  3/2  -2   3      -2.39586790         4288.341     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.408
                                      (S)            -4.427
  *********************************************************


          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       -0.0324756745
                  INT       -0.0324756745     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000336209
                  INT       -0.0000336209     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008489
                  INT        0.0000008489     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240555478
                  INT       -0.0240555478     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001046774
                  INT       -0.0001046774     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000200230
                  INT       -0.0000200230     RAT   1.0000000000
 IT   3  charge   DNS        0.0010833817
                  INT        0.0010833817     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006789496
                  INT       -0.0006789496     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000130244
                  INT        0.0000130244     RAT   1.0000000000
 IT   4  charge   DNS        0.0152214462
                  INT        0.0152214462     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007508370
                  INT       -0.0007508370     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000022791
                  INT       -0.0000022791     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303448
                  INT       -0.0329303448     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000387375
                  INT       -0.0000387375     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000094
                  INT        0.0000000094     RAT   1.0000000024
 IT   6  charge   DNS       -0.0499936285
                  INT       -0.0499936285     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001710085
                  INT       -0.0001710085     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000036655
                  INT        0.0000036655     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436131863
                  INT       -0.0436131863     RAT   1.0000000000
 IT   7  spin     DNS        0.0000096563
                  INT        0.0000096563     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000143522
                  INT       -0.0000143522     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277634560
                  INT       -0.0277634560     RAT   1.0000000000
 IT   8  spin     DNS        0.0011456718
                  INT        0.0011456718     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000710148
                  INT       -0.0000710148     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997914
 <SCF>:     TOTDOSEF    30.2885097876  TOTDOSEFX   30.2885097876

 <CHRDNS>:  TOTNOS       8.9999997914  DQ          -0.0000002086
 <CHRDNS>:  TOTDOS      30.2885097876  TOTDOSX     30.2885097876


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000021 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69920498


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0003  -0.0001  -0.00000  0.00000    -0.35 s      0.00
  p    1.5605   1.5347    0.0028  -0.0002   0.00010 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0057   0.0002  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0012   0.0001  -0.00007  0.00000   -0.00
 sum   3.5359   2.9680    0.0100  -0.0000  -0.00025 -0.00000    -0.35 v+c   -0.35
 E_band         1.28631553 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.47 s      0.19
  p    2.6621   0.6619   -0.0044  -0.0001   0.00003 -0.00001    -0.01 ns    -0.00
  d   17.3149   2.6044   -0.1323  -0.0020   0.00625 -0.00008    -0.01 cor    0.18
  f    0.3788   0.0666    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.5214   3.8965   -0.1354  -0.0020   0.00623 -0.00008    -0.50 v+c   -0.31
 E_band         2.21885598 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0001  -0.0002  -0.00000  0.00000    -1.01 s      0.95
  p    2.4759   0.7278   -0.0024  -0.0003   0.00005 -0.00001    -0.00 ns    -0.01
  d   17.7894   3.5920   -0.0706  -0.0097   0.00240  0.00014     0.07 cor    0.94
  f    0.3654   0.0633    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.7912   4.9896   -0.0717  -0.0100   0.00240  0.00013    -0.95 v+c   -0.01
 E_band         2.86839440 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.61 s      1.97
  p    2.4089   0.7692   -0.0015  -0.0004   0.00006 -0.00001    -0.00 ns    -0.01
  d   16.2501   4.5988    0.0500  -0.0195  -0.00437  0.00017     0.15 cor    1.96
  f    0.3523   0.0605    0.0011   0.0001  -0.00005  0.00000   -0.00
 sum  19.1713   6.0683    0.0498  -0.0201  -0.00436  0.00017    -1.47 v+c    0.50
 E_band         3.50216466 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0012   0.0001  -0.00000 -0.00000     0.25 s      0.01
  p    1.4920   1.5392    0.0030  -0.0001  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9190   0.3695   -0.0025  -0.0003   0.00021 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum   3.9889   3.0118    0.0013  -0.0004   0.00018  0.00000     0.25 v+c    0.26
 E_band         1.26495956 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0011  -0.0000  -0.00000  0.00000    -0.13 s      0.05
  p    2.0715   0.7246    0.0014  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   11.9302   2.5905    0.0474  -0.0005  -0.00218  0.00002     0.01 cor    0.05
  f    0.3698   0.0687   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  14.5883   3.9358    0.0496  -0.0009  -0.00223  0.00002    -0.11 v+c   -0.06
 E_band         2.16196905 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0011   0.0000  -0.00000 -0.00000     0.19 s     -0.36
  p    1.9746   0.7830    0.0017  -0.0002  -0.00007  0.00000     0.00 ns     0.00
  d   16.7909   3.5852    0.0866   0.0036  -0.00277 -0.00010    -0.04 cor   -0.36
  f    0.3550   0.0657   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.3396   5.0266    0.0891   0.0034  -0.00282 -0.00010     0.15 v+c   -0.20
 E_band         2.80457824 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0011   0.0004  -0.00000 -0.00000     2.54 s     -4.43
  p    1.9596   0.8148    0.0011   0.0004  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2776   4.6079    0.1054   0.0439   0.01475 -0.00062    -0.42 cor   -4.41
  f    0.3409   0.0627   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.8030   6.1069    0.1074   0.0447   0.01471 -0.00062     2.11 v+c   -2.30
 E_band         3.45569499 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2885   9.0000             0.0032           -0.00010
 E_band         4.88406539 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968041253250101     
 <SCF>:   QEL    21.896543704703777     
 <SCF>:   QEL    22.989640409111061     
 <SCF>:   QEL    24.068280453238039     
 <SCF>:   QEL    13.011771285758432     
 <SCF>:   QEL    21.935752191474819     
 <SCF>:   QEL    23.026558942114477     
 <SCF>:   QEL    24.106871289579221     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211418

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.7973D-06     B =  2.3821D-06
     rms-error for type  2:  V =  9.6732D-07     B =  1.9408D-06
     rms-error for type  3:  V =  2.2527D-07     B =  9.9783D-06
     rms-error for type  4:  V =  2.1676D-06     B =  3.0913D-05
     rms-error for type  5:  V =  2.3436D-06     B =  3.8187D-06
     rms-error for type  6:  V =  3.0313D-07     B =  6.2209D-06
     rms-error for type  7:  V =  2.6035D-07     B =  1.3783D-05
     rms-error for type  8:  V =  2.7843D-07     B =  5.6268D-05
     iter. 137     average:  V =  2.3436D-06     B =  5.6268D-05

     execution time for last iteration        13.856 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 137 ERR 0.234E-05 0.563E-04 EF  0.69920  0.00000 D  30.289 M   0.0032  -0.0001
     ETOT      -3090.30211418    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388231     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622563     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.031521     2     2    core     -
          V      3  23   2  s  1/2     -42.986888     2     4    core     -
          V      3  23   2  p  1/2     -36.111244
          V      3  23   2  p  3/2     -35.590951     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016046     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204707     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050071     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738290
          Cr     4  24   2  p  3/2     -40.104698     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489615     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459313
          Cr     4  24   3  p  3/2      -2.382604     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647147     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292441     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391069     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657303     6    18    core     -

          V      7  23   1  s  1/2    -392.054659     2     2    core     -
          V      7  23   2  s  1/2     -43.010604     2     4    core     -
          V      7  23   2  p  1/2     -36.134883
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096153
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219567     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064031     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752320
          Cr     8  24   2  p  3/2     -40.118721     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502025     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471128
          Cr     8  24   3  p  3/2      -2.394342     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823292      -345271.651    -0.997
   1   1s1/2  1/2  -1   2    -109.38822878       345271.654     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162393       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75161934        23337.708     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238577        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238397        -1181.507    -0.333
   1   2p1/2 -1/2   1   5      -3.99470590        -6005.269     0.333
   1   2p3/2  1/2  -2   2      -3.96238216         1181.176     0.333
   1   2p1/2  1/2   1   2      -3.99470770         6005.600    -0.333
   1   2p3/2  3/2  -2   2      -3.96238036         3544.024     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    -355.62256332     -1761355.429    -0.992
   2   1s1/2  1/2  -1   2    -355.62256221      1761355.433     0.992
                                                      0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.13322977      -154129.692    -0.999
   2   2s1/2  1/2  -1   2     -38.13318777       154129.916     0.999
                                                      0.224    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607063       -25846.415    -0.998
   2   2p3/2 -1/2  -2   4     -31.26605945        -8616.050    -0.333
   2   2p1/2 -1/2   1   5     -31.68904853       -45067.491     0.332
   2   2p3/2  1/2  -2   3     -31.26604827         8614.906     0.333
   2   2p1/2  1/2   1   3     -31.68905950        45068.597    -0.332
   2   2p3/2  3/2  -2   2     -31.26603709        25846.453     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37055841       -21222.683    -1.000
   2   3s1/2  1/2  -1   3      -3.37043704        21222.640     1.000
                                                     -0.043     0.000

   2   3p3/2 -3/2  -2  14      -1.63853603        -2966.699    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849616         -990.973    -0.331
   2   3p1/2 -1/2   1   5      -1.68655914        -5185.596     0.331
   2   3p3/2  1/2  -2   3      -1.63845636          986.838     0.335
   2   3p1/2  1/2   1   3      -1.68659902         5189.742    -0.335
   2   3p3/2  3/2  -2   3      -1.63841662         2966.688     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.184
                                      (S)             0.186
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000084

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152209     -2023733.286    -0.991
   3   1s1/2  1/2  -1   2    -392.03152016      2023733.320     0.991
                                                      0.034    -0.000

   3   2s1/2 -1/2  -1   7     -42.98700890      -180157.294    -0.998
   3   2s1/2  1/2  -1   3     -42.98676761       180158.618     0.998
                                                      1.324    -0.000

   3   2p3/2 -3/2  -2   9     -35.59104644       -30275.988    -0.998
   3   2p3/2 -1/2  -2   3     -35.59098302       -10095.127    -0.332
   3   2p1/2 -1/2   1   5     -36.11121257       -53010.502     0.331
   3   2p3/2  1/2  -2   3     -35.59091962        10088.943     0.333
   3   2p1/2  1/2   1   3     -36.11127466        53016.458    -0.332
   3   2p3/2  3/2  -2   3     -35.59085624        30276.212     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93397400       -25388.872    -1.000
   3   3s1/2  1/2  -1   3      -3.93334687        25388.460     1.000
                                                     -0.413     0.000

   3   3p3/2 -3/2  -2  14      -2.01635249        -3599.429    -1.000
   3   3p3/2 -1/2  -2   4      -2.01614656        -1210.046    -0.324
   3   3p1/2 -1/2   1   5      -2.07737680        -6312.079     0.324
   3   3p3/2  1/2  -2   3      -2.01594201         1189.835     0.342
   3   3p1/2  1/2   1   3      -2.07758197         6332.384    -0.342
   3   3p3/2  3/2  -2   3      -2.01573880         3599.332     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.940
                                      (S)             0.945
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000183

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20470899     -2312159.444    -0.990
   4   1s1/2  1/2  -1   2    -430.20470412      2312159.544     0.990
                                                      0.100    -0.000

   4   2s1/2 -1/2  -1   7     -48.05036708      -209107.417    -0.998
   4   2s1/2  1/2  -1   3     -48.04977583       209110.700     0.998
                                                      3.283    -0.000

   4   2p3/2 -3/2  -2   9     -40.10492958       -35186.235    -0.998
   4   2p3/2 -1/2  -2   3     -40.10477489       -11736.044    -0.332
   4   2p1/2 -1/2   1   5     -40.73821445       -61876.136     0.331
   4   2p3/2  1/2  -2   3     -40.10462029        11721.647     0.333
   4   2p1/2  1/2   1   3     -40.73836565        61889.971    -0.332
   4   2p3/2  3/2  -2   3     -40.10446575        35186.789     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.49031027       -29940.783    -1.000
   4   3s1/2  1/2  -1   3      -4.48892023        29939.371     1.000
                                                     -1.412     0.000

   4   3p3/2 -3/2  -2  14      -2.38328002        -4284.627    -1.000
   4   3p3/2 -1/2  -2   4      -2.38282412        -1449.948    -0.317
   4   3p1/2 -1/2   1   5      -2.45909229        -7540.469     0.317
   4   3p3/2  1/2  -2   3      -2.38237364         1407.459     0.349
   4   3p1/2  1/2   1   3      -2.45954481         7583.276    -0.349
   4   3p3/2  3/2  -2   3      -2.38192837         4284.308     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.961
                                      (S)             1.970
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000162

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085325      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085458       345275.143     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831502       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831574        23350.209     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924631        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924654        -1182.317    -0.333
   5   2p1/2 -1/2   1   6      -4.01159984        -6010.471     0.333
   5   2p3/2  1/2  -2   3      -3.97924676         1182.359     0.333
   5   2p1/2  1/2   1   3      -4.01159961         6010.429    -0.333
   5   2p3/2  3/2  -2   2      -3.97924699         3547.015     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    -355.64714805     -1761353.782    -0.992
   6   1s1/2  1/2  -1   2    -355.64714579      1761353.793     0.992
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981037      -154128.734    -0.999
   6   2s1/2  1/2  -1   2     -38.15980338       154128.762     0.999
                                                      0.027    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244431       -25845.898    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244215        -8615.411    -0.333
   6   2p1/2 -1/2   1   5     -31.71542950       -45066.981     0.332
   6   2p3/2  1/2  -2   3     -31.29243999         8615.190     0.333
   6   2p1/2  1/2   1   2     -31.71543163        45067.198    -0.332
   6   2p3/2  3/2  -2   2     -31.29243784        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108082       -21256.176    -1.000
   6   3s1/2  1/2  -1   3      -3.39105787        21256.191     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731478        -2974.431    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730664         -991.901    -0.333
   6   3p1/2 -1/2   1   5      -1.70555914        -5200.453     0.333
   6   3p3/2  1/2  -2   3      -1.65729849          991.056     0.334
   6   3p1/2  1/2   1   3      -1.70556725         5201.290    -0.334
   6   3p3/2  3/2  -2   3      -1.65729034         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.053
                                      (S)             0.053
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000046

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466020     -2023733.583    -0.991
   7   1s1/2  1/2  -1   2    -392.05465878      2023733.578     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.01055608      -180158.326    -0.998
   7   2s1/2  1/2  -1   3     -43.01065184       180157.790     0.998
                                                     -0.536     0.000

   7   2p3/2 -3/2  -2   9     -35.61455632       -30276.019    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458119       -10090.779    -0.333
   7   2p1/2 -1/2   1   5     -36.13489521       -53014.413     0.332
   7   2p3/2  1/2  -2   3     -35.61460606        10093.204     0.333
   7   2p1/2  1/2   1   3     -36.13487088        53012.080    -0.332
   7   2p3/2  3/2  -2   2     -35.61463093        30275.928     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95329606       -25413.842    -1.000
   7   3s1/2  1/2  -1   3      -3.95354198        25414.027     1.000
                                                      0.186    -0.000

   7   3p3/2 -3/2  -2  14      -2.03447420        -3605.518    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455373        -1197.931    -0.337
   7   3p1/2 -1/2   1   5      -2.09619291        -6336.791     0.336
   7   3p3/2  1/2  -2   3      -2.03463347         1205.807     0.330
   7   3p1/2  1/2   1   3      -2.09611289         6328.870    -0.330
   7   3p3/2  3/2  -2   3      -2.03471341         3605.564     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.354
                                      (S)            -0.356
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000048

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21956373     -2312162.277    -0.990
   8   1s1/2  1/2  -1   2    -430.21957021      2312162.060     0.990
                                                     -0.218     0.000

   8   2s1/2 -1/2  -1   7     -48.06336223      -209114.021    -0.998
   8   2s1/2  1/2  -1   3     -48.06469961       209106.575     0.998
                                                     -7.446     0.000

   8   2p3/2 -3/2  -2   9     -40.11819711       -35187.453    -0.998
   8   2p3/2 -1/2  -2   3     -40.11854593       -11712.723    -0.334
   8   2p1/2 -1/2   1   5     -40.75249086       -61899.192     0.333
   8   2p3/2  1/2  -2   3     -40.11889512        11745.239     0.331
   8   2p1/2  1/2   1   3     -40.75214939        61867.952    -0.330
   8   2p3/2  3/2  -2   3     -40.11924469        35186.195     0.998
                                                      0.019     0.000

   8   3s1/2 -1/2  -1  11      -4.50045738       -29951.576    -1.000
   8   3s1/2  1/2  -1   3      -4.50359282        29954.821     1.000
                                                      3.245    -0.000

   8   3p3/2 -3/2  -2  14      -2.39281836        -4287.606    -1.000
   8   3p3/2 -1/2  -2   4      -2.39380735        -1384.198    -0.368
   8   3p1/2 -1/2   1   5      -2.47166429        -7613.836     0.368
   8   3p3/2  1/2  -2   4      -2.39482224         1480.006     0.297
   8   3p1/2  1/2   1   4      -2.47064472         7517.294    -0.297
   8   3p3/2  3/2  -2   3      -2.39586517         4288.340     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.400
                                      (S)            -4.419
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000297


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324756844
                  INT       -0.0324756844     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000335555
                  INT       -0.0000335555     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008471
                  INT        0.0000008471     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240554706
                  INT       -0.0240554706     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001045377
                  INT       -0.0001045377     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000199820
                  INT       -0.0000199820     RAT   1.0000000000
 IT   3  charge   DNS        0.0010834040
                  INT        0.0010834040     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006777949
                  INT       -0.0006777949     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000130066
                  INT        0.0000130066     RAT   1.0000000000
 IT   4  charge   DNS        0.0152214395
                  INT        0.0152214395     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007494568
                  INT       -0.0007494568     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000022723
                  INT       -0.0000022723     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303473
                  INT       -0.0329303473     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000386671
                  INT       -0.0000386671     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000090
                  INT        0.0000000090     RAT   0.9999999970
 IT   6  charge   DNS       -0.0499936375
                  INT       -0.0499936375     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001706907
                  INT       -0.0001706907     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000036594
                  INT        0.0000036594     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436132173
                  INT       -0.0436132173     RAT   1.0000000000
 IT   7  spin     DNS        0.0000096052
                  INT        0.0000096052     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000143202
                  INT       -0.0000143202     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277635330
                  INT       -0.0277635330     RAT   1.0000000000
 IT   8  spin     DNS        0.0011436618
                  INT        0.0011436618     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000708846
                  INT       -0.0000708846     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000008960
 <SCF>:     TOTDOSEF    30.2884973618  TOTDOSEFX   30.2884973618

 <CHRDNS>:  TOTNOS       9.0000008960  DQ           0.0000008960
 <CHRDNS>:  TOTDOS      30.2884973618  TOTDOSX     30.2884973618


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000090 els.
 E_F CORRECTION     -0.00000003
 NEW FERMI ENERGY    0.69920495


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0003  -0.0001  -0.00000  0.00000    -0.35 s      0.00
  p    1.5605   1.5347    0.0028  -0.0002   0.00010 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0057   0.0002  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0012   0.0001  -0.00007  0.00000   -0.00
 sum   3.5359   2.9680    0.0100  -0.0000  -0.00025 -0.00000    -0.35 v+c   -0.35
 E_band         1.28631545 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.47 s      0.19
  p    2.6621   0.6619   -0.0044  -0.0001   0.00003 -0.00001    -0.01 ns    -0.00
  d   17.3149   2.6044   -0.1321  -0.0019   0.00624 -0.00008    -0.01 cor    0.18
  f    0.3788   0.0666    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.5214   3.8965   -0.1351  -0.0020   0.00622 -0.00008    -0.49 v+c   -0.31
 E_band         2.21885599 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0001  -0.0002  -0.00000  0.00000    -1.01 s      0.95
  p    2.4759   0.7278   -0.0024  -0.0003   0.00005 -0.00001    -0.00 ns    -0.01
  d   17.7894   3.5920   -0.0704  -0.0097   0.00240  0.00014     0.07 cor    0.94
  f    0.3654   0.0633    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.7912   4.9896   -0.0715  -0.0100   0.00240  0.00013    -0.95 v+c   -0.00
 E_band         2.86839431 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.61 s      1.97
  p    2.4089   0.7692   -0.0015  -0.0004   0.00006 -0.00001    -0.00 ns    -0.01
  d   16.2501   4.5988    0.0499  -0.0195  -0.00436  0.00017     0.15 cor    1.96
  f    0.3523   0.0605    0.0011   0.0001  -0.00005  0.00000   -0.00
 sum  19.1713   6.0683    0.0498  -0.0201  -0.00436  0.00017    -1.47 v+c    0.50
 E_band         3.50216457 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0012   0.0001  -0.00000 -0.00000     0.25 s      0.01
  p    1.4920   1.5392    0.0030  -0.0001  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9190   0.3695   -0.0025  -0.0003   0.00021 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum   3.9889   3.0118    0.0013  -0.0004   0.00018  0.00000     0.25 v+c    0.26
 E_band         1.26495946 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0011  -0.0000  -0.00000  0.00000    -0.13 s      0.05
  p    2.0715   0.7246    0.0014  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   11.9302   2.5905    0.0474  -0.0005  -0.00217  0.00002     0.01 cor    0.05
  f    0.3698   0.0687   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  14.5883   3.9358    0.0495  -0.0009  -0.00222  0.00002    -0.11 v+c   -0.06
 E_band         2.16196895 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0011   0.0000  -0.00000 -0.00000     0.19 s     -0.36
  p    1.9746   0.7830    0.0017  -0.0002  -0.00007  0.00000     0.00 ns     0.00
  d   16.7909   3.5852    0.0865   0.0036  -0.00277 -0.00010    -0.04 cor   -0.35
  f    0.3550   0.0657   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.3396   5.0266    0.0889   0.0034  -0.00282 -0.00010     0.15 v+c   -0.20
 E_band         2.80457808 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0011   0.0004  -0.00000 -0.00000     2.54 s     -4.42
  p    1.9596   0.8148    0.0011   0.0004  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2777   4.6079    0.1053   0.0438   0.01472 -0.00061    -0.42 cor   -4.40
  f    0.3409   0.0627   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.8030   6.1069    0.1072   0.0446   0.01468 -0.00062     2.11 v+c   -2.29
 E_band         3.45569487 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2885   9.0000             0.0032           -0.00010
 E_band         4.88406520 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968041272303905     
 <SCF>:   QEL    21.896543856760527     
 <SCF>:   QEL    22.989640460726218     
 <SCF>:   QEL    24.068280484268609     
 <SCF>:   QEL    13.011771256699916     
 <SCF>:   QEL    21.935752196252739     
 <SCF>:   QEL    23.026558896111958     
 <SCF>:   QEL    24.106871167733139     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211418

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  2.0555D-06     B =  2.3602D-06
     rms-error for type  2:  V =  2.4433D-06     B =  1.8648D-06
     rms-error for type  3:  V =  5.7757D-07     B =  1.0572D-05
     rms-error for type  4:  V =  2.6158D-06     B =  3.0723D-05
     rms-error for type  5:  V =  1.6888D-06     B =  3.8629D-06
     rms-error for type  6:  V =  6.0142D-07     B =  6.1406D-06
     rms-error for type  7:  V =  3.5625D-07     B =  1.3281D-05
     rms-error for type  8:  V =  1.5921D-06     B =  5.6254D-05
     iter. 138     average:  V =  2.6158D-06     B =  5.6254D-05

     execution time for last iteration        13.712 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 138 ERR 0.262E-05 0.563E-04 EF  0.69920 -0.00000 D  30.288 M   0.0032  -0.0001
     ETOT      -3090.30211418    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388231     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622563     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.031521     2     2    core     -
          V      3  23   2  s  1/2     -42.986888     2     4    core     -
          V      3  23   2  p  1/2     -36.111244
          V      3  23   2  p  3/2     -35.590951     6    10    core     -
          V      3  23   3  s  1/2      -3.933660     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016046     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204706     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050071     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738290
          Cr     4  24   2  p  3/2     -40.104698     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489615     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459313
          Cr     4  24   3  p  3/2      -2.382604     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647147     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292441     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391069     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657303     6    18    core     -

          V      7  23   1  s  1/2    -392.054659     2     2    core     -
          V      7  23   2  s  1/2     -43.010604     2     4    core     -
          V      7  23   2  p  1/2     -36.134883
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096153
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219567     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064031     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752320
          Cr     8  24   2  p  3/2     -40.118721     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502025     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471128
          Cr     8  24   3  p  3/2      -2.394342     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823294      -345271.651    -0.997
   1   1s1/2  1/2  -1   2    -109.38822882       345271.654     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162394       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75161937        23337.708     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238578        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238398        -1181.506    -0.333
   1   2p1/2 -1/2   1   5      -3.99470593        -6005.270     0.333
   1   2p3/2  1/2  -2   2      -3.96238219         1181.177     0.333
   1   2p1/2  1/2   1   2      -3.99470772         6005.599    -0.333
   1   2p3/2  3/2  -2   2      -3.96238039         3544.024     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    -355.62256330     -1761355.429    -0.992
   2   1s1/2  1/2  -1   2    -355.62256220      1761355.433     0.992
                                                      0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.13322970      -154129.692    -0.999
   2   2s1/2  1/2  -1   2     -38.13318786       154129.916     0.999
                                                      0.223    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607058       -25846.415    -0.998
   2   2p3/2 -1/2  -2   4     -31.26605944        -8616.048    -0.333
   2   2p1/2 -1/2   1   5     -31.68904856       -45067.493     0.332
   2   2p3/2  1/2  -2   3     -31.26604830         8614.908     0.333
   2   2p1/2  1/2   1   3     -31.68905949        45068.595    -0.332
   2   2p3/2  3/2  -2   2     -31.26603716        25846.453     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37055819       -21222.683    -1.000
   2   3s1/2  1/2  -1   3      -3.37043728        21222.640     1.000
                                                     -0.043     0.000

   2   3p3/2 -3/2  -2  14      -1.63853581        -2966.699    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849609         -990.965    -0.331
   2   3p1/2 -1/2   1   5      -1.68655922        -5185.604     0.331
   2   3p3/2  1/2  -2   3      -1.63845644          986.845     0.335
   2   3p1/2  1/2   1   3      -1.68659895         5189.734    -0.335
   2   3p3/2  3/2  -2   3      -1.63841686         2966.688     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.183
                                      (S)             0.185
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000084

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152203     -2023733.286    -0.991
   3   1s1/2  1/2  -1   2    -392.03152011      2023733.320     0.991
                                                      0.034    -0.000

   3   2s1/2 -1/2  -1   7     -42.98700845      -180157.296    -0.998
   3   2s1/2  1/2  -1   3     -42.98676805       180158.616     0.998
                                                      1.319    -0.000

   3   2p3/2 -3/2  -2   9     -35.59104608       -30275.988    -0.998
   3   2p3/2 -1/2  -2   3     -35.59098290       -10095.115    -0.332
   3   2p1/2 -1/2   1   5     -36.11121267       -53010.513     0.331
   3   2p3/2  1/2  -2   3     -35.59091973        10088.955     0.333
   3   2p1/2  1/2   1   3     -36.11127453        53016.447    -0.332
   3   2p3/2  3/2  -2   3     -35.59085658        30276.212     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93397286       -25388.872    -1.000
   3   3s1/2  1/2  -1   3      -3.93334805        25388.460     1.000
                                                     -0.411     0.000

   3   3p3/2 -3/2  -2  14      -2.01635138        -3599.429    -1.000
   3   3p3/2 -1/2  -2   4      -2.01614621        -1210.008    -0.324
   3   3p1/2 -1/2   1   5      -2.07737719        -6312.117     0.324
   3   3p3/2  1/2  -2   3      -2.01594241         1189.872     0.342
   3   3p1/2  1/2   1   3      -2.07758160         6332.348    -0.342
   3   3p3/2  3/2  -2   3      -2.01573996         3599.332     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.937
                                      (S)             0.942
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000183

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20470881     -2312159.444    -0.990
   4   1s1/2  1/2  -1   2    -430.20470396      2312159.543     0.990
                                                      0.099    -0.000

   4   2s1/2 -1/2  -1   7     -48.05036599      -209107.422    -0.998
   4   2s1/2  1/2  -1   3     -48.04977683       209110.694     0.998
                                                      3.271    -0.000

   4   2p3/2 -3/2  -2   9     -40.10492870       -35186.236    -0.998
   4   2p3/2 -1/2  -2   3     -40.10477456       -11736.018    -0.332
   4   2p1/2 -1/2   1   5     -40.73821465       -61876.161     0.331
   4   2p3/2  1/2  -2   3     -40.10462050        11721.672     0.333
   4   2p1/2  1/2   1   3     -40.73836532        61889.946    -0.332
   4   2p3/2  3/2  -2   3     -40.10446651        35186.788     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.49030784       -29940.781    -1.000
   4   3s1/2  1/2  -1   3      -4.48892270        29939.373     1.000
                                                     -1.408     0.000

   4   3p3/2 -3/2  -2  14      -2.38327765        -4284.626    -1.000
   4   3p3/2 -1/2  -2   4      -2.38282339        -1449.869    -0.317
   4   3p1/2 -1/2   1   5      -2.45909308        -7540.549     0.317
   4   3p3/2  1/2  -2   3      -2.38237449         1407.530     0.349
   4   3p1/2  1/2   1   3      -2.45954400         7583.204    -0.348
   4   3p3/2  3/2  -2   3      -2.38193078         4284.309     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.954
                                      (S)             1.963
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000161

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085327      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085460       345275.143     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831506       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831578        23350.209     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924635        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924658        -1182.317    -0.333
   5   2p1/2 -1/2   1   6      -4.01159988        -6010.471     0.333
   5   2p3/2  1/2  -2   3      -3.97924680         1182.359     0.333
   5   2p1/2  1/2   1   3      -4.01159965         6010.429    -0.333
   5   2p3/2  3/2  -2   2      -3.97924703         3547.015     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    -355.64714796     -1761353.782    -0.992
   6   1s1/2  1/2  -1   2    -355.64714571      1761353.793     0.992
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981032      -154128.734    -0.999
   6   2s1/2  1/2  -1   2     -38.15980341       154128.761     0.999
                                                      0.027    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244426       -25845.898    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244212        -8615.410    -0.333
   6   2p1/2 -1/2   1   5     -31.71542949       -45066.983     0.332
   6   2p3/2  1/2  -2   3     -31.29243999         8615.191     0.333
   6   2p1/2  1/2   1   2     -31.71543160        45067.197    -0.332
   6   2p3/2  3/2  -2   2     -31.29243785        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39108072       -21256.176    -1.000
   6   3s1/2  1/2  -1   3      -3.39105802        21256.191     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731468        -2974.431    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730662         -991.896    -0.333
   6   3p1/2 -1/2   1   5      -1.70555921        -5200.457     0.333
   6   3p3/2  1/2  -2   3      -1.65729856          991.061     0.334
   6   3p1/2  1/2   1   3      -1.70556723         5201.286    -0.334
   6   3p3/2  3/2  -2   3      -1.65729050         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.052
                                      (S)             0.053
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000045

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466008     -2023733.583    -0.991
   7   1s1/2  1/2  -1   2    -392.05465867      2023733.577     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.01055621      -180158.325    -0.998
   7   2s1/2  1/2  -1   3     -43.01065166       180157.790     0.998
                                                     -0.534     0.000

   7   2p3/2 -3/2  -2   9     -35.61455640       -30276.019    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458119       -10090.783    -0.333
   7   2p1/2 -1/2   1   5     -36.13489514       -53014.409     0.332
   7   2p3/2  1/2  -2   3     -35.61460598        10093.200     0.333
   7   2p1/2  1/2   1   3     -36.13487088        53012.083    -0.332
   7   2p3/2  3/2  -2   2     -35.61463078        30275.928     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95329647       -25413.842    -1.000
   7   3s1/2  1/2  -1   3      -3.95354162        25414.027     1.000
                                                      0.185    -0.000

   7   3p3/2 -3/2  -2  14      -2.03447460        -3605.518    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455388        -1197.944    -0.337
   7   3p1/2 -1/2   1   5      -2.09619281        -6336.779     0.336
   7   3p3/2  1/2  -2   3      -2.03463337         1205.795     0.330
   7   3p1/2  1/2   1   3      -2.09611304         6328.883    -0.330
   7   3p3/2  3/2  -2   3      -2.03471306         3605.564     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.353
                                      (S)            -0.355
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000048

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21956348     -2312162.276    -0.990
   8   1s1/2  1/2  -1   2    -430.21956993      2312162.060     0.990
                                                     -0.217     0.000

   8   2s1/2 -1/2  -1   7     -48.06336513      -209114.004    -0.998
   8   2s1/2  1/2  -1   3     -48.06469660       209106.591     0.998
                                                     -7.413     0.000

   8   2p3/2 -3/2  -2   9     -40.11819935       -35187.450    -0.998
   8   2p3/2 -1/2  -2   3     -40.11854663       -11712.794    -0.334
   8   2p1/2 -1/2   1   5     -40.75249002       -61899.123     0.333
   8   2p3/2  1/2  -2   3     -40.11889428        11745.167     0.331
   8   2p1/2  1/2   1   3     -40.75215007        61868.021    -0.330
   8   2p3/2  3/2  -2   3     -40.11924230        35186.198     0.998
                                                      0.019     0.000

   8   3s1/2 -1/2  -1  11      -4.50046438       -29951.584    -1.000
   8   3s1/2  1/2  -1   3      -4.50358597        29954.814     1.000
                                                      3.230    -0.000

   8   3p3/2 -3/2  -2  14      -2.39282516        -4287.608    -1.000
   8   3p3/2 -1/2  -2   4      -2.39380990        -1384.385    -0.368
   8   3p1/2 -1/2   1   5      -2.47166187        -7613.647     0.367
   8   3p3/2  1/2  -2   4      -2.39482031         1479.769     0.297
   8   3p1/2  1/2   1   4      -2.47064680         7517.532    -0.297
   8   3p3/2  3/2  -2   3      -2.39585851         4288.339     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.381
                                      (S)            -4.400
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000296


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324756871
                  INT       -0.0324756871     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000334011
                  INT       -0.0000334011     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008434
                  INT        0.0000008434     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240554242
                  INT       -0.0240554242     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001040898
                  INT       -0.0001040898     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000198901
                  INT       -0.0000198901     RAT   1.0000000000
 IT   3  charge   DNS        0.0010834186
                  INT        0.0010834186     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006749899
                  INT       -0.0006749899     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000129600
                  INT        0.0000129600     RAT   1.0000000000
 IT   4  charge   DNS        0.0152214733
                  INT        0.0152214733     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007463253
                  INT       -0.0007463253     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000022657
                  INT       -0.0000022657     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303449
                  INT       -0.0329303449     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000384972
                  INT       -0.0000384972     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000094
                  INT        0.0000000094     RAT   1.0000000040
 IT   6  charge   DNS       -0.0499936353
                  INT       -0.0499936353     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001699165
                  INT       -0.0001699165     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000036480
                  INT        0.0000036480     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436132335
                  INT       -0.0436132335     RAT   1.0000000000
 IT   7  spin     DNS        0.0000097379
                  INT        0.0000097379     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000142613
                  INT       -0.0000142613     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277636352
                  INT       -0.0277636352     RAT   1.0000000000
 IT   8  spin     DNS        0.0011388735
                  INT        0.0011388735     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000705768
                  INT       -0.0000705768     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000004720
 <SCF>:     TOTDOSEF    30.2884993680  TOTDOSEFX   30.2884993680

 <CHRDNS>:  TOTNOS       9.0000004720  DQ           0.0000004720
 <CHRDNS>:  TOTDOS      30.2884993680  TOTDOSX     30.2884993680


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000047 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.69920493


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0003  -0.0001  -0.00000  0.00000    -0.34 s      0.00
  p    1.5605   1.5347    0.0028  -0.0002   0.00010 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0057   0.0002  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0012   0.0001  -0.00006  0.00000   -0.00
 sum   3.5359   2.9680    0.0100  -0.0000  -0.00025 -0.00000    -0.35 v+c   -0.35
 E_band         1.28631539 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.47 s      0.18
  p    2.6621   0.6619   -0.0043  -0.0001   0.00003 -0.00001    -0.01 ns    -0.00
  d   17.3149   2.6044   -0.1315  -0.0019   0.00621 -0.00008    -0.01 cor    0.18
  f    0.3788   0.0666    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.5214   3.8965   -0.1346  -0.0020   0.00619 -0.00008    -0.49 v+c   -0.31
 E_band         2.21885596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0001  -0.0002  -0.00000  0.00000    -1.01 s      0.94
  p    2.4759   0.7278   -0.0024  -0.0003   0.00005 -0.00001    -0.00 ns    -0.01
  d   17.7894   3.5920   -0.0701  -0.0096   0.00238  0.00014     0.07 cor    0.94
  f    0.3654   0.0633    0.0012   0.0001  -0.00005  0.00000   -0.00
 sum  20.7912   4.9896   -0.0712  -0.0100   0.00238  0.00013    -0.94 v+c   -0.00
 E_band         2.86839425 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.60 s      1.96
  p    2.4089   0.7692   -0.0015  -0.0004   0.00006 -0.00001    -0.00 ns    -0.01
  d   16.2501   4.5988    0.0498  -0.0194  -0.00435  0.00017     0.14 cor    1.95
  f    0.3523   0.0605    0.0011   0.0001  -0.00005  0.00000   -0.00
 sum  19.1713   6.0683    0.0496  -0.0200  -0.00434  0.00017    -1.46 v+c    0.49
 E_band         3.50216453 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0012   0.0001  -0.00000 -0.00000     0.25 s      0.01
  p    1.4920   1.5392    0.0030  -0.0001  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9190   0.3695   -0.0025  -0.0003   0.00021 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum   3.9889   3.0118    0.0013  -0.0004   0.00018  0.00000     0.25 v+c    0.26
 E_band         1.26495943 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0011  -0.0000  -0.00000  0.00000    -0.13 s      0.05
  p    2.0715   0.7246    0.0014  -0.0003  -0.00007  0.00000     0.01 ns    -0.00
  d   11.9302   2.5905    0.0472  -0.0005  -0.00216  0.00002     0.01 cor    0.05
  f    0.3698   0.0687   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  14.5883   3.9358    0.0493  -0.0009  -0.00221  0.00002    -0.11 v+c   -0.06
 E_band         2.16196891 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0011   0.0000  -0.00000 -0.00000     0.19 s     -0.35
  p    1.9746   0.7830    0.0017  -0.0002  -0.00007  0.00000     0.00 ns     0.00
  d   16.7909   3.5852    0.0861   0.0036  -0.00275 -0.00010    -0.04 cor   -0.35
  f    0.3550   0.0657   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.3396   5.0266    0.0886   0.0034  -0.00281 -0.00010     0.15 v+c   -0.20
 E_band         2.80457798 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0011   0.0004  -0.00000 -0.00000     2.52 s     -4.40
  p    1.9596   0.8148    0.0011   0.0004  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2777   4.6079    0.1048   0.0436   0.01465 -0.00061    -0.42 cor   -4.38
  f    0.3409   0.0627   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.8030   6.1069    0.1067   0.0444   0.01461 -0.00062     2.10 v+c   -2.28
 E_band         3.45569502 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2885   9.0000             0.0032           -0.00010
 E_band         4.88406513 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968041214099669     
 <SCF>:   QEL    21.896543848908461     
 <SCF>:   QEL    22.989640475713671     
 <SCF>:   QEL    24.068280494659628     
 <SCF>:   QEL    13.011771294464292     
 <SCF>:   QEL    21.935752216147858     
 <SCF>:   QEL    23.026558868127680     
 <SCF>:   QEL    24.106871239478110     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211418

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.7312D-06     B =  2.3773D-06
     rms-error for type  2:  V =  2.3418D-06     B =  1.8955D-06
     rms-error for type  3:  V =  8.4835D-07     B =  1.1011D-05
     rms-error for type  4:  V =  2.4967D-06     B =  3.0904D-05
     rms-error for type  5:  V =  9.6436D-07     B =  3.8889D-06
     rms-error for type  6:  V =  8.2669D-07     B =  5.9681D-06
     rms-error for type  7:  V =  2.2435D-07     B =  1.3228D-05
     rms-error for type  8:  V =  1.5146D-06     B =  5.5837D-05
     iter. 139     average:  V =  2.4967D-06     B =  5.5837D-05

     execution time for last iteration        13.829 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 139 ERR 0.250E-05 0.558E-04 EF  0.69920 -0.00000 D  30.288 M   0.0032  -0.0001
     ETOT      -3090.30211418    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388231     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622566     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133210     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689055
          Ti     2  22   2  p  3/2     -31.266055     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.031523     2     2    core     -
          V      3  23   2  s  1/2     -42.986889     2     4    core     -
          V      3  23   2  p  1/2     -36.111245
          V      3  23   2  p  3/2     -35.590953     6    10    core     -
          V      3  23   3  s  1/2      -3.933661     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016046     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204709     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050073     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738291
          Cr     4  24   2  p  3/2     -40.104699     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489616     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459313
          Cr     4  24   3  p  3/2      -2.382604     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647147     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292441     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657303     6    18    core     -

          V      7  23   1  s  1/2    -392.054659     2     2    core     -
          V      7  23   2  s  1/2     -43.010604     2     4    core     -
          V      7  23   2  p  1/2     -36.134883
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096153
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219568     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064032     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752321
          Cr     8  24   2  p  3/2     -40.118722     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502026     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471128
          Cr     8  24   3  p  3/2      -2.394343     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823340      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38822955       345271.655     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162389       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75161963        23337.709     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238573        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238406        -1181.495    -0.333
   1   2p1/2 -1/2   1   5      -3.99470613        -6005.282     0.333
   1   2p3/2  1/2  -2   2      -3.96238239         1181.188     0.333
   1   2p1/2  1/2   1   2      -3.99470780         6005.588    -0.333
   1   2p3/2  3/2  -2   2      -3.96238072         3544.024     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    -355.62256607     -1761355.431    -0.992
   2   1s1/2  1/2  -1   2    -355.62256503      1761355.435     0.992
                                                      0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.13322990      -154129.701    -0.999
   2   2s1/2  1/2  -1   2     -38.13319006       154129.913     0.999
                                                      0.213    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607116       -25846.417    -0.998
   2   2p3/2 -1/2  -2   4     -31.26606056        -8616.021    -0.333
   2   2p1/2 -1/2   1   5     -31.68905022       -45067.520     0.332
   2   2p3/2  1/2  -2   3     -31.26604995         8614.936     0.333
   2   2p1/2  1/2   1   3     -31.68906062        45068.570    -0.332
   2   2p3/2  3/2  -2   2     -31.26603934        25846.453     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37055537       -21222.683    -1.000
   2   3s1/2  1/2  -1   3      -3.37044020        21222.643     1.000
                                                     -0.041     0.000

   2   3p3/2 -3/2  -2  14      -1.63853302        -2966.699    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849518         -990.867    -0.331
   2   3p1/2 -1/2   1   5      -1.68656019        -5185.703     0.331
   2   3p3/2  1/2  -2   3      -1.63845741          986.942     0.335
   2   3p1/2  1/2   1   3      -1.68659803         5189.638    -0.335
   2   3p3/2  3/2  -2   3      -1.63841970         2966.688     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.175
                                      (S)             0.176
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000080

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152439     -2023733.289    -0.991
   3   1s1/2  1/2  -1   2    -392.03152258      2023733.321     0.991
                                                      0.032    -0.000

   3   2s1/2 -1/2  -1   7     -42.98700397      -180157.329    -0.998
   3   2s1/2  1/2  -1   3     -42.98677462       180158.588     0.998
                                                      1.259    -0.000

   3   2p3/2 -3/2  -2   9     -35.59104292       -30275.994    -0.998
   3   2p3/2 -1/2  -2   3     -35.59098265       -10094.973    -0.332
   3   2p1/2 -1/2   1   5     -36.11121531       -53010.651     0.331
   3   2p3/2  1/2  -2   3     -35.59092239        10089.097     0.333
   3   2p1/2  1/2   1   3     -36.11127432        53016.312    -0.332
   3   2p3/2  3/2  -2   3     -35.59086214        30276.207     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93395868       -25388.863    -1.000
   3   3s1/2  1/2  -1   3      -3.93336260        25388.471     1.000
                                                     -0.393     0.000

   3   3p3/2 -3/2  -2  14      -2.01633749        -3599.427    -1.000
   3   3p3/2 -1/2  -2   4      -2.01614182        -1209.532    -0.325
   3   3p1/2 -1/2   1   5      -2.07738195        -6312.596     0.325
   3   3p3/2  1/2  -2   3      -2.01594740         1190.322     0.342
   3   3p1/2  1/2   1   3      -2.07757696         6331.896    -0.341
   3   3p3/2  3/2  -2   3      -2.01575420         3599.335     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.893
                                      (S)             0.898
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000174

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471127     -2312159.448    -0.990
   4   1s1/2  1/2  -1   2    -430.20470666      2312159.543     0.990
                                                      0.095    -0.000

   4   2s1/2 -1/2  -1   7     -48.05035367      -209107.500    -0.998
   4   2s1/2  1/2  -1   3     -48.04979147       209110.622     0.998
                                                      3.122    -0.000

   4   2p3/2 -3/2  -2   9     -40.10491945       -35186.249    -0.998
   4   2p3/2 -1/2  -2   3     -40.10477237       -11735.689    -0.332
   4   2p1/2 -1/2   1   5     -40.73821944       -61876.478     0.331
   4   2p3/2  1/2  -2   3     -40.10462536        11722.000     0.333
   4   2p1/2  1/2   1   3     -40.73836321        61889.633    -0.332
   4   2p3/2  3/2  -2   3     -40.10447842        35186.776     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.49027631       -29940.751    -1.000
   4   3s1/2  1/2  -1   3      -4.48895473        29939.406     1.000
                                                     -1.345     0.000

   4   3p3/2 -3/2  -2  14      -2.38324695        -4284.619    -1.000
   4   3p3/2 -1/2  -2   4      -2.38281378        -1448.847    -0.318
   4   3p1/2 -1/2   1   5      -2.45910319        -7541.578     0.318
   4   3p3/2  1/2  -2   3      -2.38238550         1408.454     0.348
   4   3p1/2  1/2   1   3      -2.45953341         7582.274    -0.348
   4   3p3/2  3/2  -2   3      -2.38196194         4284.316     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.863
                                      (S)             1.872
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000154

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085339      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085472       345275.143     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831545       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831621        23350.208     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924671        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924696        -1182.316    -0.333
   5   2p1/2 -1/2   1   6      -4.01160028        -6010.473     0.333
   5   2p3/2  1/2  -2   3      -3.97924720         1182.361     0.333
   5   2p1/2  1/2   1   3      -4.01160003         6010.427    -0.333
   5   2p3/2  3/2  -2   2      -3.97924744         3547.015     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    -355.64714796     -1761353.782    -0.992
   6   1s1/2  1/2  -1   2    -355.64714581      1761353.792     0.992
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980994      -154128.737    -0.999
   6   2s1/2  1/2  -1   2     -38.15980404       154128.759     0.999
                                                      0.022    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244396       -25845.899    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244210        -8615.395    -0.333
   6   2p1/2 -1/2   1   5     -31.71542974       -45066.996     0.332
   6   2p3/2  1/2  -2   7     -31.29244024         8615.205     0.333
   6   2p1/2  1/2   1   2     -31.71543158        45067.183    -0.332
   6   2p3/2  3/2  -2   2     -31.29243839        25845.902     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107939       -21256.176    -1.000
   6   3s1/2  1/2  -1   3      -3.39105978        21256.191     1.000
                                                      0.015    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731332        -2974.432    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730630         -991.842    -0.333
   6   3p1/2 -1/2   1   5      -1.70555994        -5200.511     0.333
   6   3p3/2  1/2  -2   3      -1.65729929          991.115     0.334
   6   3p1/2  1/2   1   3      -1.70556692         5201.232    -0.333
   6   3p3/2  3/2  -2   3      -1.65729228         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.047
                                      (S)             0.047
  *********************************************************


          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   8    -392.05466008     -2023733.583    -0.991
   7   1s1/2  1/2  -1   2    -392.05465874      2023733.577     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01055845      -180158.312    -0.998
   7   2s1/2  1/2  -1   3     -43.01064962       180157.802     0.998
                                                     -0.510     0.000

   7   2p3/2 -3/2  -2   9     -35.61455817       -30276.017    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458185       -10090.837    -0.333
   7   2p1/2 -1/2   1   5     -36.13489469       -53014.357     0.332
   7   2p3/2  1/2  -2   3     -35.61460553        10093.146     0.333
   7   2p1/2  1/2   1   3     -36.13487152        53012.136    -0.332
   7   2p3/2  3/2  -2   2     -35.61462921        30275.930     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95330220       -25413.846    -1.000
   7   3s1/2  1/2  -1   3      -3.95353635        25414.023     1.000
                                                      0.177    -0.000

   7   3p3/2 -3/2  -2  14      -2.03448018        -3605.519    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455591        -1198.118    -0.337
   7   3p1/2 -1/2   1   5      -2.09619123        -6336.604     0.336
   7   3p3/2  1/2  -2   3      -2.03463184         1205.617     0.330
   7   3p1/2  1/2   1   3      -2.09611504         6329.062    -0.330
   7   3p3/2  3/2  -2   3      -2.03470795         3605.563     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.337
                                      (S)            -0.339
  *********************************************************


          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    -430.21956466     -2312162.271    -0.990
   8   1s1/2  1/2  -1   2    -430.21957076      2312162.066     0.990
                                                     -0.205     0.000

   8   2s1/2 -1/2  -1   7     -48.06340300      -209113.798    -0.998
   8   2s1/2  1/2  -1   3     -48.06466044       209106.797     0.998
                                                     -7.001     0.000

   8   2p3/2 -3/2  -2   9     -40.11822921       -35187.415    -0.998
   8   2p3/2 -1/2  -2   3     -40.11855720       -11713.690    -0.334
   8   2p1/2 -1/2   1   5     -40.75248140       -61898.262     0.333
   8   2p3/2  1/2  -2   3     -40.11888552        11744.263     0.331
   8   2p1/2  1/2   1   3     -40.75216034        61868.890    -0.330
   8   2p3/2  3/2  -2   3     -40.11921417        35186.233     0.998
                                                      0.018     0.000

   8   3s1/2 -1/2  -1  11      -4.50055199       -29951.676    -1.000
   8   3s1/2  1/2  -1   3      -4.50350012        29954.725     1.000
                                                      3.050    -0.000

   8   3p3/2 -3/2  -2  14      -2.39291025        -4287.629    -1.000
   8   3p3/2 -1/2  -2   4      -2.39384165        -1386.741    -0.366
   8   3p1/2 -1/2   1   5      -2.47163166        -7611.271     0.366
   8   3p3/2  1/2  -2   4      -2.39479600         1476.820     0.299
   8   3p1/2  1/2   1   4      -2.47067292         7520.503    -0.299
   8   3p3/2  3/2  -2   3      -2.39577509         4288.318     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.138
                                      (S)            -4.156
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000280


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324757838
                  INT       -0.0324757838     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000314671
                  INT       -0.0000314671     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007961
                  INT        0.0000007961     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240545169
                  INT       -0.0240545169     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000985758
                  INT       -0.0000985758     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000187349
                  INT       -0.0000187349     RAT   1.0000000000
 IT   3  charge   DNS        0.0010836733
                  INT        0.0010836733     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006397572
                  INT       -0.0006397572     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000123731
                  INT        0.0000123731     RAT   1.0000000000
 IT   4  charge   DNS        0.0152216992
                  INT        0.0152216992     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007067750
                  INT       -0.0007067750     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000021711
                  INT       -0.0000021711     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303461
                  INT       -0.0329303461     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000363688
                  INT       -0.0000363688     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000121
                  INT        0.0000000121     RAT   0.9999999996
 IT   6  charge   DNS       -0.0499936792
                  INT       -0.0499936792     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001602394
                  INT       -0.0001602394     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000034981
                  INT        0.0000034981     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436135822
                  INT       -0.0436135822     RAT   1.0000000000
 IT   7  spin     DNS        0.0000110241
                  INT        0.0000110241     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000135021
                  INT       -0.0000135021     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277650871
                  INT       -0.0277650871     RAT   1.0000000000
 IT   8  spin     DNS        0.0010786719
                  INT        0.0010786719     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000667120
                  INT       -0.0000667120     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000037734
 <SCF>:     TOTDOSEF    30.2884214445  TOTDOSEFX   30.2884214445

 <CHRDNS>:  TOTNOS       9.0000037734  DQ           0.0000037734
 <CHRDNS>:  TOTDOS      30.2884214445  TOTDOSX     30.2884214445


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000377 els.
 E_F CORRECTION     -0.00000012
 NEW FERMI ENERGY    0.69920481


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0002  -0.0001  -0.00000  0.00000    -0.32 s      0.00
  p    1.5605   1.5347    0.0027  -0.0002   0.00010 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0054   0.0002  -0.00027 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0012   0.0001  -0.00006  0.00000   -0.00
 sum   3.5359   2.9680    0.0095  -0.0000  -0.00023 -0.00000    -0.33 v+c   -0.33
 E_band         1.28631472 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.44 s      0.18
  p    2.6620   0.6619   -0.0041  -0.0001   0.00003 -0.00001    -0.01 ns    -0.00
  d   17.3148   2.6044   -0.1245  -0.0018   0.00588 -0.00007    -0.01 cor    0.17
  f    0.3788   0.0666    0.0011   0.0001  -0.00004  0.00000   -0.00
 sum  20.5213   3.8965   -0.1273  -0.0019   0.00586 -0.00008    -0.46 v+c   -0.29
 E_band         2.21885578 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0001  -0.0002  -0.00000  0.00000    -0.95 s      0.90
  p    2.4758   0.7278   -0.0022  -0.0003   0.00005 -0.00001    -0.00 ns    -0.00
  d   17.7893   3.5920   -0.0662  -0.0092   0.00223  0.00013     0.07 cor    0.89
  f    0.3654   0.0633    0.0011   0.0001  -0.00005  0.00000   -0.00
 sum  20.7911   4.9896   -0.0672  -0.0095   0.00223  0.00013    -0.89 v+c    0.00
 E_band         2.86839357 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.52 s      1.87
  p    2.4089   0.7692   -0.0013  -0.0004   0.00005 -0.00000    -0.00 ns    -0.01
  d   16.2500   4.5988    0.0476  -0.0185  -0.00417  0.00016     0.14 cor    1.86
  f    0.3523   0.0605    0.0011   0.0001  -0.00005  0.00000   -0.00
 sum  19.1712   6.0683    0.0475  -0.0190  -0.00416  0.00016    -1.39 v+c    0.48
 E_band         3.50216417 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0012   0.0001  -0.00000 -0.00000     0.24 s      0.01
  p    1.4920   1.5392    0.0029  -0.0001  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9190   0.3695   -0.0024  -0.0003   0.00020 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum   3.9889   3.0118    0.0013  -0.0004   0.00017  0.00000     0.24 v+c    0.25
 E_band         1.26495923 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0010  -0.0000  -0.00000  0.00000    -0.12 s      0.05
  p    2.0715   0.7246    0.0014  -0.0003  -0.00007  0.00000     0.00 ns    -0.00
  d   11.9301   2.5905    0.0449  -0.0004  -0.00206  0.00002     0.01 cor    0.05
  f    0.3698   0.0687   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  14.5882   3.9358    0.0470  -0.0008  -0.00210  0.00002    -0.10 v+c   -0.06
 E_band         2.16196857 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0010   0.0000  -0.00000 -0.00000     0.18 s     -0.34
  p    1.9746   0.7830    0.0017  -0.0002  -0.00007  0.00000     0.00 ns     0.00
  d   16.7908   3.5852    0.0818   0.0034  -0.00262 -0.00009    -0.04 cor   -0.34
  f    0.3550   0.0657   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.3395   5.0266    0.0842   0.0032  -0.00267 -0.00009     0.15 v+c   -0.19
 E_band         2.80457729 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0010   0.0004  -0.00000 -0.00000     2.39 s     -4.16
  p    1.9596   0.8148    0.0011   0.0004  -0.00006 -0.00000    -0.01 ns     0.02
  d   21.2779   4.6079    0.0993   0.0413   0.01384 -0.00058    -0.40 cor   -4.14
  f    0.3409   0.0627   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.8033   6.1069    0.1012   0.0420   0.01380 -0.00058     1.99 v+c   -2.15
 E_band         3.45569751 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2884   9.0000             0.0030           -0.00009
 E_band         4.88406481 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968040342259368     
 <SCF>:   QEL    21.896543626929379     
 <SCF>:   QEL    22.989640267944509     
 <SCF>:   QEL    24.068280201551318     
 <SCF>:   QEL    13.011771821215790     
 <SCF>:   QEL    21.935752372395598     
 <SCF>:   QEL    23.026558957065571     
 <SCF>:   QEL    24.106872905457870     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10687   0.10687   0.00000    2   0.00714  -0.00501

     total energy       -3090.30211418

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  2.8512D-06     B =  2.8778D-06
     rms-error for type  2:  V =  1.7561D-06     B =  5.1194D-06
     rms-error for type  3:  V =  3.2582D-06     B =  1.7106D-05
     rms-error for type  4:  V =  2.1286D-06     B =  3.2650D-05
     rms-error for type  5:  V =  4.9457D-06     B =  4.2907D-06
     rms-error for type  6:  V =  1.7478D-06     B =  4.2500D-06
     rms-error for type  7:  V =  2.2681D-06     B =  1.1488D-05
     rms-error for type  8:  V =  7.6595D-06     B =  5.0818D-05
     iter. 140     average:  V =  7.6595D-06     B =  5.0818D-05

     execution time for last iteration        13.733 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 140 ERR 0.766E-05 0.508E-04 EF  0.69920 -0.00000 D  30.288 M   0.0030  -0.0001
     ETOT      -3090.30211418    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133210     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689055
          Ti     2  22   2  p  3/2     -31.266055     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.031522     2     2    core     -
          V      3  23   2  s  1/2     -42.986889     2     4    core     -
          V      3  23   2  p  1/2     -36.111244
          V      3  23   2  p  3/2     -35.590952     6    10    core     -
          V      3  23   3  s  1/2      -3.933661     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016046     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204707     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050072     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738290
          Cr     4  24   2  p  3/2     -40.104698     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489616     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459314
          Cr     4  24   3  p  3/2      -2.382605     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647146     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715430
          Ti     6  22   2  p  3/2     -31.292441     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657303     6    18    core     -

          V      7  23   1  s  1/2    -392.054658     2     2    core     -
          V      7  23   2  s  1/2     -43.010604     2     4    core     -
          V      7  23   2  p  1/2     -36.134883
          V      7  23   2  p  3/2     -35.614593     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096153
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219565     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064031     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752320
          Cr     8  24   2  p  3/2     -40.118721     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502026     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471129
          Cr     8  24   3  p  3/2      -2.394343     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823338      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38822967       345271.654     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162397       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75161986        23337.709     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238579        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238418        -1181.489    -0.333
   1   2p1/2 -1/2   1   5      -3.99470630        -6005.287     0.333
   1   2p3/2  1/2  -2   2      -3.96238257         1181.193     0.333
   1   2p1/2  1/2   1   2      -3.99470792         6005.583    -0.333
   1   2p3/2  3/2  -2   2      -3.96238095         3544.024     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    -355.62256491     -1761355.430    -0.992
   2   1s1/2  1/2  -1   2    -355.62256391      1761355.434     0.992
                                                      0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.13322904      -154129.702    -0.999
   2   2s1/2  1/2  -1   2     -38.13319019       154129.909     0.999
                                                      0.208    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607032       -25846.417    -0.998
   2   2p3/2 -1/2  -2   4     -31.26605997        -8616.008    -0.333
   2   2p1/2 -1/2   1   5     -31.68904989       -45067.533     0.332
   2   2p3/2  1/2  -2   3     -31.26604963         8614.949     0.333
   2   2p1/2  1/2   1   3     -31.68906004        45068.556    -0.332
   2   2p3/2  3/2  -2   2     -31.26603929        25846.452     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37055395       -21222.683    -1.000
   2   3s1/2  1/2  -1   3      -3.37044162        21222.643     1.000
                                                     -0.040     0.000

   2   3p3/2 -3/2  -2  14      -1.63853162        -2966.699    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849472         -990.818    -0.331
   2   3p1/2 -1/2   1   5      -1.68656065        -5185.752     0.331
   2   3p3/2  1/2  -2   3      -1.63845788          986.991     0.335
   2   3p1/2  1/2   1   3      -1.68659756         5189.589    -0.335
   2   3p3/2  3/2  -2   3      -1.63842110         2966.688     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.171
                                      (S)             0.172
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000078

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152305     -2023733.288    -0.991
   3   1s1/2  1/2  -1   2    -392.03152130      2023733.319     0.991
                                                      0.031    -0.000

   3   2s1/2 -1/2  -1   7     -42.98700085      -180157.342    -0.998
   3   2s1/2  1/2  -1   3     -42.98677689       180158.572     0.998
                                                      1.229    -0.000

   3   2p3/2 -3/2  -2   9     -35.59104027       -30275.996    -0.998
   3   2p3/2 -1/2  -2   3     -35.59098141       -10094.904    -0.332
   3   2p1/2 -1/2   1   5     -36.11121548       -53010.717     0.331
   3   2p3/2  1/2  -2   3     -35.59092257        10089.166     0.333
   3   2p1/2  1/2   1   3     -36.11127310        53016.244    -0.332
   3   2p3/2  3/2  -2   3     -35.59086375        30276.204     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93395175       -25388.858    -1.000
   3   3s1/2  1/2  -1   3      -3.93336971        25388.475     1.000
                                                     -0.384     0.000

   3   3p3/2 -3/2  -2  14      -2.01633070        -3599.426    -1.000
   3   3p3/2 -1/2  -2   4      -2.01613967        -1209.299    -0.325
   3   3p1/2 -1/2   1   5      -2.07738427        -6312.830     0.325
   3   3p3/2  1/2  -2   3      -2.01594983         1190.542     0.341
   3   3p1/2  1/2   1   3      -2.07757468         6331.675    -0.341
   3   3p3/2  3/2  -2   3      -2.01576116         3599.336     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.872
                                      (S)             0.877
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000170

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20470891     -2312159.447    -0.990
   4   1s1/2  1/2  -1   2    -430.20470441      2312159.540     0.990
                                                      0.093    -0.000

   4   2s1/2 -1/2  -1   7     -48.05034670      -209107.531    -0.998
   4   2s1/2  1/2  -1   3     -48.04979684       209110.585     0.998
                                                      3.053    -0.000

   4   2p3/2 -3/2  -2   9     -40.10491363       -35186.254    -0.998
   4   2p3/2 -1/2  -2   3     -40.10476979       -11735.539    -0.332
   4   2p1/2 -1/2   1   5     -40.73822002       -61876.622     0.331
   4   2p3/2  1/2  -2   3     -40.10462601        11722.150     0.333
   4   2p1/2  1/2   1   3     -40.73836064        61889.487    -0.332
   4   2p3/2  3/2  -2   3     -40.10448229        35186.770     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.49026188       -29940.736    -1.000
   4   3s1/2  1/2  -1   3      -4.48896938        29939.420     1.000
                                                     -1.316     0.000

   4   3p3/2 -3/2  -2  14      -2.38323290        -4284.616    -1.000
   4   3p3/2 -1/2  -2   4      -2.38280938        -1448.381    -0.318
   4   3p1/2 -1/2   1   5      -2.45910781        -7542.047     0.318
   4   3p3/2  1/2  -2   3      -2.38239053         1408.878     0.348
   4   3p1/2  1/2   1   3      -2.45952856         7581.847    -0.347
   4   3p3/2  3/2  -2   3      -2.38197620         4284.319     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.822
                                      (S)             1.830
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000150

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085344      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085477       345275.143     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831560       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831637        23350.208     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924685        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924710        -1182.315    -0.333
   5   2p1/2 -1/2   1   6      -4.01160043        -6010.473     0.333
   5   2p3/2  1/2  -2   3      -3.97924735         1182.361     0.333
   5   2p1/2  1/2   1   3      -4.01160017         6010.426    -0.333
   5   2p3/2  3/2  -2   2      -3.97924760         3547.015     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    -355.64714716     -1761353.782    -0.992
   6   1s1/2  1/2  -1   2    -355.64714506      1761353.791     0.992
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980954      -154128.737    -0.999
   6   2s1/2  1/2  -1   2     -38.15980411       154128.756     0.999
                                                      0.019    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244353       -25845.899    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244181        -8615.389    -0.333
   6   2p1/2 -1/2   1   5     -31.71542958       -45067.002     0.332
   6   2p3/2  1/2  -2   7     -31.29244008         8615.212     0.333
   6   2p1/2  1/2   1   2     -31.71543129        45067.176    -0.332
   6   2p3/2  3/2  -2   2     -31.29243836        25845.902     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107879       -21256.176    -1.000
   6   3s1/2  1/2  -1   3      -3.39106063        21256.191     1.000
                                                      0.015    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731271        -2974.432    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730618         -991.817    -0.333
   6   3p1/2 -1/2   1   5      -1.70556031        -5200.537     0.333
   6   3p3/2  1/2  -2   3      -1.65729966          991.140     0.334
   6   3p1/2  1/2   1   3      -1.70556680         5201.207    -0.333
   6   3p3/2  3/2  -2   3      -1.65729313         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.044
                                      (S)             0.044
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000040

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465907     -2023733.582    -0.991
   7   1s1/2  1/2  -1   2    -392.05465777      2023733.576     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01055903      -180158.306    -0.998
   7   2s1/2  1/2  -1   3     -43.01064853       180157.805     0.998
                                                     -0.501     0.000

   7   2p3/2 -3/2  -2   9     -35.61455848       -30276.016    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458173       -10090.858    -0.333
   7   2p1/2 -1/2   1   5     -36.13489414       -53014.336     0.332
   7   2p3/2  1/2  -2   3     -35.61460498        10093.125     0.333
   7   2p1/2  1/2   1   3     -36.13487139        53012.155    -0.332
   7   2p3/2  3/2  -2   2     -35.61462823        30275.931     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95330446       -25413.848    -1.000
   7   3s1/2  1/2  -1   3      -3.95353434        25414.021     1.000
                                                      0.173    -0.000

   7   3p3/2 -3/2  -2  14      -2.03448237        -3605.519    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455673        -1198.185    -0.336
   7   3p1/2 -1/2   1   5      -2.09619066        -6336.536     0.336
   7   3p3/2  1/2  -2   3      -2.03463128         1205.548     0.330
   7   3p1/2  1/2   1   3      -2.09611585         6329.131    -0.330
   7   3p3/2  3/2  -2   3      -2.03470600         3605.562     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.331
                                      (S)            -0.333
  *********************************************************


          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    -430.21956237     -2312162.265    -0.990
   8   1s1/2  1/2  -1   2    -430.21956830      2312162.066     0.990
                                                     -0.199     0.000

   8   2s1/2 -1/2  -1   7     -48.06342000      -209113.696    -0.998
   8   2s1/2  1/2  -1   3     -48.06464235       209106.891     0.998
                                                     -6.806     0.000

   8   2p3/2 -3/2  -2   9     -40.11824220       -35187.398    -0.998
   8   2p3/2 -1/2  -2   3     -40.11856105       -11714.114    -0.334
   8   2p1/2 -1/2   1   5     -40.75247613       -61897.853     0.333
   8   2p3/2  1/2  -2   3     -40.11888020        11743.834     0.331
   8   2p1/2  1/2   1   3     -40.75216404        61869.300    -0.330
   8   2p3/2  3/2  -2   3     -40.11919968        35186.249     0.998
                                                      0.017     0.000

   8   3s1/2 -1/2  -1  11      -4.50059353       -29951.719    -1.000
   8   3s1/2  1/2  -1   3      -4.50345943        29954.683     1.000
                                                      2.964    -0.000

   8   3p3/2 -3/2  -2  14      -2.39295058        -4287.638    -1.000
   8   3p3/2 -1/2  -2   4      -2.39385664        -1387.863    -0.365
   8   3p1/2 -1/2   1   5      -2.47161739        -7610.139     0.365
   8   3p3/2  1/2  -2   4      -2.39478441         1475.427     0.300
   8   3p1/2  1/2   1   4      -2.47068535         7521.905    -0.300
   8   3p3/2  3/2  -2   3      -2.39573554         4288.309     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.023
                                      (S)            -4.041
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000272


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324758087
                  INT       -0.0324758087     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000305537
                  INT       -0.0000305537     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007741
                  INT        0.0000007741     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240542118
                  INT       -0.0240542118     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000958824
                  INT       -0.0000958824     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000181929
                  INT       -0.0000181929     RAT   1.0000000000
 IT   3  charge   DNS        0.0010837658
                  INT        0.0010837658     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006230651
                  INT       -0.0006230651     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000120929
                  INT        0.0000120929     RAT   1.0000000000
 IT   4  charge   DNS        0.0152218601
                  INT        0.0152218601     RAT   1.0000000000
 IT   4  spin     DNS       -0.0006882104
                  INT       -0.0006882104     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000021341
                  INT       -0.0000021341     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303369
                  INT       -0.0329303369     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000353611
                  INT       -0.0000353611     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000142
                  INT        0.0000000142     RAT   0.9999999999
 IT   6  charge   DNS       -0.0499936796
                  INT       -0.0499936796     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001556502
                  INT       -0.0001556502     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000034300
                  INT        0.0000034300     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436136945
                  INT       -0.0436136945     RAT   1.0000000000
 IT   7  spin     DNS        0.0000118410
                  INT        0.0000118410     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000131570
                  INT       -0.0000131570     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277656874
                  INT       -0.0277656874     RAT   1.0000000000
 IT   8  spin     DNS        0.0010502197
                  INT        0.0010502197     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000648865
                  INT       -0.0000648865     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000026833
 <SCF>:     TOTDOSEF    30.2884186802  TOTDOSEFX   30.2884186802

 <CHRDNS>:  TOTNOS       9.0000026833  DQ           0.0000026833
 <CHRDNS>:  TOTDOS      30.2884186802  TOTDOSX     30.2884186802


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000268 els.
 E_F CORRECTION     -0.00000009
 NEW FERMI ENERGY    0.69920472


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0002  -0.0001  -0.00000  0.00000    -0.32 s      0.00
  p    1.5605   1.5347    0.0026  -0.0002   0.00010 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0053   0.0002  -0.00026 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0011   0.0001  -0.00006  0.00000   -0.00
 sum   3.5359   2.9680    0.0093  -0.0000  -0.00023 -0.00000    -0.32 v+c   -0.32
 E_band         1.28631439 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.43 s      0.17
  p    2.6620   0.6619   -0.0039  -0.0001   0.00003 -0.00001    -0.01 ns    -0.00
  d   17.3148   2.6044   -0.1212  -0.0018   0.00572 -0.00007    -0.01 cor    0.17
  f    0.3788   0.0666    0.0011   0.0001  -0.00004  0.00000   -0.00
 sum  20.5213   3.8965   -0.1240  -0.0019   0.00570 -0.00007    -0.45 v+c   -0.28
 E_band         2.21885558 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0001  -0.0002  -0.00000  0.00000    -0.93 s      0.88
  p    2.4758   0.7278   -0.0021  -0.0002   0.00005 -0.00001    -0.00 ns    -0.00
  d   17.7892   3.5920   -0.0644  -0.0089   0.00215  0.00013     0.07 cor    0.87
  f    0.3654   0.0633    0.0011   0.0001  -0.00005  0.00000   -0.00
 sum  20.7910   4.9896   -0.0653  -0.0092   0.00215  0.00012    -0.87 v+c    0.00
 E_band         2.86839321 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.49 s      1.83
  p    2.4089   0.7692   -0.0013  -0.0004   0.00005 -0.00000    -0.00 ns    -0.01
  d   16.2500   4.5988    0.0466  -0.0181  -0.00409  0.00016     0.13 cor    1.82
  f    0.3523   0.0605    0.0010   0.0001  -0.00004  0.00000   -0.00
 sum  19.1712   6.0683    0.0466  -0.0186  -0.00408  0.00016    -1.35 v+c    0.47
 E_band         3.50216400 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0011   0.0001  -0.00000 -0.00000     0.23 s      0.01
  p    1.4920   1.5392    0.0028  -0.0001  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9190   0.3695   -0.0023  -0.0003   0.00020 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum   3.9889   3.0118    0.0013  -0.0004   0.00017  0.00000     0.24 v+c    0.24
 E_band         1.26495898 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0010  -0.0000  -0.00000  0.00000    -0.11 s      0.04
  p    2.0715   0.7246    0.0014  -0.0003  -0.00006  0.00000     0.00 ns    -0.00
  d   11.9301   2.5905    0.0439  -0.0004  -0.00201  0.00002     0.01 cor    0.04
  f    0.3698   0.0687   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  14.5882   3.9358    0.0459  -0.0008  -0.00205  0.00002    -0.10 v+c   -0.05
 E_band         2.16196828 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0010   0.0000  -0.00000 -0.00000     0.18 s     -0.33
  p    1.9746   0.7830    0.0017  -0.0002  -0.00006  0.00000     0.00 ns     0.00
  d   16.7908   3.5852    0.0798   0.0034  -0.00255 -0.00009    -0.04 cor   -0.33
  f    0.3550   0.0657   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.3395   5.0266    0.0822   0.0032  -0.00260 -0.00009     0.15 v+c   -0.19
 E_band         2.80457677 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0010   0.0004  -0.00000 -0.00000     2.32 s     -4.04
  p    1.9595   0.8148    0.0011   0.0004  -0.00005 -0.00000    -0.01 ns     0.02
  d   21.2781   4.6079    0.0967   0.0401   0.01345 -0.00056    -0.38 cor   -4.02
  f    0.3409   0.0627   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.8034   6.1069    0.0986   0.0408   0.01341 -0.00057     1.93 v+c   -2.09
 E_band         3.45569826 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2884   9.0000             0.0029           -0.00009
 E_band         4.88406442 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968040142909796     
 <SCF>:   QEL    21.896543501032507     
 <SCF>:   QEL    22.989640282459497     
 <SCF>:   QEL    24.068280301487526     
 <SCF>:   QEL    13.011771840980000     
 <SCF>:   QEL    21.935752419718650     
 <SCF>:   QEL    23.026558907500718     
 <SCF>:   QEL    24.106873165101348     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00715   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00715   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00715   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656  -0.00000    2   0.00715  -0.00501
       8   721  24  24.10687   0.10687  -0.00000    2   0.00715  -0.00501

     total energy       -3090.30211418

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  3.5978D-06     B =  3.2840D-06
     rms-error for type  2:  V =  1.5133D-06     B =  6.7022D-06
     rms-error for type  3:  V =  4.1934D-06     B =  1.9308D-05
     rms-error for type  4:  V =  1.8497D-06     B =  3.3880D-05
     rms-error for type  5:  V =  6.8797D-06     B =  4.4960D-06
     rms-error for type  6:  V =  2.0726D-06     B =  3.9238D-06
     rms-error for type  7:  V =  2.4359D-06     B =  1.1543D-05
     rms-error for type  8:  V =  6.6606D-06     B =  4.8284D-05
     iter. 141     average:  V =  6.8797D-06     B =  4.8284D-05

     execution time for last iteration        13.717 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 141 ERR 0.688E-05 0.483E-04 EF  0.69920 -0.00000 D  30.288 M   0.0029  -0.0001
     ETOT      -3090.30211418    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388231     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689055
          Ti     2  22   2  p  3/2     -31.266055     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.031522     2     2    core     -
          V      3  23   2  s  1/2     -42.986889     2     4    core     -
          V      3  23   2  p  1/2     -36.111244
          V      3  23   2  p  3/2     -35.590952     6    10    core     -
          V      3  23   3  s  1/2      -3.933661     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016046     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204707     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050072     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738290
          Cr     4  24   2  p  3/2     -40.104698     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489616     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459314
          Cr     4  24   3  p  3/2      -2.382605     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647146     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715430
          Ti     6  22   2  p  3/2     -31.292441     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657303     6    18    core     -

          V      7  23   1  s  1/2    -392.054659     2     2    core     -
          V      7  23   2  s  1/2     -43.010604     2     4    core     -
          V      7  23   2  p  1/2     -36.134883
          V      7  23   2  p  3/2     -35.614593     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096153
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219566     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064031     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752320
          Cr     8  24   2  p  3/2     -40.118721     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502026     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471129
          Cr     8  24   3  p  3/2      -2.394343     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823326      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38822955       345271.654     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162391       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75161980        23337.709     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238573        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238412        -1181.489    -0.333
   1   2p1/2 -1/2   1   5      -3.99470624        -6005.287     0.333
   1   2p3/2  1/2  -2   2      -3.96238250         1181.193     0.333
   1   2p1/2  1/2   1   2      -3.99470786         6005.583    -0.333
   1   2p3/2  3/2  -2   2      -3.96238089         3544.024     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    -355.62256475     -1761355.430    -0.992
   2   1s1/2  1/2  -1   2    -355.62256375      1761355.434     0.992
                                                      0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.13322889      -154129.702    -0.999
   2   2s1/2  1/2  -1   2     -38.13319004       154129.909     0.999
                                                      0.208    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607017       -25846.417    -0.998
   2   2p3/2 -1/2  -2   4     -31.26605982        -8616.008    -0.333
   2   2p1/2 -1/2   1   5     -31.68904974       -45067.533     0.332
   2   2p3/2  1/2  -2   3     -31.26604948         8614.949     0.333
   2   2p1/2  1/2   1   3     -31.68905989        45068.556    -0.332
   2   2p3/2  3/2  -2   2     -31.26603914        25846.452     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37055388       -21222.683    -1.000
   2   3s1/2  1/2  -1   3      -3.37044156        21222.643     1.000
                                                     -0.040     0.000

   2   3p3/2 -3/2  -2  14      -1.63853155        -2966.699    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849466         -990.818    -0.331
   2   3p1/2 -1/2   1   5      -1.68656059        -5185.752     0.331
   2   3p3/2  1/2  -2   3      -1.63845782          986.991     0.335
   2   3p1/2  1/2   1   3      -1.68659750         5189.589    -0.335
   2   3p3/2  3/2  -2   3      -1.63842104         2966.688     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.171
                                      (S)             0.172
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000078

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152303     -2023733.288    -0.991
   3   1s1/2  1/2  -1   2    -392.03152127      2023733.319     0.991
                                                      0.031    -0.000

   3   2s1/2 -1/2  -1   7     -42.98700077      -180157.343    -0.998
   3   2s1/2  1/2  -1   3     -42.98677685       180158.572     0.998
                                                      1.229    -0.000

   3   2p3/2 -3/2  -2   9     -35.59104020       -30275.996    -0.998
   3   2p3/2 -1/2  -2   3     -35.59098135       -10094.904    -0.332
   3   2p1/2 -1/2   1   5     -36.11121542       -53010.717     0.331
   3   2p3/2  1/2  -2   3     -35.59092252        10089.166     0.333
   3   2p1/2  1/2   1   3     -36.11127303        53016.244    -0.332
   3   2p3/2  3/2  -2   3     -35.59086370        30276.204     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93395166       -25388.858    -1.000
   3   3s1/2  1/2  -1   3      -3.93336969        25388.475     1.000
                                                     -0.384     0.000

   3   3p3/2 -3/2  -2  14      -2.01633062        -3599.426    -1.000
   3   3p3/2 -1/2  -2   4      -2.01613961        -1209.298    -0.325
   3   3p1/2 -1/2   1   5      -2.07738423        -6312.831     0.325
   3   3p3/2  1/2  -2   3      -2.01594979         1190.543     0.341
   3   3p1/2  1/2   1   3      -2.07757462         6331.674    -0.341
   3   3p3/2  3/2  -2   3      -2.01576114         3599.336     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.872
                                      (S)             0.877
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000170

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20470904     -2312159.447    -0.990
   4   1s1/2  1/2  -1   2    -430.20470455      2312159.540     0.990
                                                      0.093    -0.000

   4   2s1/2 -1/2  -1   7     -48.05034634      -209107.533    -0.998
   4   2s1/2  1/2  -1   3     -48.04979717       209110.583     0.998
                                                      3.050    -0.000

   4   2p3/2 -3/2  -2   9     -40.10491337       -35186.255    -0.998
   4   2p3/2 -1/2  -2   3     -40.10476970       -11735.530    -0.332
   4   2p1/2 -1/2   1   5     -40.73822012       -61876.630     0.331
   4   2p3/2  1/2  -2   3     -40.10462610        11722.158     0.333
   4   2p1/2  1/2   1   3     -40.73836056        61889.479    -0.332
   4   2p3/2  3/2  -2   3     -40.10448256        35186.770     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.49026102       -29940.735    -1.000
   4   3s1/2  1/2  -1   3      -4.48897014        29939.421     1.000
                                                     -1.315     0.000

   4   3p3/2 -3/2  -2  14      -2.38323207        -4284.616    -1.000
   4   3p3/2 -1/2  -2   4      -2.38280908        -1448.355    -0.319
   4   3p1/2 -1/2   1   5      -2.45910802        -7542.073     0.318
   4   3p3/2  1/2  -2   3      -2.38239076         1408.901     0.348
   4   3p1/2  1/2   1   3      -2.45952824         7581.823    -0.347
   4   3p3/2  3/2  -2   3      -2.38197694         4284.319     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.819
                                      (S)             1.828
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000150

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085337      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085469       345275.143     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831550       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831627        23350.208     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924675        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924700        -1182.315    -0.333
   5   2p1/2 -1/2   1   6      -4.01160032        -6010.473     0.333
   5   2p3/2  1/2  -2   3      -3.97924725         1182.361     0.333
   5   2p1/2  1/2   1   3      -4.01160007         6010.426    -0.333
   5   2p3/2  3/2  -2   2      -3.97924750         3547.015     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    -355.64714723     -1761353.782    -0.992
   6   1s1/2  1/2  -1   2    -355.64714513      1761353.791     0.992
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980951      -154128.737    -0.999
   6   2s1/2  1/2  -1   2     -38.15980404       154128.757     0.999
                                                      0.020    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244351       -25845.899    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244177        -8615.389    -0.333
   6   2p1/2 -1/2   1   5     -31.71542954       -45067.002     0.332
   6   2p3/2  1/2  -2   7     -31.29244004         8615.211     0.333
   6   2p1/2  1/2   1   2     -31.71543126        45067.177    -0.332
   6   2p3/2  3/2  -2   2     -31.29243831        25845.902     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107877       -21256.176    -1.000
   6   3s1/2  1/2  -1   3      -3.39106050        21256.191     1.000
                                                      0.015    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731269        -2974.432    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730613         -991.819    -0.333
   6   3p1/2 -1/2   1   5      -1.70556022        -5200.535     0.333
   6   3p3/2  1/2  -2   3      -1.65729957          991.138     0.334
   6   3p1/2  1/2   1   3      -1.70556675         5201.208    -0.333
   6   3p3/2  3/2  -2   3      -1.65729301         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.044
                                      (S)             0.044
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000040

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465919     -2023733.582    -0.991
   7   1s1/2  1/2  -1   2    -392.05465789      2023733.576     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01055917      -180158.306    -0.998
   7   2s1/2  1/2  -1   3     -43.01064834       180157.807     0.998
                                                     -0.499     0.000

   7   2p3/2 -3/2  -2   9     -35.61455860       -30276.016    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458176       -10090.862    -0.333
   7   2p1/2 -1/2   1   5     -36.13489409       -53014.332     0.332
   7   2p3/2  1/2  -2   3     -35.61460493        10093.121     0.333
   7   2p1/2  1/2   1   3     -36.13487143        53012.159    -0.332
   7   2p3/2  3/2  -2   2     -35.61462809        30275.931     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95330482       -25413.848    -1.000
   7   3s1/2  1/2  -1   3      -3.95353385        25414.021     1.000
                                                      0.173    -0.000

   7   3p3/2 -3/2  -2  14      -2.03448273        -3605.519    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455682        -1198.199    -0.336
   7   3p1/2 -1/2   1   5      -2.09619046        -6336.523     0.336
   7   3p3/2  1/2  -2   3      -2.03463108         1205.534     0.330
   7   3p1/2  1/2   1   3      -2.09611593         6329.145    -0.330
   7   3p3/2  3/2  -2   3      -2.03470553         3605.562     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.330
                                      (S)            -0.332
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000045

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21956292     -2312162.266    -0.990
   8   1s1/2  1/2  -1   2    -430.21956885      2312162.067     0.990
                                                     -0.199     0.000

   8   2s1/2 -1/2  -1   7     -48.06342024      -209113.697    -0.998
   8   2s1/2  1/2  -1   3     -48.06464251       209106.892     0.998
                                                     -6.805     0.000

   8   2p3/2 -3/2  -2   9     -40.11824247       -35187.398    -0.998
   8   2p3/2 -1/2  -2   3     -40.11856129       -11714.115    -0.334
   8   2p1/2 -1/2   1   5     -40.75247637       -61897.852     0.333
   8   2p3/2  1/2  -2   3     -40.11888043        11743.833     0.331
   8   2p1/2  1/2   1   3     -40.75216429        61869.301    -0.330
   8   2p3/2  3/2  -2   3     -40.11919989        35186.249     0.998
                                                      0.017     0.000

   8   3s1/2 -1/2  -1  11      -4.50059355       -29951.719    -1.000
   8   3s1/2  1/2  -1   3      -4.50345929        29954.683     1.000
                                                      2.964    -0.000

   8   3p3/2 -3/2  -2  14      -2.39295060        -4287.638    -1.000
   8   3p3/2 -1/2  -2   4      -2.39385661        -1387.865    -0.365
   8   3p1/2 -1/2   1   5      -2.47161730        -7610.137     0.365
   8   3p3/2  1/2  -2   4      -2.39478433         1475.424     0.300
   8   3p1/2  1/2   1   4      -2.47068531         7521.908    -0.300
   8   3p3/2  3/2  -2   3      -2.39573539         4288.309     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.023
                                      (S)            -4.040
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000272


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324757826
                  INT       -0.0324757826     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000305533
                  INT       -0.0000305533     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007738
                  INT        0.0000007738     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240543575
                  INT       -0.0240543575     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000959026
                  INT       -0.0000959026     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000181915
                  INT       -0.0000181915     RAT   1.0000000000
 IT   3  charge   DNS        0.0010837308
                  INT        0.0010837308     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006228861
                  INT       -0.0006228861     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000120858
                  INT        0.0000120858     RAT   1.0000000000
 IT   4  charge   DNS        0.0152219532
                  INT        0.0152219532     RAT   1.0000000000
 IT   4  spin     DNS       -0.0006879212
                  INT       -0.0006879212     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000021267
                  INT       -0.0000021267     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303246
                  INT       -0.0329303246     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000353567
                  INT       -0.0000353567     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000134
                  INT        0.0000000134     RAT   1.0000000012
 IT   6  charge   DNS       -0.0499936428
                  INT       -0.0499936428     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001556541
                  INT       -0.0001556541     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000034249
                  INT        0.0000034249     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436136264
                  INT       -0.0436136264     RAT   1.0000000000
 IT   7  spin     DNS        0.0000115879
                  INT        0.0000115879     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000131434
                  INT       -0.0000131434     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277656177
                  INT       -0.0277656177     RAT   1.0000000000
 IT   8  spin     DNS        0.0010499129
                  INT        0.0010499129     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000648742
                  INT       -0.0000648742     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999988835
 <SCF>:     TOTDOSEF    30.2884586217  TOTDOSEFX   30.2884586217

 <CHRDNS>:  TOTNOS       8.9999988835  DQ          -0.0000011165
 <CHRDNS>:  TOTDOS      30.2884586217  TOTDOSX     30.2884586217


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000112 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69920476


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0002  -0.0001  -0.00000  0.00000    -0.32 s      0.00
  p    1.5605   1.5347    0.0026  -0.0002   0.00010 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0053   0.0002  -0.00026 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0011   0.0001  -0.00006  0.00000   -0.00
 sum   3.5359   2.9680    0.0093  -0.0000  -0.00023 -0.00000    -0.32 v+c   -0.32
 E_band         1.28631452 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.43 s      0.17
  p    2.6620   0.6619   -0.0039  -0.0001   0.00003 -0.00001    -0.01 ns    -0.00
  d   17.3148   2.6044   -0.1212  -0.0018   0.00572 -0.00007    -0.01 cor    0.17
  f    0.3788   0.0666    0.0011   0.0001  -0.00004  0.00000   -0.00
 sum  20.5213   3.8965   -0.1239  -0.0019   0.00570 -0.00007    -0.45 v+c   -0.28
 E_band         2.21885580 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0001  -0.0002  -0.00000  0.00000    -0.93 s      0.88
  p    2.4759   0.7278   -0.0021  -0.0002   0.00005 -0.00001    -0.00 ns    -0.00
  d   17.7893   3.5920   -0.0644  -0.0089   0.00215  0.00013     0.07 cor    0.87
  f    0.3654   0.0633    0.0011   0.0001  -0.00005  0.00000   -0.00
 sum  20.7911   4.9896   -0.0653  -0.0092   0.00215  0.00012    -0.87 v+c    0.00
 E_band         2.86839342 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.48 s      1.83
  p    2.4089   0.7692   -0.0013  -0.0004   0.00005 -0.00000    -0.00 ns    -0.01
  d   16.2500   4.5988    0.0466  -0.0180  -0.00408  0.00016     0.13 cor    1.82
  f    0.3523   0.0605    0.0010   0.0001  -0.00004  0.00000   -0.00
 sum  19.1713   6.0683    0.0465  -0.0186  -0.00408  0.00016    -1.35 v+c    0.47
 E_band         3.50216442 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0011   0.0001  -0.00000 -0.00000     0.23 s      0.01
  p    1.4920   1.5392    0.0028  -0.0001  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9190   0.3695   -0.0023  -0.0003   0.00020 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum   3.9889   3.0118    0.0013  -0.0004   0.00017  0.00000     0.24 v+c    0.24
 E_band         1.26495907 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0010  -0.0000  -0.00000  0.00000    -0.11 s      0.04
  p    2.0715   0.7246    0.0014  -0.0003  -0.00006  0.00000     0.00 ns    -0.00
  d   11.9301   2.5905    0.0438  -0.0004  -0.00200  0.00002     0.01 cor    0.04
  f    0.3698   0.0687   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  14.5882   3.9358    0.0459  -0.0008  -0.00205  0.00002    -0.10 v+c   -0.06
 E_band         2.16196838 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0010   0.0000  -0.00000 -0.00000     0.18 s     -0.33
  p    1.9746   0.7830    0.0016  -0.0002  -0.00006  0.00000     0.00 ns     0.00
  d   16.7908   3.5852    0.0798   0.0034  -0.00255 -0.00009    -0.04 cor   -0.33
  f    0.3550   0.0657   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.3395   5.0266    0.0821   0.0031  -0.00260 -0.00009     0.14 v+c   -0.19
 E_band         2.80457689 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0010   0.0004  -0.00000 -0.00000     2.32 s     -4.04
  p    1.9596   0.8148    0.0011   0.0004  -0.00005 -0.00000    -0.01 ns     0.02
  d   21.2781   4.6079    0.0967   0.0401   0.01345 -0.00056    -0.38 cor   -4.02
  f    0.3409   0.0627   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  23.8034   6.1069    0.0985   0.0408   0.01341 -0.00057     1.93 v+c   -2.09
 E_band         3.45569799 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2885   9.0000             0.0029           -0.00009
 E_band         4.88406467 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968040269580069     
 <SCF>:   QEL    21.896543691896689     
 <SCF>:   QEL    22.989640380320857     
 <SCF>:   QEL    24.068280703993093     
 <SCF>:   QEL    13.011771771833484     
 <SCF>:   QEL    21.935752411798049     
 <SCF>:   QEL    23.026558880591260     
 <SCF>:   QEL    24.106872368303197     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10687   0.10687   0.00000    2   0.00714  -0.00501

     total energy       -3090.30211418

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  3.9712D-06     B =  3.2016D-06
     rms-error for type  2:  V =  1.4254D-06     B =  6.5697D-06
     rms-error for type  3:  V =  3.2216D-06     B =  1.9387D-05
     rms-error for type  4:  V =  2.2053D-06     B =  3.3501D-05
     rms-error for type  5:  V =  7.3104D-06     B =  4.4641D-06
     rms-error for type  6:  V =  2.7626D-06     B =  3.9079D-06
     rms-error for type  7:  V =  1.3956D-06     B =  1.1011D-05
     rms-error for type  8:  V =  2.4602D-06     B =  4.8399D-05
     iter. 142     average:  V =  7.3104D-06     B =  4.8399D-05

     execution time for last iteration        13.563 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 142 ERR 0.731E-05 0.484E-04 EF  0.69920  0.00000 D  30.288 M   0.0029  -0.0001
     ETOT      -3090.30211418    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622567     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133211     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689056
          Ti     2  22   2  p  3/2     -31.266056     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.031525     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590953     6    10    core     -
          V      3  23   3  s  1/2      -3.933661     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016046     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204712     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050074     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738292
          Cr     4  24   2  p  3/2     -40.104700     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489616     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459314
          Cr     4  24   3  p  3/2      -2.382605     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647147     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292441     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657303     6    18    core     -

          V      7  23   1  s  1/2    -392.054660     2     2    core     -
          V      7  23   2  s  1/2     -43.010604     2     4    core     -
          V      7  23   2  p  1/2     -36.134883
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096153
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219570     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064033     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752322
          Cr     8  24   2  p  3/2     -40.118723     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502026     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471129
          Cr     8  24   3  p  3/2      -2.394343     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823353      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38822985       345271.655     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162382       -23337.711    -1.000
   1   2s1/2  1/2  -1   2      -6.75161974        23337.709     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238566        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238406        -1181.488    -0.333
   1   2p1/2 -1/2   1   5      -3.99470619        -6005.288     0.333
   1   2p3/2  1/2  -2   2      -3.96238245         1181.194     0.333
   1   2p1/2  1/2   1   2      -3.99470780         6005.582    -0.333
   1   2p3/2  3/2  -2   2      -3.96238085         3544.024     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    -355.62256768     -1761355.432    -0.992
   2   1s1/2  1/2  -1   2    -355.62256669      1761355.436     0.992
                                                      0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.13322981      -154129.706    -0.999
   2   2s1/2  1/2  -1   2     -38.13319122       154129.912     0.999
                                                      0.206    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607132       -25846.418    -0.998
   2   2p3/2 -1/2  -2   4     -31.26606104        -8616.004    -0.333
   2   2p1/2 -1/2   1   5     -31.68905105       -45067.538     0.332
   2   2p3/2  1/2  -2   3     -31.26605077         8614.953     0.333
   2   2p1/2  1/2   1   3     -31.68906112        45068.554    -0.332
   2   2p3/2  3/2  -2   2     -31.26604050        25846.453     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37055347       -21222.683    -1.000
   2   3s1/2  1/2  -1   3      -3.37044190        21222.644     1.000
                                                     -0.040     0.000

   2   3p3/2 -3/2  -2  14      -1.63853114        -2966.699    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849450         -990.805    -0.331
   2   3p1/2 -1/2   1   5      -1.68656068        -5185.765     0.331
   2   3p3/2  1/2  -2   3      -1.63845791          987.003     0.335
   2   3p1/2  1/2   1   3      -1.68659734         5189.577    -0.335
   2   3p3/2  3/2  -2   3      -1.63842137         2966.689     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.170
                                      (S)             0.171
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000078

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152619     -2023733.291    -0.991
   3   1s1/2  1/2  -1   2    -392.03152445      2023733.322     0.991
                                                      0.031    -0.000

   3   2s1/2 -1/2  -1   7     -42.98700129      -180157.350    -0.998
   3   2s1/2  1/2  -1   3     -42.98677873       180158.572     0.998
                                                      1.222    -0.000

   3   2p3/2 -3/2  -2   9     -35.59104108       -30275.998    -0.998
   3   2p3/2 -1/2  -2   3     -35.59098259       -10094.886    -0.332
   3   2p1/2 -1/2   1   5     -36.11121704       -53010.736     0.331
   3   2p3/2  1/2  -2   3     -35.59092412        10089.184     0.333
   3   2p1/2  1/2   1   3     -36.11127430        53016.229    -0.332
   3   2p3/2  3/2  -2   3     -35.59086566        30276.205     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93394988       -25388.858    -1.000
   3   3s1/2  1/2  -1   3      -3.93337147        25388.477     1.000
                                                     -0.381     0.000

   3   3p3/2 -3/2  -2  14      -2.01632887        -3599.426    -1.000
   3   3p3/2 -1/2  -2   4      -2.01613904        -1209.239    -0.325
   3   3p1/2 -1/2   1   5      -2.07738480        -6312.890     0.325
   3   3p3/2  1/2  -2   3      -2.01595038         1190.599     0.341
   3   3p1/2  1/2   1   3      -2.07757402         6331.618    -0.341
   3   3p3/2  3/2  -2   3      -2.01576287         3599.336     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.867
                                      (S)             0.872
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000169

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471381     -2312159.452    -0.990
   4   1s1/2  1/2  -1   2    -430.20470934      2312159.544     0.990
                                                      0.092    -0.000

   4   2s1/2 -1/2  -1   7     -48.05034644      -209107.549    -0.998
   4   2s1/2  1/2  -1   3     -48.04980079       209110.579     0.998
                                                      3.030    -0.000

   4   2p3/2 -3/2  -2   9     -40.10491418       -35186.258    -0.998
   4   2p3/2 -1/2  -2   3     -40.10477143       -11735.488    -0.332
   4   2p1/2 -1/2   1   5     -40.73822279       -61876.674     0.331
   4   2p3/2  1/2  -2   3     -40.10462876        11722.201     0.333
   4   2p1/2  1/2   1   3     -40.73836233        61889.441    -0.332
   4   2p3/2  3/2  -2   3     -40.10448614        35186.769     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.49025689       -29940.733    -1.000
   4   3s1/2  1/2  -1   3      -4.48897430        29939.427     1.000
                                                     -1.306     0.000

   4   3p3/2 -3/2  -2  14      -2.38322805        -4284.615    -1.000
   4   3p3/2 -1/2  -2   4      -2.38280782        -1448.222    -0.319
   4   3p1/2 -1/2   1   5      -2.45910933        -7542.207     0.318
   4   3p3/2  1/2  -2   3      -2.38239217         1409.022     0.348
   4   3p1/2  1/2   1   3      -2.45952686         7581.702    -0.347
   4   3p3/2  3/2  -2   3      -2.38198098         4284.321     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.808
                                      (S)             1.816
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000149

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085326      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085458       345275.143     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831539       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831616        23350.208     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924665        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924689        -1182.315    -0.333
   5   2p1/2 -1/2   1   6      -4.01160022        -6010.473     0.333
   5   2p3/2  1/2  -2   3      -3.97924714         1182.361     0.333
   5   2p1/2  1/2   1   3      -4.01159997         6010.427    -0.333
   5   2p3/2  3/2  -2   2      -3.97924739         3547.015     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    -355.64714839     -1761353.783    -0.992
   6   1s1/2  1/2  -1   2    -355.64714630      1761353.792     0.992
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980978      -154128.739    -0.999
   6   2s1/2  1/2  -1   2     -38.15980437       154128.758     0.999
                                                      0.019    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244387       -25845.899    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244215        -8615.388    -0.333
   6   2p1/2 -1/2   1   5     -31.71542994       -45067.003     0.332
   6   2p3/2  1/2  -2   7     -31.29244044         8615.212     0.333
   6   2p1/2  1/2   1   2     -31.71543164        45067.177    -0.332
   6   2p3/2  3/2  -2   2     -31.29243872        25845.902     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107862       -21256.176    -1.000
   6   3s1/2  1/2  -1   3      -3.39106053        21256.191     1.000
                                                      0.015    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731254        -2974.432    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730604         -991.815    -0.333
   6   3p1/2 -1/2   1   5      -1.70556020        -5200.538     0.333
   6   3p3/2  1/2  -2   3      -1.65729955          991.142     0.334
   6   3p1/2  1/2   1   3      -1.70556666         5201.205    -0.333
   6   3p3/2  3/2  -2   3      -1.65729305         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.044
                                      (S)             0.044
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000040

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466070     -2023733.583    -0.991
   7   1s1/2  1/2  -1   2    -392.05465940      2023733.578     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01055994      -180158.306    -0.998
   7   2s1/2  1/2  -1   3     -43.01064848       180157.810     0.998
                                                     -0.496     0.000

   7   2p3/2 -3/2  -2   9     -35.61455941       -30276.016    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458241       -10090.870    -0.333
   7   2p1/2 -1/2   1   5     -36.13489459       -53014.325     0.332
   7   2p3/2  1/2  -2   3     -35.61460541        10093.113     0.333
   7   2p1/2  1/2   1   3     -36.13487208        53012.168    -0.332
   7   2p3/2  3/2  -2   2     -35.61462842        30275.932     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95330558       -25413.849    -1.000
   7   3s1/2  1/2  -1   3      -3.95353301        25414.020     1.000
                                                      0.172    -0.000

   7   3p3/2 -3/2  -2  14      -2.03448347        -3605.519    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455704        -1198.224    -0.336
   7   3p1/2 -1/2   1   5      -2.09619016        -6336.497     0.336
   7   3p3/2  1/2  -2   3      -2.03463079         1205.508     0.330
   7   3p1/2  1/2   1   3      -2.09611615         6329.171    -0.330
   7   3p3/2  3/2  -2   3      -2.03470471         3605.562     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.328
                                      (S)            -0.329
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000044

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21956739     -2312162.269    -0.990
   8   1s1/2  1/2  -1   2    -430.21957328      2312162.072     0.990
                                                     -0.198     0.000

   8   2s1/2 -1/2  -1   7     -48.06342603      -209113.680    -0.998
   8   2s1/2  1/2  -1   3     -48.06464005       209106.920     0.998
                                                     -6.759     0.000

   8   2p3/2 -3/2  -2   9     -40.11824768       -35187.396    -0.998
   8   2p3/2 -1/2  -2   3     -40.11856436       -11714.216    -0.334
   8   2p1/2 -1/2   1   5     -40.75247731       -61897.759     0.333
   8   2p3/2  1/2  -2   3     -40.11888134        11743.733     0.331
   8   2p1/2  1/2   1   3     -40.75216735        61869.400    -0.330
   8   2p3/2  3/2  -2   3     -40.11919863        35186.254     0.998
                                                      0.017     0.000

   8   3s1/2 -1/2  -1  11      -4.50060329       -29951.730    -1.000
   8   3s1/2  1/2  -1   3      -4.50344965        29954.674     1.000
                                                      2.944    -0.000

   8   3p3/2 -3/2  -2  14      -2.39296008        -4287.641    -1.000
   8   3p3/2 -1/2  -2   4      -2.39386010        -1388.131    -0.365
   8   3p1/2 -1/2   1   5      -2.47161391        -7609.870     0.364
   8   3p3/2  1/2  -2   4      -2.39478156         1475.097     0.301
   8   3p1/2  1/2   1   4      -2.47068822         7522.238    -0.300
   8   3p3/2  3/2  -2   3      -2.39572604         4288.307     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -3.996
                                      (S)            -4.013
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000270


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324757902
                  INT       -0.0324757902     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000303410
                  INT       -0.0000303410     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007685
                  INT        0.0000007685     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240542977
                  INT       -0.0240542977     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000952656
                  INT       -0.0000952656     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000180659
                  INT       -0.0000180659     RAT   1.0000000000
 IT   3  charge   DNS        0.0010837426
                  INT        0.0010837426     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006187837
                  INT       -0.0006187837     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000120111
                  INT        0.0000120111     RAT   1.0000000000
 IT   4  charge   DNS        0.0152219913
                  INT        0.0152219913     RAT   1.0000000000
 IT   4  spin     DNS       -0.0006833228
                  INT       -0.0006833228     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000021128
                  INT       -0.0000021128     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303241
                  INT       -0.0329303241     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000351172
                  INT       -0.0000351172     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000134
                  INT        0.0000000134     RAT   1.0000000025
 IT   6  charge   DNS       -0.0499936402
                  INT       -0.0499936402     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001545872
                  INT       -0.0001545872     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000034040
                  INT        0.0000034040     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436136514
                  INT       -0.0436136514     RAT   1.0000000000
 IT   7  spin     DNS        0.0000115673
                  INT        0.0000115673     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000130534
                  INT       -0.0000130534     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277657571
                  INT       -0.0277657571     RAT   1.0000000000
 IT   8  spin     DNS        0.0010429486
                  INT        0.0010429486     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000644370
                  INT       -0.0000644370     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999984585
 <SCF>:     TOTDOSEF    30.2884552464  TOTDOSEFX   30.2884552464

 <CHRDNS>:  TOTNOS       8.9999984585  DQ          -0.0000015415
 <CHRDNS>:  TOTDOS      30.2884552464  TOTDOSX     30.2884552464


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000154 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.69920481


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0002  -0.0001  -0.00000  0.00000    -0.31 s      0.00
  p    1.5605   1.5347    0.0026  -0.0002   0.00009 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0052   0.0002  -0.00026 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0011   0.0001  -0.00006  0.00000   -0.00
 sum   3.5359   2.9680    0.0092  -0.0000  -0.00022 -0.00000    -0.32 v+c   -0.32
 E_band         1.28631464 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.43 s      0.17
  p    2.6620   0.6619   -0.0039  -0.0001   0.00003 -0.00001    -0.01 ns    -0.00
  d   17.3148   2.6044   -0.1204  -0.0018   0.00568 -0.00007    -0.01 cor    0.17
  f    0.3788   0.0666    0.0011   0.0001  -0.00004  0.00000   -0.00
 sum  20.5213   3.8965   -0.1231  -0.0018   0.00566 -0.00007    -0.45 v+c   -0.28
 E_band         2.21885592 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0001  -0.0002  -0.00000  0.00000    -0.92 s      0.87
  p    2.4759   0.7278   -0.0021  -0.0002   0.00005 -0.00001    -0.00 ns    -0.00
  d   17.7893   3.5920   -0.0639  -0.0089   0.00214  0.00013     0.07 cor    0.87
  f    0.3654   0.0633    0.0011   0.0001  -0.00004  0.00000   -0.00
 sum  20.7911   4.9896   -0.0648  -0.0092   0.00214  0.00012    -0.86 v+c    0.00
 E_band         2.86839354 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0002  -0.0003  -0.00000  0.00000    -1.47 s      1.82
  p    2.4089   0.7692   -0.0013  -0.0004   0.00005 -0.00000    -0.00 ns    -0.01
  d   16.2500   4.5988    0.0463  -0.0179  -0.00406  0.00016     0.13 cor    1.81
  f    0.3523   0.0605    0.0010   0.0001  -0.00004  0.00000   -0.00
 sum  19.1712   6.0683    0.0462  -0.0185  -0.00405  0.00015    -1.34 v+c    0.47
 E_band         3.50216467 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0011   0.0001  -0.00000 -0.00000     0.23 s      0.01
  p    1.4920   1.5392    0.0028  -0.0001  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9190   0.3695   -0.0023  -0.0003   0.00020 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0004  -0.0001   0.00002 -0.00000    0.00
 sum   3.9889   3.0118    0.0013  -0.0004   0.00017  0.00000     0.24 v+c    0.24
 E_band         1.26495920 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0010  -0.0000  -0.00000  0.00000    -0.11 s      0.04
  p    2.0715   0.7246    0.0014  -0.0002  -0.00006  0.00000     0.00 ns    -0.00
  d   11.9301   2.5905    0.0436  -0.0004  -0.00199  0.00002     0.01 cor    0.04
  f    0.3698   0.0687   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  14.5882   3.9358    0.0456  -0.0008  -0.00204  0.00002    -0.10 v+c   -0.05
 E_band         2.16196852 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0010   0.0000  -0.00000 -0.00000     0.18 s     -0.33
  p    1.9746   0.7830    0.0016  -0.0002  -0.00006  0.00000     0.00 ns     0.00
  d   16.7908   3.5852    0.0792   0.0034  -0.00253 -0.00009    -0.04 cor   -0.33
  f    0.3550   0.0657   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.3395   5.0266    0.0816   0.0031  -0.00258 -0.00009     0.14 v+c   -0.18
 E_band         2.80457706 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0010   0.0004  -0.00000 -0.00000     2.31 s     -4.01
  p    1.9596   0.8148    0.0011   0.0004  -0.00005 -0.00000    -0.01 ns     0.02
  d   21.2781   4.6079    0.0961   0.0398   0.01336 -0.00056    -0.38 cor   -4.00
  f    0.3409   0.0627   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  23.8034   6.1069    0.0979   0.0405   0.01332 -0.00056     1.92 v+c   -2.08
 E_band         3.45569863 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2885   9.0000             0.0028           -0.00009
 E_band         4.88406509 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968040256624203     
 <SCF>:   QEL    21.896543561103176     
 <SCF>:   QEL    22.989640219313195     
 <SCF>:   QEL    24.068280634848723     
 <SCF>:   QEL    13.011771723157347     
 <SCF>:   QEL    21.935752378749655     
 <SCF>:   QEL    23.026558868648277     
 <SCF>:   QEL    24.106872761797330     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00501
       8   721  24  24.10687   0.10687  -0.00000    2   0.00714  -0.00501

     total energy       -3090.30211418

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  3.8701D-06     B =  3.2094D-06
     rms-error for type  2:  V =  1.8749D-06     B =  6.4680D-06
     rms-error for type  3:  V =  1.5577D-06     B =  1.9614D-05
     rms-error for type  4:  V =  1.7657D-06     B =  3.3611D-05
     rms-error for type  5:  V =  4.9151D-06     B =  4.4232D-06
     rms-error for type  6:  V =  1.6800D-06     B =  3.7934D-06
     rms-error for type  7:  V =  1.4319D-06     B =  1.0781D-05
     rms-error for type  8:  V =  2.5978D-06     B =  4.7751D-05
     iter. 143     average:  V =  4.9151D-06     B =  4.7751D-05

     execution time for last iteration        13.726 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 143 ERR 0.492E-05 0.478E-04 EF  0.69920  0.00000 D  30.288 M   0.0028  -0.0001
     ETOT      -3090.30211418    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622570     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133212     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689057
          Ti     2  22   2  p  3/2     -31.266057     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.031529     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111247
          V      3  23   2  p  3/2     -35.590955     6    10    core     -
          V      3  23   3  s  1/2      -3.933661     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016046     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204717     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050076     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738295
          Cr     4  24   2  p  3/2     -40.104703     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489616     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459314
          Cr     4  24   3  p  3/2      -2.382605     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657303     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010605     2     4    core     -
          V      7  23   2  p  1/2     -36.134884
          V      7  23   2  p  3/2     -35.614595     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096153
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219575     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064035     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752325
          Cr     8  24   2  p  3/2     -40.118726     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502027     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471129
          Cr     8  24   3  p  3/2      -2.394344     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823393      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38823040       345271.655     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162380       -23337.711    -1.000
   1   2s1/2  1/2  -1   2      -6.75161989        23337.709     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238564        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238411        -1181.482    -0.333
   1   2p1/2 -1/2   1   5      -3.99470632        -6005.295     0.333
   1   2p3/2  1/2  -2   2      -3.96238258         1181.201     0.333
   1   2p1/2  1/2   1   2      -3.99470786         6005.576    -0.333
   1   2p3/2  3/2  -2   2      -3.96238105         3544.024     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    -355.62257087     -1761355.435    -0.992
   2   1s1/2  1/2  -1   2    -355.62256992      1761355.439     0.992
                                                      0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.13323027      -154129.713    -0.999
   2   2s1/2  1/2  -1   2     -38.13319304       154129.912     0.999
                                                      0.199    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607214       -25846.419    -0.998
   2   2p3/2 -1/2  -2   4     -31.26606223        -8615.986    -0.333
   2   2p1/2 -1/2   1   5     -31.68905261       -45067.557     0.332
   2   2p3/2  1/2  -2   3     -31.26605232         8614.972     0.333
   2   2p1/2  1/2   1   3     -31.68906233        45068.537    -0.332
   2   2p3/2  3/2  -2   2     -31.26604241        25846.453     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37055144       -21222.684    -1.000
   2   3s1/2  1/2  -1   3      -3.37044379        21222.645     1.000
                                                     -0.038     0.000

   2   3p3/2 -3/2  -2  14      -1.63852913        -2966.699    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849378         -990.738    -0.331
   2   3p1/2 -1/2   1   5      -1.68656124        -5185.833     0.331
   2   3p3/2  1/2  -2   3      -1.63845847          987.070     0.335
   2   3p1/2  1/2   1   3      -1.68659661         5189.511    -0.335
   2   3p3/2  3/2  -2   3      -1.63842322         2966.689     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.164
                                      (S)             0.165
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000075

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152970     -2023733.294    -0.991
   3   1s1/2  1/2  -1   2    -392.03152803      2023733.324     0.991
                                                      0.030    -0.000

   3   2s1/2 -1/2  -1   7     -42.98699903      -180157.374    -0.998
   3   2s1/2  1/2  -1   3     -42.98678383       180158.556     0.998
                                                      1.181    -0.000

   3   2p3/2 -3/2  -2   9     -35.59103984       -30276.002    -0.998
   3   2p3/2 -1/2  -2   3     -35.59098329       -10094.792    -0.332
   3   2p1/2 -1/2   1   5     -36.11121966       -53010.828     0.331
   3   2p3/2  1/2  -2   3     -35.59092675        10089.278     0.333
   3   2p1/2  1/2   1   3     -36.11127503        53016.140    -0.332
   3   2p3/2  3/2  -2   3     -35.59087022        30276.202     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93394039       -25388.853    -1.000
   3   3s1/2  1/2  -1   3      -3.93338111        25388.485     1.000
                                                     -0.369     0.000

   3   3p3/2 -3/2  -2  14      -2.01631957        -3599.425    -1.000
   3   3p3/2 -1/2  -2   4      -2.01613605        -1208.922    -0.325
   3   3p1/2 -1/2   1   5      -2.07738792        -6313.209     0.325
   3   3p3/2  1/2  -2   3      -2.01595364         1190.899     0.341
   3   3p1/2  1/2   1   3      -2.07757088         6331.317    -0.341
   3   3p3/2  3/2  -2   3      -2.01577230         3599.338     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.838
                                      (S)             0.843
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000164

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471894     -2312159.458    -0.990
   4   1s1/2  1/2  -1   2    -430.20471463      2312159.547     0.990
                                                      0.089    -0.000

   4   2s1/2 -1/2  -1   7     -48.05033944      -209107.606    -0.998
   4   2s1/2  1/2  -1   3     -48.04981205       209110.535     0.998
                                                      2.929    -0.000

   4   2p3/2 -3/2  -2   9     -40.10490950       -35186.268    -0.998
   4   2p3/2 -1/2  -2   3     -40.10477154       -11735.265    -0.332
   4   2p1/2 -1/2   1   5     -40.73822763       -61876.890     0.331
   4   2p3/2  1/2  -2   3     -40.10463363        11722.424     0.333
   4   2p1/2  1/2   1   3     -40.73836250        61889.230    -0.332
   4   2p3/2  3/2  -2   3     -40.10449578        35186.762     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.49023554       -29940.713    -1.000
   4   3s1/2  1/2  -1   3      -4.48899590        29939.450     1.000
                                                     -1.263     0.000

   4   3p3/2 -3/2  -2  14      -2.38320727        -4284.611    -1.000
   4   3p3/2 -1/2  -2   4      -2.38280126        -1447.535    -0.319
   4   3p1/2 -1/2   1   5      -2.45911614        -7542.900     0.319
   4   3p3/2  1/2  -2   3      -2.38239954         1409.648     0.347
   4   3p1/2  1/2   1   3      -2.45951968         7581.072    -0.347
   4   3p3/2  3/2  -2   3      -2.38200197         4284.326     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.747
                                      (S)             1.755
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000144

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085312      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085441       345275.143     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831530       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831607        23350.208     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924654        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924680        -1182.315    -0.333
   5   2p1/2 -1/2   1   6      -4.01160012        -6010.473     0.333
   5   2p3/2  1/2  -2   3      -3.97924705         1182.361     0.333
   5   2p1/2  1/2   1   3      -4.01159987         6010.426    -0.333
   5   2p3/2  3/2  -2   2      -3.97924730         3547.015     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    -355.64714951     -1761353.784    -0.992
   6   1s1/2  1/2  -1   2    -355.64714749      1761353.793     0.992
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980983      -154128.741    -0.999
   6   2s1/2  1/2  -1   2     -38.15980491       154128.758     0.999
                                                      0.017    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244405       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244248        -8615.381    -0.333
   6   2p1/2 -1/2   1   5     -31.71543041       -45067.011     0.332
   6   2p3/2  1/2  -2   2     -31.29244090         8615.219     0.333
   6   2p1/2  1/2   1   2     -31.71543197        45067.170    -0.332
   6   2p3/2  3/2  -2   2     -31.29243932        25845.902     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107784       -21256.176    -1.000
   6   3s1/2  1/2  -1   3      -3.39106128        21256.191     1.000
                                                      0.015    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731175        -2974.432    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730577         -991.788    -0.333
   6   3p1/2 -1/2   1   5      -1.70556045        -5200.565     0.333
   6   3p3/2  1/2  -2   3      -1.65729980          991.169     0.334
   6   3p1/2  1/2   1   3      -1.70556639         5201.178    -0.333
   6   3p3/2  3/2  -2   3      -1.65729383         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.041
                                      (S)             0.041
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000038

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466221     -2023733.585    -0.991
   7   1s1/2  1/2  -1   2    -392.05466097      2023733.580     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01056193      -180158.299    -0.998
   7   2s1/2  1/2  -1   3     -43.01064750       180157.821     0.998
                                                     -0.479     0.000

   7   2p3/2 -3/2  -2   9     -35.61456119       -30276.015    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458342       -10090.908    -0.333
   7   2p1/2 -1/2   1   5     -36.13489484       -53014.290     0.332
   7   2p3/2  1/2  -2   3     -35.61460564        10093.075     0.333
   7   2p1/2  1/2   1   3     -36.13487309        53012.205    -0.332
   7   2p3/2  3/2  -2   2     -35.61462787        30275.934     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95330946       -25413.852    -1.000
   7   3s1/2  1/2  -1   3      -3.95352922        25414.017     1.000
                                                      0.166    -0.000

   7   3p3/2 -3/2  -2  14      -2.03448724        -3605.520    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455834        -1198.345    -0.336
   7   3p1/2 -1/2   1   5      -2.09618895        -6336.375     0.336
   7   3p3/2  1/2  -2   3      -2.03462960         1205.384     0.330
   7   3p1/2  1/2   1   3      -2.09611743         6329.296    -0.330
   7   3p3/2  3/2  -2   3      -2.03470103         3605.561     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.317
                                      (S)            -0.318
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000043

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957255     -2312162.270    -0.990
   8   1s1/2  1/2  -1   2    -430.21957822      2312162.080     0.990
                                                     -0.190     0.000

   8   2s1/2 -1/2  -1   7     -48.06345165      -209113.555    -0.998
   8   2s1/2  1/2  -1   3     -48.06461901       209107.056     0.998
                                                     -6.500     0.000

   8   2p3/2 -3/2  -2   9     -40.11826856       -35187.375    -0.998
   8   2p3/2 -1/2  -2   3     -40.11857308       -11714.781    -0.334
   8   2p1/2 -1/2   1   5     -40.75247397       -61897.218     0.333
   8   2p3/2  1/2  -2   3     -40.11887788        11743.164     0.331
   8   2p1/2  1/2   1   3     -40.75217591        61869.950    -0.330
   8   2p3/2  3/2  -2   3     -40.11918297        35186.277     0.998
                                                      0.017     0.000

   8   3s1/2 -1/2  -1  11      -4.50065847       -29951.789    -1.000
   8   3s1/2  1/2  -1   3      -4.50339548        29954.619     1.000
                                                      2.830    -0.000

   8   3p3/2 -3/2  -2  14      -2.39301367        -4287.654    -1.000
   8   3p3/2 -1/2  -2   4      -2.39387993        -1389.631    -0.364
   8   3p1/2 -1/2   1   5      -2.47159495        -7608.358     0.363
   8   3p3/2  1/2  -2   4      -2.39476602         1473.252     0.302
   8   3p1/2  1/2   1   4      -2.47070478         7524.096    -0.302
   8   3p3/2  3/2  -2   3      -2.39567338         4288.294     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -3.842
                                      (S)            -3.859
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000260


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324758494
                  INT       -0.0324758494     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000291330
                  INT       -0.0000291330     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007386
                  INT        0.0000007386     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240537983
                  INT       -0.0240537983     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000917202
                  INT       -0.0000917202     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000173479
                  INT       -0.0000173479     RAT   1.0000000000
 IT   3  charge   DNS        0.0010838728
                  INT        0.0010838728     RAT   1.0000000000
 IT   3  spin     DNS       -0.0005961318
                  INT       -0.0005961318     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000116162
                  INT        0.0000116162     RAT   1.0000000000
 IT   4  charge   DNS        0.0152221383
                  INT        0.0152221383     RAT   1.0000000000
 IT   4  spin     DNS       -0.0006579585
                  INT       -0.0006579585     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000020461
                  INT       -0.0000020461     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303257
                  INT       -0.0329303257     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000337712
                  INT       -0.0000337712     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000144
                  INT        0.0000000144     RAT   1.0000000042
 IT   6  charge   DNS       -0.0499936629
                  INT       -0.0499936629     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001485244
                  INT       -0.0001485244     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000032991
                  INT        0.0000032991     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436138516
                  INT       -0.0436138516     RAT   1.0000000000
 IT   7  spin     DNS        0.0000119927
                  INT        0.0000119927     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000125647
                  INT       -0.0000125647     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277666014
                  INT       -0.0277666014     RAT   1.0000000000
 IT   8  spin     DNS        0.0010043803
                  INT        0.0010043803     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000619873
                  INT       -0.0000619873     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998405
 <SCF>:     TOTDOSEF    30.2884129597  TOTDOSEFX   30.2884129597

 <CHRDNS>:  TOTNOS       8.9999998405  DQ          -0.0000001595
 <CHRDNS>:  TOTDOS      30.2884129597  TOTDOSX     30.2884129597


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000016 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69920481


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0002  -0.0001  -0.00000  0.00000    -0.30 s      0.00
  p    1.5605   1.5347    0.0025  -0.0002   0.00009 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0050   0.0002  -0.00025 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0011   0.0001  -0.00006  0.00000   -0.00
 sum   3.5359   2.9680    0.0089  -0.0000  -0.00021 -0.00000    -0.30 v+c   -0.30
 E_band         1.28631457 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.41 s      0.16
  p    2.6620   0.6619   -0.0037  -0.0001   0.00002 -0.00001    -0.01 ns    -0.00
  d   17.3147   2.6044   -0.1159  -0.0017   0.00547 -0.00007    -0.01 cor    0.16
  f    0.3788   0.0666    0.0011   0.0001  -0.00004  0.00000   -0.00
 sum  20.5212   3.8965   -0.1185  -0.0018   0.00545 -0.00007    -0.43 v+c   -0.27
 E_band         2.21885600 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0001  -0.0002  -0.00000  0.00000    -0.89 s      0.84
  p    2.4758   0.7278   -0.0020  -0.0002   0.00004 -0.00001    -0.00 ns    -0.00
  d   17.7892   3.5920   -0.0614  -0.0086   0.00204  0.00012     0.06 cor    0.84
  f    0.3654   0.0633    0.0010   0.0001  -0.00004  0.00000   -0.00
 sum  20.7910   4.9896   -0.0623  -0.0089   0.00204  0.00012    -0.83 v+c    0.01
 E_band         2.86839340 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0002  -0.0002  -0.00000  0.00000    -1.42 s      1.75
  p    2.4089   0.7692   -0.0012  -0.0004   0.00005 -0.00000    -0.00 ns    -0.01
  d   16.2500   4.5988    0.0448  -0.0173  -0.00393  0.00015     0.13 cor    1.75
  f    0.3523   0.0605    0.0010   0.0001  -0.00004  0.00000   -0.00
 sum  19.1712   6.0683    0.0448  -0.0178  -0.00393  0.00015    -1.29 v+c    0.45
 E_band         3.50216485 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0011   0.0001  -0.00000 -0.00000     0.22 s      0.01
  p    1.4920   1.5392    0.0027  -0.0000  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9190   0.3695   -0.0022  -0.0003   0.00019 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   3.9889   3.0118    0.0013  -0.0004   0.00016  0.00000     0.23 v+c    0.23
 E_band         1.26495915 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0009  -0.0000  -0.00000  0.00000    -0.10 s      0.04
  p    2.0715   0.7246    0.0013  -0.0002  -0.00006  0.00000     0.00 ns    -0.00
  d   11.9301   2.5905    0.0421  -0.0004  -0.00192  0.00002     0.01 cor    0.04
  f    0.3698   0.0687   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  14.5882   3.9358    0.0441  -0.0008  -0.00197  0.00002    -0.09 v+c   -0.05
 E_band         2.16196838 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0010   0.0000  -0.00000 -0.00000     0.17 s     -0.32
  p    1.9746   0.7830    0.0016  -0.0002  -0.00006  0.00000     0.00 ns     0.00
  d   16.7908   3.5852    0.0764   0.0032  -0.00244 -0.00009    -0.04 cor   -0.32
  f    0.3550   0.0657   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.3394   5.0266    0.0787   0.0030  -0.00249 -0.00009     0.14 v+c   -0.18
 E_band         2.80457687 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0009   0.0004  -0.00000 -0.00000     2.22 s     -3.86
  p    1.9595   0.8148    0.0011   0.0004  -0.00005 -0.00000    -0.01 ns     0.02
  d   21.2782   4.6079    0.0925   0.0383   0.01285 -0.00054    -0.37 cor   -3.84
  f    0.3409   0.0627   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  23.8036   6.1069    0.0943   0.0390   0.01281 -0.00054     1.85 v+c   -2.00
 E_band         3.45570052 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2884   9.0000             0.0027           -0.00008
 E_band         4.88406541 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968040267928064     
 <SCF>:   QEL    21.896543340757514     
 <SCF>:   QEL    22.989639942541185     
 <SCF>:   QEL    24.068280362297308     
 <SCF>:   QEL    13.011771510584754     
 <SCF>:   QEL    21.935752194284692     
 <SCF>:   QEL    23.026558788711046     
 <SCF>:   QEL    24.106873892476965     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00715   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00715   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00715   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00715  -0.00501
       8   721  24  24.10687   0.10687   0.00000    2   0.00715  -0.00501

     total energy       -3090.30211418

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  2.4887D-06     B =  3.5393D-06
     rms-error for type  2:  V =  4.8862D-06     B =  7.6902D-06
     rms-error for type  3:  V =  1.4045D-06     B =  2.2164D-05
     rms-error for type  4:  V =  1.7469D-06     B =  3.4447D-05
     rms-error for type  5:  V =  1.6628D-06     B =  4.5340D-06
     rms-error for type  6:  V =  2.5660D-06     B =  3.7113D-06
     rms-error for type  7:  V =  2.4175D-06     B =  9.8237D-06
     rms-error for type  8:  V =  1.1346D-05     B =  4.4494D-05
     iter. 144     average:  V =  1.1346D-05     B =  4.4494D-05

     execution time for last iteration        13.698 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 144 ERR 0.113E-04 0.445E-04 EF  0.69920  0.00000 D  30.288 M   0.0027  -0.0001
     ETOT      -3090.30211418    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622569     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133211     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689057
          Ti     2  22   2  p  3/2     -31.266057     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370498     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686579
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.031528     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111247
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933661     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016046     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204715     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489616     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459314
          Cr     4  24   3  p  3/2      -2.382605     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657303     6    18    core     -

          V      7  23   1  s  1/2    -392.054661     2     2    core     -
          V      7  23   2  s  1/2     -43.010605     2     4    core     -
          V      7  23   2  p  1/2     -36.134884
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096153
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219574     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064035     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752324
          Cr     8  24   2  p  3/2     -40.118725     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502027     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471129
          Cr     8  24   3  p  3/2      -2.394344     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823372      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38823023       345271.655     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162379       -23337.711    -1.000
   1   2s1/2  1/2  -1   2      -6.75161993        23337.709     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238562        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238411        -1181.480    -0.333
   1   2p1/2 -1/2   1   5      -3.99470634        -6005.297     0.333
   1   2p3/2  1/2  -2   2      -3.96238260         1181.203     0.333
   1   2p1/2  1/2   1   2      -3.99470785         6005.574    -0.333
   1   2p3/2  3/2  -2   2      -3.96238108         3544.024     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    -355.62256951     -1761355.434    -0.992
   2   1s1/2  1/2  -1   2    -355.62256857      1761355.438     0.992
                                                      0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.13322953      -154129.713    -0.999
   2   2s1/2  1/2  -1   2     -38.13319264       154129.910     0.999
                                                      0.197    -0.000

   2   2p3/2 -3/2  -2  10     -31.26607135       -25846.419    -0.998
   2   2p3/2 -1/2  -2   4     -31.26606153        -8615.981    -0.333
   2   2p1/2 -1/2   1   5     -31.68905199       -45067.561     0.332
   2   2p3/2  1/2  -2   3     -31.26605171         8614.976     0.333
   2   2p1/2  1/2   1   3     -31.68906162        45068.532    -0.332
   2   2p3/2  3/2  -2   2     -31.26604189        25846.453     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37055088       -21222.683    -1.000
   2   3s1/2  1/2  -1   3      -3.37044422        21222.645     1.000
                                                     -0.038     0.000

   2   3p3/2 -3/2  -2  14      -1.63852859        -2966.699    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849356         -990.721    -0.331
   2   3p1/2 -1/2   1   5      -1.68656134        -5185.850     0.331
   2   3p3/2  1/2  -2   3      -1.63845858          987.086     0.335
   2   3p1/2  1/2   1   3      -1.68659639         5189.494    -0.335
   2   3p3/2  3/2  -2   3      -1.63842365         2966.689     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.162
                                      (S)             0.163
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000074

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152841     -2023733.293    -0.991
   3   1s1/2  1/2  -1   2    -392.03152676      2023733.323     0.991
                                                      0.030    -0.000

   3   2s1/2 -1/2  -1   7     -42.98699760      -180157.378    -0.998
   3   2s1/2  1/2  -1   3     -42.98678425       180158.549     0.998
                                                      1.171    -0.000

   3   2p3/2 -3/2  -2   9     -35.59103851       -30276.003    -0.998
   3   2p3/2 -1/2  -2   3     -35.59098245       -10094.768    -0.332
   3   2p1/2 -1/2   1   5     -36.11121930       -53010.851     0.331
   3   2p3/2  1/2  -2   3     -35.59092640        10089.302     0.333
   3   2p1/2  1/2   1   3     -36.11127419        53016.116    -0.332
   3   2p3/2  3/2  -2   3     -35.59087036        30276.201     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.93393797       -25388.851    -1.000
   3   3s1/2  1/2  -1   3      -3.93338350        25388.486     1.000
                                                     -0.366     0.000

   3   3p3/2 -3/2  -2  14      -2.01631720        -3599.424    -1.000
   3   3p3/2 -1/2  -2   4      -2.01613527        -1208.843    -0.325
   3   3p1/2 -1/2   1   5      -2.07738867        -6313.288     0.325
   3   3p3/2  1/2  -2   3      -2.01595443         1190.975     0.341
   3   3p1/2  1/2   1   3      -2.07757006         6331.241    -0.341
   3   3p3/2  3/2  -2   3      -2.01577464         3599.338     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.831
                                      (S)             0.835
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000162

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471712     -2312159.457    -0.990
   4   1s1/2  1/2  -1   2    -430.20471286      2312159.545     0.990
                                                      0.088    -0.000

   4   2s1/2 -1/2  -1   7     -48.05033637      -209107.617    -0.998
   4   2s1/2  1/2  -1   3     -48.04981368       209110.520     0.998
                                                      2.903    -0.000

   4   2p3/2 -3/2  -2   9     -40.10490681       -35186.270    -0.998
   4   2p3/2 -1/2  -2   3     -40.10477008       -11735.208    -0.332
   4   2p1/2 -1/2   1   5     -40.73822738       -61876.944     0.331
   4   2p3/2  1/2  -2   3     -40.10463341        11722.481     0.333
   4   2p1/2  1/2   1   3     -40.73836104        61889.174    -0.332
   4   2p3/2  3/2  -2   3     -40.10449679        35186.760     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.49022999       -29940.707    -1.000
   4   3s1/2  1/2  -1   3      -4.48900142        29939.455     1.000
                                                     -1.252     0.000

   4   3p3/2 -3/2  -2  14      -2.38320187        -4284.609    -1.000
   4   3p3/2 -1/2  -2   4      -2.38279953        -1447.358    -0.319
   4   3p1/2 -1/2   1   5      -2.45911785        -7543.079     0.319
   4   3p3/2  1/2  -2   3      -2.38240140         1409.810     0.347
   4   3p1/2  1/2   1   3      -2.45951779         7580.909    -0.347
   4   3p3/2  3/2  -2   3      -2.38200735         4284.327     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.731
                                      (S)             1.739
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000143

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085310      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085439       345275.143     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831526       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831603        23350.208     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924651        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924676        -1182.315    -0.333
   5   2p1/2 -1/2   1   6      -4.01160009        -6010.473     0.333
   5   2p3/2  1/2  -2   3      -3.97924701         1182.361     0.333
   5   2p1/2  1/2   1   3      -4.01159983         6010.426    -0.333
   5   2p3/2  3/2  -2   2      -3.97924726         3547.015     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    -355.64714909     -1761353.784    -0.992
   6   1s1/2  1/2  -1   2    -355.64714708      1761353.793     0.992
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980963      -154128.741    -0.999
   6   2s1/2  1/2  -1   2     -38.15980482       154128.757     0.999
                                                      0.017    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244383       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244228        -8615.380    -0.333
   6   2p1/2 -1/2   1   5     -31.71543024       -45067.012     0.332
   6   2p3/2  1/2  -2   2     -31.29244073         8615.221     0.333
   6   2p1/2  1/2   1   2     -31.71543178        45067.169    -0.332
   6   2p3/2  3/2  -2   2     -31.29243919        25845.902     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107767       -21256.176    -1.000
   6   3s1/2  1/2  -1   3      -3.39106143        21256.191     1.000
                                                      0.015    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731157        -2974.432    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730571         -991.782    -0.333
   6   3p1/2 -1/2   1   5      -1.70556049        -5200.571     0.333
   6   3p3/2  1/2  -2   3      -1.65729984          991.174     0.334
   6   3p1/2  1/2   1   3      -1.70556632         5201.172    -0.333
   6   3p3/2  3/2  -2   3      -1.65729398         2974.438     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000038

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466170     -2023733.584    -0.991
   7   1s1/2  1/2  -1   2    -392.05466048      2023733.579     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01056217      -180158.297    -0.998
   7   2s1/2  1/2  -1   3     -43.01064692       180157.822     0.998
                                                     -0.474     0.000

   7   2p3/2 -3/2  -2   9     -35.61456130       -30276.014    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458331       -10090.918    -0.333
   7   2p1/2 -1/2   1   5     -36.13489452       -53014.280     0.332
   7   2p3/2  1/2  -2   3     -35.61460533        10093.065     0.333
   7   2p1/2  1/2   1   3     -36.13487298        53012.215    -0.332
   7   2p3/2  3/2  -2   2     -35.61462735        30275.934     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95331051       -25413.852    -1.000
   7   3s1/2  1/2  -1   3      -3.95352818        25414.016     1.000
                                                      0.164    -0.000

   7   3p3/2 -3/2  -2  14      -2.03448827        -3605.520    -1.000
   7   3p3/2 -1/2  -2   3      -2.03455869        -1198.379    -0.336
   7   3p1/2 -1/2   1   5      -2.09618861        -6336.342     0.336
   7   3p3/2  1/2  -2   3      -2.03462927         1205.350     0.330
   7   3p1/2  1/2   1   3      -2.09611777         6329.330    -0.330
   7   3p3/2  3/2  -2   3      -2.03470002         3605.561     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.314
                                      (S)            -0.315
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000042

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957145     -2312162.267    -0.990
   8   1s1/2  1/2  -1   2    -430.21957707      2312162.079     0.990
                                                     -0.188     0.000

   8   2s1/2 -1/2  -1   7     -48.06345712      -209113.522    -0.998
   8   2s1/2  1/2  -1   3     -48.06461305       209107.086     0.998
                                                     -6.436     0.000

   8   2p3/2 -3/2  -2   9     -40.11827270       -35187.369    -0.998
   8   2p3/2 -1/2  -2   3     -40.11857423       -11714.919    -0.334
   8   2p1/2 -1/2   1   5     -40.75247215       -61897.085     0.333
   8   2p3/2  1/2  -2   3     -40.11887605        11743.024     0.331
   8   2p1/2  1/2   1   3     -40.75217701        61870.083    -0.330
   8   2p3/2  3/2  -2   3     -40.11917815        35186.282     0.998
                                                      0.016     0.000

   8   3s1/2 -1/2  -1  11      -4.50067197       -29951.803    -1.000
   8   3s1/2  1/2  -1   3      -4.50338219        29954.606     1.000
                                                      2.803    -0.000

   8   3p3/2 -3/2  -2  14      -2.39302678        -4287.657    -1.000
   8   3p3/2 -1/2  -2   4      -2.39388475        -1389.999    -0.363
   8   3p1/2 -1/2   1   5      -2.47159030        -7607.987     0.363
   8   3p3/2  1/2  -2   4      -2.39476218         1472.802     0.302
   8   3p1/2  1/2   1   4      -2.47070883         7524.550    -0.302
   8   3p3/2  3/2  -2   3      -2.39566046         4288.291     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -3.805
                                      (S)            -3.821
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000257


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324758639
                  INT       -0.0324758639     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000288389
                  INT       -0.0000288389     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007313
                  INT        0.0000007313     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240536660
                  INT       -0.0240536660     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000908517
                  INT       -0.0000908517     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000171729
                  INT       -0.0000171729     RAT   1.0000000000
 IT   3  charge   DNS        0.0010839123
                  INT        0.0010839123     RAT   1.0000000000
 IT   3  spin     DNS       -0.0005905123
                  INT       -0.0005905123     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000115156
                  INT        0.0000115156     RAT   1.0000000000
 IT   4  charge   DNS        0.0152221816
                  INT        0.0152221816     RAT   1.0000000000
 IT   4  spin     DNS       -0.0006516599
                  INT       -0.0006516599     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000020277
                  INT       -0.0000020277     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303257
                  INT       -0.0329303257     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000334410
                  INT       -0.0000334410     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000144
                  INT        0.0000000144     RAT   0.9999999950
 IT   6  charge   DNS       -0.0499936666
                  INT       -0.0499936666     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001470466
                  INT       -0.0001470466     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000032714
                  INT        0.0000032714     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436139014
                  INT       -0.0436139014     RAT   1.0000000000
 IT   7  spin     DNS        0.0000120121
                  INT        0.0000120121     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000124419
                  INT       -0.0000124419     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277668182
                  INT       -0.0277668182     RAT   1.0000000000
 IT   8  spin     DNS        0.0009948259
                  INT        0.0009948259     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000613846
                  INT       -0.0000613846     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002671
 <SCF>:     TOTDOSEF    30.2884013658  TOTDOSEFX   30.2884013658

 <CHRDNS>:  TOTNOS       9.0000002671  DQ           0.0000002671
 <CHRDNS>:  TOTDOS      30.2884013658  TOTDOSX     30.2884013658


 *******************************************************************************

 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    0.69920480


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0002  -0.0001  -0.00000  0.00000    -0.30 s      0.00
  p    1.5605   1.5347    0.0025  -0.0002   0.00009 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0050   0.0002  -0.00025 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0011   0.0001  -0.00006  0.00000   -0.00
 sum   3.5359   2.9680    0.0088  -0.0000  -0.00021 -0.00000    -0.30 v+c   -0.30
 E_band         1.28631455 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.41 s      0.16
  p    2.6620   0.6619   -0.0037  -0.0001   0.00002 -0.00001    -0.01 ns    -0.00
  d   17.3147   2.6044   -0.1148  -0.0017   0.00542 -0.00007    -0.01 cor    0.16
  f    0.3788   0.0666    0.0010   0.0001  -0.00004  0.00000   -0.00
 sum  20.5212   3.8965   -0.1173  -0.0018   0.00540 -0.00007    -0.43 v+c   -0.26
 E_band         2.21885611 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0001  -0.0002  -0.00000  0.00000    -0.88 s      0.84
  p    2.4758   0.7278   -0.0020  -0.0002   0.00004 -0.00001    -0.00 ns    -0.00
  d   17.7892   3.5920   -0.0608  -0.0085   0.00202  0.00012     0.06 cor    0.83
  f    0.3654   0.0633    0.0010   0.0001  -0.00004  0.00000   -0.00
 sum  20.7910   4.9896   -0.0616  -0.0088   0.00202  0.00012    -0.82 v+c    0.01
 E_band         2.86839341 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0002  -0.0002  -0.00000  0.00000    -1.41 s      1.74
  p    2.4089   0.7692   -0.0012  -0.0004   0.00005 -0.00000    -0.00 ns    -0.01
  d   16.2500   4.5988    0.0444  -0.0171  -0.00390  0.00015     0.13 cor    1.73
  f    0.3523   0.0605    0.0010   0.0001  -0.00004  0.00000   -0.00
 sum  19.1712   6.0683    0.0444  -0.0177  -0.00389  0.00015    -1.28 v+c    0.45
 E_band         3.50216499 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0011   0.0001  -0.00000 -0.00000     0.22 s      0.01
  p    1.4920   1.5392    0.0027  -0.0000  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9190   0.3695   -0.0022  -0.0003   0.00019 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   3.9889   3.0118    0.0012  -0.0003   0.00016  0.00000     0.23 v+c    0.23
 E_band         1.26495910 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0009  -0.0000  -0.00000  0.00000    -0.10 s      0.04
  p    2.0715   0.7246    0.0013  -0.0002  -0.00006  0.00000     0.00 ns    -0.00
  d   11.9300   2.5905    0.0417  -0.0004  -0.00190  0.00002     0.01 cor    0.04
  f    0.3698   0.0687   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  14.5882   3.9358    0.0437  -0.0008  -0.00195  0.00002    -0.09 v+c   -0.05
 E_band         2.16196828 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0009   0.0000  -0.00000 -0.00000     0.17 s     -0.32
  p    1.9746   0.7830    0.0016  -0.0002  -0.00006  0.00000     0.00 ns     0.00
  d   16.7907   3.5852    0.0757   0.0032  -0.00242 -0.00009    -0.04 cor   -0.31
  f    0.3550   0.0657   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.3394   5.0266    0.0780   0.0030  -0.00246 -0.00009     0.14 v+c   -0.17
 E_band         2.80457674 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0009   0.0004  -0.00000 -0.00000     2.20 s     -3.82
  p    1.9595   0.8148    0.0011   0.0004  -0.00005 -0.00000    -0.01 ns     0.02
  d   21.2783   4.6079    0.0917   0.0379   0.01272 -0.00053    -0.36 cor   -3.80
  f    0.3409   0.0627   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  23.8036   6.1069    0.0934   0.0386   0.01269 -0.00053     1.83 v+c   -1.98
 E_band         3.45570066 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2884   9.0000             0.0027           -0.00008
 E_band         4.88406540 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968040341458270     
 <SCF>:   QEL    21.896543516139428     
 <SCF>:   QEL    22.989640025618257     
 <SCF>:   QEL    24.068280551899683     
 <SCF>:   QEL    13.011771400157750     
 <SCF>:   QEL    21.935752118983046     
 <SCF>:   QEL    23.026558729145144     
 <SCF>:   QEL    24.106873632111078     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10687   0.10687  -0.00000    2   0.00714  -0.00501

     total energy       -3090.30211418

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  2.3050D-06     B =  3.5831D-06
     rms-error for type  2:  V =  4.0284D-06     B =  7.8944D-06
     rms-error for type  3:  V =  1.5298D-06     B =  2.2693D-05
     rms-error for type  4:  V =  1.0172D-06     B =  3.4484D-05
     rms-error for type  5:  V =  1.8435D-06     B =  4.5556D-06
     rms-error for type  6:  V =  1.8607D-06     B =  3.7440D-06
     rms-error for type  7:  V =  1.4696D-06     B =  9.5036D-06
     rms-error for type  8:  V =  7.6964D-06     B =  4.3785D-05
     iter. 145     average:  V =  7.6964D-06     B =  4.3785D-05

     execution time for last iteration        13.715 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 145 ERR 0.770E-05 0.438E-04 EF  0.69920 -0.00000 D  30.288 M   0.0027  -0.0001
     ETOT      -3090.30211418    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622567     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133210     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689056
          Ti     2  22   2  p  3/2     -31.266055     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.031526     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933661     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016046     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204713     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050074     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738293
          Cr     4  24   2  p  3/2     -40.104701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489616     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459314
          Cr     4  24   3  p  3/2      -2.382605     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292441     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391069     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657303     6    18    core     -

          V      7  23   1  s  1/2    -392.054661     2     2    core     -
          V      7  23   2  s  1/2     -43.010604     2     4    core     -
          V      7  23   2  p  1/2     -36.134884
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096153
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219575     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064037     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752326
          Cr     8  24   2  p  3/2     -40.118727     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502028     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471130
          Cr     8  24   3  p  3/2      -2.394344     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823321      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38823000       345271.654     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162369       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75162014        23337.709     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238547        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238408        -1181.469    -0.333
   1   2p1/2 -1/2   1   5      -3.99470642        -6005.307     0.333
   1   2p3/2  1/2  -2   2      -3.96238268         1181.214     0.333
   1   2p1/2  1/2   1   2      -3.99470781         6005.563    -0.333
   1   2p3/2  3/2  -2   2      -3.96238129         3544.024     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    -355.62256730     -1761355.433    -0.992
   2   1s1/2  1/2  -1   2    -355.62256643      1761355.437     0.992
                                                      0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.13322715      -154129.717    -0.999
   2   2s1/2  1/2  -1   2     -38.13319273       154129.901     0.999
                                                      0.184    -0.000

   2   2p3/2 -3/2  -2  10     -31.26606910       -25846.420    -0.998
   2   2p3/2 -1/2  -2   4     -31.26605993        -8615.947    -0.333
   2   2p1/2 -1/2   1   5     -31.68905104       -45067.593     0.332
   2   2p3/2  1/2  -2   3     -31.26605077         8615.010     0.333
   2   2p1/2  1/2   1   3     -31.68906003        45068.499    -0.332
   2   2p3/2  3/2  -2   2     -31.26604161        25846.451     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37054699       -21222.680    -1.000
   2   3s1/2  1/2  -1   3      -3.37044744        21222.645     1.000
                                                     -0.035     0.000

   2   3p3/2 -3/2  -2  14      -1.63852478        -2966.699    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849209         -990.599    -0.331
   2   3p1/2 -1/2   1   5      -1.68656219        -5185.972     0.331
   2   3p3/2  1/2  -2   3      -1.63845944          987.207     0.335
   2   3p1/2  1/2   1   3      -1.68659490         5189.372    -0.335
   2   3p3/2  3/2  -2   3      -1.63842684         2966.689     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.151
                                      (S)             0.152
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000069

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152689     -2023733.293    -0.991
   3   1s1/2  1/2  -1   2    -392.03152537      2023733.321     0.991
                                                      0.028    -0.000

   3   2s1/2 -1/2  -1   7     -42.98699038      -180157.413    -0.998
   3   2s1/2  1/2  -1   3     -42.98679032       180158.511     0.998
                                                      1.099    -0.000

   3   2p3/2 -3/2  -2   9     -35.59103260       -30276.008    -0.998
   3   2p3/2 -1/2  -2   3     -35.59098003       -10094.598    -0.332
   3   2p1/2 -1/2   1   5     -36.11122032       -53011.014     0.331
   3   2p3/2  1/2  -2   3     -35.59092747        10089.472     0.333
   3   2p1/2  1/2   1   3     -36.11127179        53015.952    -0.332
   3   2p3/2  3/2  -2   2     -35.59087492        30276.194     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93392068       -25388.840    -1.000
   3   3s1/2  1/2  -1   3      -3.93340075        25388.496     1.000
                                                     -0.343     0.000

   3   3p3/2 -3/2  -2  14      -2.01630028        -3599.422    -1.000
   3   3p3/2 -1/2  -2   4      -2.01612975        -1208.272    -0.326
   3   3p1/2 -1/2   1   5      -2.07739417        -6313.861     0.326
   3   3p3/2  1/2  -2   3      -2.01596017         1191.517     0.341
   3   3p1/2  1/2   1   3      -2.07756426         6330.695    -0.340
   3   3p3/2  3/2  -2   3      -2.01579152         3599.341     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.779
                                      (S)             0.783
  *********************************************************


          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    -430.20471528     -2312159.458    -0.990
   4   1s1/2  1/2  -1   2    -430.20471131      2312159.541     0.990
                                                      0.082    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031916      -209107.707    -0.998
   4   2s1/2  1/2  -1   3     -48.04982958       209110.426     0.998
                                                      2.719    -0.000

   4   2p3/2 -3/2  -2   9     -40.10489304       -35186.285    -0.998
   4   2p3/2 -1/2  -2   3     -40.10476498       -11734.804    -0.332
   4   2p1/2 -1/2   1   5     -40.73823082       -61877.332     0.331
   4   2p3/2  1/2  -2   3     -40.10463697        11722.883     0.333
   4   2p1/2  1/2   1   3     -40.73835602        61888.787    -0.332
   4   2p3/2  3/2  -2   3     -40.10450900        35186.744     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.49019107       -29940.667    -1.000
   4   3s1/2  1/2  -1   3      -4.48904038        29939.494     1.000
                                                     -1.173     0.000

   4   3p3/2 -3/2  -2  14      -2.38316403        -4284.600    -1.000
   4   3p3/2 -1/2  -2   4      -2.38278744        -1446.115    -0.320
   4   3p1/2 -1/2   1   5      -2.45913004        -7544.330     0.320
   4   3p3/2  1/2  -2   3      -2.38241455         1410.948     0.346
   4   3p1/2  1/2   1   3      -2.45950462         7579.762    -0.346
   4   3p3/2  3/2  -2   3      -2.38204524         4284.336     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.621
                                      (S)             1.628
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000134

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085299      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085423       345275.143     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831505       -23350.204    -1.000
   5   2s1/2  1/2  -1   2      -6.76831580        23350.208     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924630        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924655        -1182.315    -0.333
   5   2p1/2 -1/2   1   6      -4.01159987        -6010.473     0.333
   5   2p3/2  1/2  -2   3      -3.97924680         1182.361     0.333
   5   2p1/2  1/2   1   3      -4.01159962         6010.426    -0.333
   5   2p3/2  3/2  -2   2      -3.97924705         3547.015     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    -355.64714873     -1761353.784    -0.992
   6   1s1/2  1/2  -1   2    -355.64714685      1761353.793     0.992
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980906      -154128.742    -0.999
   6   2s1/2  1/2  -1   2     -38.15980497       154128.756     0.999
                                                      0.013    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244330       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244196        -8615.369    -0.333
   6   2p1/2 -1/2   1   5     -31.71543012       -45067.023     0.332
   6   2p3/2  1/2  -2   2     -31.29244062         8615.232     0.333
   6   2p1/2  1/2   1   2     -31.71543145        45067.158    -0.332
   6   2p3/2  3/2  -2   2     -31.29243928        25845.902     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107645       -21256.176    -1.000
   6   3s1/2  1/2  -1   3      -3.39106249        21256.190     1.000
                                                      0.014    -0.000

   6   3p3/2 -3/2  -2  14      -1.65731033        -2974.432    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730525         -991.741    -0.333
   6   3p1/2 -1/2   1   5      -1.70556082        -5200.611     0.333
   6   3p3/2  1/2  -2   3      -1.65730018          991.215     0.334
   6   3p1/2  1/2   1   3      -1.70556587         5201.132    -0.333
   6   3p3/2  3/2  -2   3      -1.65729510         2974.437     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.035
                                      (S)             0.036
  *********************************************************


          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   8    -392.05466147     -2023733.584    -0.991
   7   1s1/2  1/2  -1   2    -392.05466033      2023733.579     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01056482      -180158.281    -0.998
   7   2s1/2  1/2  -1   3     -43.01064409       180157.837     0.998
                                                     -0.444     0.000

   7   2p3/2 -3/2  -2   9     -35.61456333       -30276.012    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458393       -10090.987    -0.333
   7   2p1/2 -1/2   1   5     -36.13489373       -53014.213     0.332
   7   2p3/2  1/2  -2   3     -35.61460452        10092.996     0.333
   7   2p1/2  1/2   1   3     -36.13487358        53012.281    -0.332
   7   2p3/2  3/2  -2   2     -35.61462511        30275.936     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95331757       -25413.857    -1.000
   7   3s1/2  1/2  -1   3      -3.95352117        25414.011     1.000
                                                      0.153    -0.000

   7   3p3/2 -3/2  -2  14      -2.03449515        -3605.522    -1.000
   7   3p3/2 -1/2  -2   3      -2.03456103        -1198.602    -0.336
   7   3p1/2 -1/2   1   5      -2.09618634        -6336.117     0.336
   7   3p3/2  1/2  -2   3      -2.03462705         1205.123     0.330
   7   3p1/2  1/2   1   3      -2.09612008         6329.558    -0.330
   7   3p3/2  3/2  -2   3      -2.03469322         3605.560     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.293
                                      (S)            -0.295
  *********************************************************


          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    -430.21957265     -2312162.260    -0.990
   8   1s1/2  1/2  -1   2    -430.21957787      2312162.085     0.990
                                                     -0.175     0.000

   8   2s1/2 -1/2  -1   7     -48.06349933      -209113.294    -0.998
   8   2s1/2  1/2  -1   3     -48.06457369       209107.313     0.998
                                                     -5.982     0.000

   8   2p3/2 -3/2  -2   9     -40.11830603       -35187.331    -0.998
   8   2p3/2 -1/2  -2   3     -40.11858630       -11715.906    -0.334
   8   2p1/2 -1/2   1   5     -40.75246308       -61896.136     0.333
   8   2p3/2  1/2  -2   3     -40.11886683        11742.028     0.331
   8   2p1/2  1/2   1   3     -40.75218877        61871.040    -0.330
   8   2p3/2  3/2  -2   3     -40.11914759        35186.320     0.998
                                                      0.015     0.000

   8   3s1/2 -1/2  -1  11      -4.50076839       -29951.905    -1.000
   8   3s1/2  1/2  -1   3      -4.50328740        29954.510     1.000
                                                      2.604    -0.000

   8   3p3/2 -3/2  -2  14      -2.39312042        -4287.681    -1.000
   8   3p3/2 -1/2  -2   4      -2.39391915        -1392.640    -0.361
   8   3p1/2 -1/2   1   5      -2.47155724        -7605.325     0.361
   8   3p3/2  1/2  -2   4      -2.39473474         1469.596     0.304
   8   3p1/2  1/2   1   4      -2.47073790         7527.780    -0.304
   8   3p3/2  3/2  -2   3      -2.39556829         4288.270     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -3.537
                                      (S)            -3.552
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000239


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324759456
                  INT       -0.0324759456     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000267400
                  INT       -0.0000267400     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000006791
                  INT        0.0000006791     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240529163
                  INT       -0.0240529163     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000845892
                  INT       -0.0000845892     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000159275
                  INT       -0.0000159275     RAT   1.0000000000
 IT   3  charge   DNS        0.0010841143
                  INT        0.0010841143     RAT   1.0000000000
 IT   3  spin     DNS       -0.0005504642
                  INT       -0.0005504642     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000107998
                  INT        0.0000107998     RAT   1.0000000000
 IT   4  charge   DNS        0.0152224895
                  INT        0.0152224895     RAT   1.0000000000
 IT   4  spin     DNS       -0.0006069012
                  INT       -0.0006069012     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000019039
                  INT       -0.0000019039     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303202
                  INT       -0.0329303202     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000310845
                  INT       -0.0000310845     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000154
                  INT        0.0000000154     RAT   1.0000000008
 IT   6  charge   DNS       -0.0499936818
                  INT       -0.0499936818     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001364887
                  INT       -0.0001364887     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000030776
                  INT        0.0000030776     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436141948
                  INT       -0.0436141948     RAT   1.0000000000
 IT   7  spin     DNS        0.0000123748
                  INT        0.0000123748     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000115786
                  INT       -0.0000115786     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277681801
                  INT       -0.0277681801     RAT   1.0000000000
 IT   8  spin     DNS        0.0009267768
                  INT        0.0009267768     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000570888
                  INT       -0.0000570888     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000005267
 <SCF>:     TOTDOSEF    30.2883550320  TOTDOSEFX   30.2883550320

 <CHRDNS>:  TOTNOS       9.0000005267  DQ           0.0000005267
 <CHRDNS>:  TOTDOS      30.2883550320  TOTDOSX     30.2883550320


 *******************************************************************************

 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    0.69920479


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0002  -0.0001  -0.00000  0.00000    -0.28 s      0.00
  p    1.5605   1.5347    0.0023  -0.0002   0.00008 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0047   0.0001  -0.00023 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0010   0.0001  -0.00005  0.00000   -0.00
 sum   3.5358   2.9680    0.0082  -0.0000  -0.00020 -0.00000    -0.28 v+c   -0.28
 E_band         1.28631445 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.38 s      0.15
  p    2.6620   0.6619   -0.0034  -0.0001   0.00002 -0.00001    -0.01 ns    -0.00
  d   17.3146   2.6044   -0.1069  -0.0016   0.00504 -0.00006    -0.01 cor    0.15
  f    0.3788   0.0666    0.0010   0.0001  -0.00004  0.00000   -0.00
 sum  20.5211   3.8965   -0.1092  -0.0016   0.00503 -0.00006    -0.40 v+c   -0.24
 E_band         2.21885630 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0001  -0.0001  -0.00000  0.00000    -0.82 s      0.78
  p    2.4758   0.7278   -0.0018  -0.0002   0.00004 -0.00001    -0.00 ns    -0.00
  d   17.7891   3.5920   -0.0565  -0.0079   0.00186  0.00011     0.06 cor    0.78
  f    0.3654   0.0633    0.0010   0.0001  -0.00004  0.00000   -0.00
 sum  20.7909   4.9896   -0.0572  -0.0082   0.00186  0.00011    -0.77 v+c    0.01
 E_band         2.86839327 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0001  -0.0002  -0.00000  0.00000    -1.32 s      1.63
  p    2.4089   0.7692   -0.0011  -0.0003   0.00004 -0.00000    -0.00 ns    -0.01
  d   16.2499   4.5988    0.0417  -0.0160  -0.00366  0.00014     0.12 cor    1.62
  f    0.3523   0.0605    0.0009   0.0001  -0.00004  0.00000   -0.00
 sum  19.1711   6.0683    0.0417  -0.0165  -0.00366  0.00014    -1.20 v+c    0.42
 E_band         3.50216559 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0010   0.0001  -0.00000 -0.00000     0.21 s      0.01
  p    1.4919   1.5392    0.0025  -0.0000  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9190   0.3695   -0.0020  -0.0003   0.00018 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   3.9889   3.0118    0.0012  -0.0003   0.00015  0.00000     0.21 v+c    0.22
 E_band         1.26495889 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0009  -0.0000  -0.00000  0.00000    -0.09 s      0.04
  p    2.0715   0.7246    0.0013  -0.0002  -0.00006  0.00000     0.00 ns    -0.00
  d   11.9300   2.5905    0.0390  -0.0004  -0.00178  0.00002     0.01 cor    0.04
  f    0.3698   0.0687   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  14.5881   3.9358    0.0409  -0.0007  -0.00182  0.00002    -0.08 v+c   -0.05
 E_band         2.16196780 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0009   0.0000  -0.00000 -0.00000     0.16 s     -0.29
  p    1.9746   0.7830    0.0015  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d   16.7907   3.5852    0.0707   0.0030  -0.00226 -0.00008    -0.03 cor   -0.29
  f    0.3550   0.0657   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  19.3393   5.0266    0.0728   0.0028  -0.00230 -0.00008     0.13 v+c   -0.16
 E_band         2.80457618 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0009   0.0003  -0.00000 -0.00000     2.04 s     -3.55
  p    1.9595   0.8148    0.0010   0.0003  -0.00005 -0.00000    -0.01 ns     0.02
  d   21.2785   4.6079    0.0854   0.0353   0.01182 -0.00049    -0.34 cor   -3.54
  f    0.3409   0.0627   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  23.8039   6.1069    0.0871   0.0359   0.01179 -0.00050     1.70 v+c   -1.84
 E_band         3.45570315 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2884   9.0000             0.0025           -0.00008
 E_band         4.88406571 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968040597564094     
 <SCF>:   QEL    21.896543448597150     
 <SCF>:   QEL    22.989639884263156     
 <SCF>:   QEL    24.068280874570998     
 <SCF>:   QEL    13.011770829324938     
 <SCF>:   QEL    21.935751601753786     
 <SCF>:   QEL    23.026558476164332     
 <SCF>:   QEL    24.106874351559846     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00501
       8   721  24  24.10687   0.10687   0.00000    2   0.00714  -0.00501

     total energy       -3090.30211419

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  3.3700D-06     B =  3.9542D-06
     rms-error for type  2:  V =  7.9207D-06     B =  8.9597D-06
     rms-error for type  3:  V =  5.4116D-06     B =  2.5954D-05
     rms-error for type  4:  V =  8.9939D-07     B =  3.5321D-05
     rms-error for type  5:  V =  5.7610D-06     B =  4.6439D-06
     rms-error for type  6:  V =  4.1947D-06     B =  4.3076D-06
     rms-error for type  7:  V =  8.9170D-07     B =  7.9588D-06
     rms-error for type  8:  V =  9.4526D-06     B =  3.8363D-05
     iter. 146     average:  V =  9.4526D-06     B =  3.8363D-05

     execution time for last iteration        13.716 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 146 ERR 0.945E-05 0.384E-04 EF  0.69920 -0.00000 D  30.288 M   0.0025  -0.0001
     ETOT      -3090.30211419    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388231     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622563     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689053
          Ti     2  22   2  p  3/2     -31.266053     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.031523     2     2    core     -
          V      3  23   2  s  1/2     -42.986889     2     4    core     -
          V      3  23   2  p  1/2     -36.111244
          V      3  23   2  p  3/2     -35.590952     6    10    core     -
          V      3  23   3  s  1/2      -3.933661     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016046     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204708     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050072     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738291
          Cr     4  24   2  p  3/2     -40.104699     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489616     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459314
          Cr     4  24   3  p  3/2      -2.382605     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647147     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715430
          Ti     6  22   2  p  3/2     -31.292441     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391069     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657303     6    18    core     -

          V      7  23   1  s  1/2    -392.054660     2     2    core     -
          V      7  23   2  s  1/2     -43.010604     2     4    core     -
          V      7  23   2  p  1/2     -36.134883
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096153
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219573     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064036     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752325
          Cr     8  24   2  p  3/2     -40.118727     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502028     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471131
          Cr     8  24   3  p  3/2      -2.394345     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823247      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38822942       345271.654     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162360       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162023        23337.708     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238532        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238400        -1181.462    -0.333
   1   2p1/2 -1/2   1   5      -3.99470641        -6005.314     0.333
   1   2p3/2  1/2  -2   2      -3.96238268         1181.220     0.333
   1   2p1/2  1/2   1   2      -3.99470773         6005.556    -0.333
   1   2p3/2  3/2  -2   2      -3.96238135         3544.024     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    -355.62256323     -1761355.430    -0.992
   2   1s1/2  1/2  -1   2    -355.62256240      1761355.434     0.992
                                                      0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.13322459      -154129.717    -0.999
   2   2s1/2  1/2  -1   2     -38.13319174       154129.893     0.999
                                                      0.176    -0.000

   2   2p3/2 -3/2  -2  10     -31.26606644       -25846.420    -0.998
   2   2p3/2 -1/2  -2   4     -31.26605770        -8615.926    -0.333
   2   2p1/2 -1/2   1   5     -31.68904920       -45067.612     0.332
   2   2p3/2  1/2  -2   3     -31.26604896         8615.031     0.333
   2   2p1/2  1/2   1   3     -31.68905778        45068.477    -0.332
   2   2p3/2  3/2  -2   2     -31.26604022        25846.449     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37054446       -21222.678    -1.000
   2   3s1/2  1/2  -1   3      -3.37044947        21222.644     1.000
                                                     -0.034     0.000

   2   3p3/2 -3/2  -2  14      -1.63852232        -2966.698    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849113         -990.521    -0.332
   2   3p1/2 -1/2   1   5      -1.68656271        -5186.049     0.331
   2   3p3/2  1/2  -2   3      -1.63845997          987.284     0.335
   2   3p1/2  1/2   1   3      -1.68659392         5189.295    -0.335
   2   3p3/2  3/2  -2   3      -1.63842886         2966.689     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.144
                                      (S)             0.146
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000066

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152326     -2023733.291    -0.991
   3   1s1/2  1/2  -1   2    -392.03152182      2023733.317     0.991
                                                      0.027    -0.000

   3   2s1/2 -1/2  -1   7     -42.98698474      -180157.431    -0.998
   3   2s1/2  1/2  -1   3     -42.98679313       180158.484     0.998
                                                      1.052    -0.000

   3   2p3/2 -3/2  -2   9     -35.59102760       -30276.011    -0.998
   3   2p3/2 -1/2  -2   3     -35.59097726       -10094.489    -0.332
   3   2p1/2 -1/2   1   5     -36.11121973       -53011.117     0.332
   3   2p3/2  1/2  -2   3     -35.59092692        10089.580     0.333
   3   2p1/2  1/2   1   3     -36.11126902        53015.846    -0.332
   3   2p3/2  3/2  -2   2     -35.59087659        30276.189     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93390967       -25388.831    -1.000
   3   3s1/2  1/2  -1   3      -3.93341168        25388.502     1.000
                                                     -0.329     0.000

   3   3p3/2 -3/2  -2  14      -2.01628951        -3599.420    -1.000
   3   3p3/2 -1/2  -2   4      -2.01612622        -1207.910    -0.326
   3   3p1/2 -1/2   1   5      -2.07739765        -6314.225     0.326
   3   3p3/2  1/2  -2   3      -2.01596380         1191.863     0.340
   3   3p1/2  1/2   1   3      -2.07756056         6330.348    -0.340
   3   3p3/2  3/2  -2   3      -2.01580223         3599.342     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.746
                                      (S)             0.750
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000146

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471036     -2312159.456    -0.990
   4   1s1/2  1/2  -1   2    -430.20470657      2312159.535     0.990
                                                      0.079    -0.000

   4   2s1/2 -1/2  -1   7     -48.05030677      -209107.759    -0.998
   4   2s1/2  1/2  -1   3     -48.04983815       209110.361     0.998
                                                      2.603    -0.000

   4   2p3/2 -3/2  -2   9     -40.10488257       -35186.293    -0.998
   4   2p3/2 -1/2  -2   3     -40.10475999       -11734.548    -0.332
   4   2p1/2 -1/2   1   5     -40.73823122       -61877.575     0.331
   4   2p3/2  1/2  -2   3     -40.10463746        11723.137     0.333
   4   2p1/2  1/2   1   3     -40.73835105        61888.539    -0.332
   4   2p3/2  3/2  -2   3     -40.10451498        35186.732     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.49016640       -29940.640    -1.000
   4   3s1/2  1/2  -1   3      -4.48906499        29939.517     1.000
                                                     -1.123     0.000

   4   3p3/2 -3/2  -2  14      -2.38314004        -4284.594    -1.000
   4   3p3/2 -1/2  -2   4      -2.38277974        -1445.330    -0.321
   4   3p1/2 -1/2   1   5      -2.45913773        -7545.120     0.320
   4   3p3/2  1/2  -2   3      -2.38242282         1411.669     0.346
   4   3p1/2  1/2   1   3      -2.45949627         7579.034    -0.345
   4   3p3/2  3/2  -2   3      -2.38206918         4284.341     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.551
                                      (S)             1.558
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000128

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085306      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085426       345275.143     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831497       -23350.205    -1.000
   5   2s1/2  1/2  -1   2      -6.76831571        23350.208     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924622        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924647        -1182.315    -0.333
   5   2p1/2 -1/2   1   6      -4.01159979        -6010.473     0.333
   5   2p3/2  1/2  -2   3      -3.97924672         1182.361     0.333
   5   2p1/2  1/2   1   3      -4.01159954         6010.427    -0.333
   5   2p3/2  3/2  -2   2      -3.97924696         3547.015     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    -355.64714776     -1761353.784    -0.992
   6   1s1/2  1/2  -1   2    -355.64714597      1761353.792     0.992
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980854      -154128.742    -0.999
   6   2s1/2  1/2  -1   2     -38.15980483       154128.754     0.999
                                                      0.012    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244274       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244151        -8615.363    -0.333
   6   2p1/2 -1/2   1   5     -31.71542978       -45067.028     0.332
   6   2p3/2  1/2  -2   2     -31.29244028         8615.237     0.333
   6   2p1/2  1/2   1   2     -31.71543100        45067.152    -0.332
   6   2p3/2  3/2  -2   2     -31.29243905        25845.901     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107582       -21256.176    -1.000
   6   3s1/2  1/2  -1   3      -3.39106307        21256.189     1.000
                                                      0.014    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730968        -2974.432    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730502         -991.720    -0.333
   6   3p1/2 -1/2   1   5      -1.70556101        -5200.633     0.333
   6   3p3/2  1/2  -2   3      -1.65730036          991.237     0.333
   6   3p1/2  1/2   1   3      -1.70556564         5201.110    -0.333
   6   3p3/2  3/2  -2   3      -1.65729571         2974.437     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:  0.00000032

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466037     -2023733.583    -0.991
   7   1s1/2  1/2  -1   2    -392.05465929      2023733.578     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.01056620      -180158.270    -0.998
   7   2s1/2  1/2  -1   2     -43.01064203       180157.846     0.998
                                                     -0.424     0.000

   7   2p3/2 -3/2  -2   9     -35.61456425       -30276.010    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458395       -10091.031    -0.333
   7   2p1/2 -1/2   1   5     -36.13489286       -53014.171     0.332
   7   2p3/2  1/2  -2   3     -35.61460365        10092.952     0.333
   7   2p1/2  1/2   1   3     -36.13487358        53012.323    -0.332
   7   2p3/2  3/2  -2   2     -35.61462335        30275.938     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95332202       -25413.860    -1.000
   7   3s1/2  1/2  -1   3      -3.95351678        25414.007     1.000
                                                      0.147    -0.000

   7   3p3/2 -3/2  -2  14      -2.03449947        -3605.522    -1.000
   7   3p3/2 -1/2  -2   3      -2.03456250        -1198.742    -0.336
   7   3p1/2 -1/2   1   5      -2.09618492        -6335.976     0.336
   7   3p3/2  1/2  -2   3      -2.03462566         1204.980     0.330
   7   3p1/2  1/2   1   3      -2.09612153         6329.702    -0.330
   7   3p3/2  3/2  -2   3      -2.03468895         3605.559     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.281
                                      (S)            -0.282
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000038

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957059     -2312162.252    -0.990
   8   1s1/2  1/2  -1   2    -430.21957557      2312162.086     0.990
                                                     -0.167     0.000

   8   2s1/2 -1/2  -1   7     -48.06352442      -209113.150    -0.998
   8   2s1/2  1/2  -1   3     -48.06454849       209107.449     0.998
                                                     -5.702     0.000

   8   2p3/2 -3/2  -2   9     -40.11832544       -35187.306    -0.998
   8   2p3/2 -1/2  -2   3     -40.11859261       -11716.515    -0.334
   8   2p1/2 -1/2   1   5     -40.75245634       -61895.549     0.333
   8   2p3/2  1/2  -2   3     -40.11886000        11741.414     0.332
   8   2p1/2  1/2   1   3     -40.75219486        61871.628    -0.330
   8   2p3/2  3/2  -2   3     -40.11912761        35186.343     0.998
                                                      0.015     0.000

   8   3s1/2 -1/2  -1  11      -4.50082783       -29951.968    -1.000
   8   3s1/2  1/2  -1   3      -4.50322892        29954.450     1.000
                                                      2.482    -0.000

   8   3p3/2 -3/2  -2  14      -2.39317813        -4287.695    -1.000
   8   3p3/2 -1/2  -2   4      -2.39394024        -1394.279    -0.360
   8   3p1/2 -1/2   1   5      -2.47153691        -7603.673     0.360
   8   3p3/2  1/2  -2   4      -2.39471768         1467.630     0.306
   8   3p1/2  1/2   1   4      -2.47075589         7529.760    -0.306
   8   3p3/2  3/2  -2   3      -2.39551142         4288.256     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -3.371
                                      (S)            -3.386
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000228


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324759935
                  INT       -0.0324759935     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000254536
                  INT       -0.0000254536     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000006470
                  INT        0.0000006470     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240524574
                  INT       -0.0240524574     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000806809
                  INT       -0.0000806809     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000151658
                  INT       -0.0000151658     RAT   1.0000000000
 IT   3  charge   DNS        0.0010842457
                  INT        0.0010842457     RAT   1.0000000000
 IT   3  spin     DNS       -0.0005255382
                  INT       -0.0005255382     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000103445
                  INT        0.0000103445     RAT   1.0000000000
 IT   4  charge   DNS        0.0152226789
                  INT        0.0152226789     RAT   1.0000000000
 IT   4  spin     DNS       -0.0005791222
                  INT       -0.0005791222     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000018254
                  INT       -0.0000018254     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303167
                  INT       -0.0329303167     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000296302
                  INT       -0.0000296302     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000158
                  INT        0.0000000158     RAT   0.9999999956
 IT   6  charge   DNS       -0.0499936878
                  INT       -0.0499936878     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001300007
                  INT       -0.0001300007     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000029531
                  INT        0.0000029531     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436143699
                  INT       -0.0436143699     RAT   1.0000000000
 IT   7  spin     DNS        0.0000124391
                  INT        0.0000124391     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000110446
                  INT       -0.0000110446     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277689989
                  INT       -0.0277689989     RAT   1.0000000000
 IT   8  spin     DNS        0.0008845085
                  INT        0.0008845085     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000544346
                  INT       -0.0000544346     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000009566
 <SCF>:     TOTDOSEF    30.2883250124  TOTDOSEFX   30.2883250124

 <CHRDNS>:  TOTNOS       9.0000009566  DQ           0.0000009566
 <CHRDNS>:  TOTDOS      30.2883250124  TOTDOSX     30.2883250124


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000096 els.
 E_F CORRECTION     -0.00000003
 NEW FERMI ENERGY    0.69920475


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0002  -0.0001  -0.00000  0.00000    -0.26 s      0.00
  p    1.5605   1.5347    0.0022  -0.0001   0.00008 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0044   0.0001  -0.00022 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0010   0.0001  -0.00005  0.00000   -0.00
 sum   3.5358   2.9680    0.0078  -0.0000  -0.00019 -0.00000    -0.27 v+c   -0.27
 E_band         1.28631434 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.36 s      0.15
  p    2.6620   0.6619   -0.0032  -0.0001   0.00002 -0.00001    -0.01 ns    -0.00
  d   17.3146   2.6044   -0.1020  -0.0015   0.00481 -0.00006    -0.01 cor    0.14
  f    0.3788   0.0666    0.0009   0.0001  -0.00004  0.00000   -0.00
 sum  20.5210   3.8965   -0.1042  -0.0016   0.00479 -0.00006    -0.38 v+c   -0.23
 E_band         2.21885651 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0001  -0.0001  -0.00000  0.00000    -0.79 s      0.75
  p    2.4758   0.7278   -0.0017  -0.0002   0.00004 -0.00000    -0.00 ns    -0.00
  d   17.7890   3.5920   -0.0538  -0.0076   0.00176  0.00011     0.06 cor    0.75
  f    0.3654   0.0633    0.0009   0.0001  -0.00004  0.00000   -0.00
 sum  20.7908   4.9896   -0.0545  -0.0078   0.00176  0.00011    -0.73 v+c    0.01
 E_band         2.86839324 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0001  -0.0002  -0.00000  0.00000    -1.26 s      1.56
  p    2.4089   0.7692   -0.0010  -0.0003   0.00004 -0.00000    -0.00 ns    -0.01
  d   16.2499   4.5988    0.0400  -0.0153  -0.00351  0.00013     0.11 cor    1.55
  f    0.3523   0.0605    0.0009   0.0001  -0.00004  0.00000   -0.00
 sum  19.1711   6.0683    0.0400  -0.0158  -0.00351  0.00013    -1.14 v+c    0.41
 E_band         3.50216606 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0010   0.0001  -0.00000 -0.00000     0.20 s      0.01
  p    1.4919   1.5392    0.0024  -0.0000  -0.00004  0.00000     0.00 ns    -0.00
  d    1.9190   0.3695   -0.0019  -0.0002   0.00017 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   3.9889   3.0118    0.0012  -0.0003   0.00015  0.00000     0.20 v+c    0.21
 E_band         1.26495872 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0008  -0.0000  -0.00000  0.00000    -0.09 s      0.03
  p    2.0715   0.7246    0.0012  -0.0002  -0.00005  0.00000     0.00 ns    -0.00
  d   11.9300   2.5905    0.0373  -0.0003  -0.00170  0.00002     0.00 cor    0.03
  f    0.3698   0.0687   -0.0002  -0.0001   0.00002 -0.00000    0.00
 sum  14.5881   3.9358    0.0391  -0.0007  -0.00174  0.00002    -0.08 v+c   -0.04
 E_band         2.16196746 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0008   0.0000  -0.00000 -0.00000     0.16 s     -0.28
  p    1.9746   0.7830    0.0015  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d   16.7906   3.5852    0.0676   0.0029  -0.00216 -0.00008    -0.03 cor   -0.28
  f    0.3550   0.0657   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  19.3393   5.0266    0.0696   0.0027  -0.00220 -0.00008     0.13 v+c   -0.15
 E_band         2.80457572 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0008   0.0003  -0.00000 -0.00000     1.95 s     -3.39
  p    1.9595   0.8148    0.0010   0.0003  -0.00005 -0.00000    -0.01 ns     0.01
  d   21.2787   4.6079    0.0815   0.0336   0.01127 -0.00047    -0.32 cor   -3.37
  f    0.3409   0.0627   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.8040   6.1069    0.0832   0.0342   0.01124 -0.00047     1.62 v+c   -1.75
 E_band         3.45570409 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2883   9.0000             0.0024           -0.00007
 E_band         4.88406573 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968040753590010     
 <SCF>:   QEL    21.896543701352677     
 <SCF>:   QEL    22.989640054383042     
 <SCF>:   QEL    24.068281431994819     
 <SCF>:   QEL    13.011770522515633     
 <SCF>:   QEL    21.935751340619188     
 <SCF>:   QEL    23.026558276611180     
 <SCF>:   QEL    24.106873965279167     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211419

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  3.5400D-06     B =  4.0590D-06
     rms-error for type  2:  V =  7.8043D-06     B =  8.9739D-06
     rms-error for type  3:  V =  6.2784D-06     B =  2.7186D-05
     rms-error for type  4:  V =  3.1720D-06     B =  3.5573D-05
     rms-error for type  5:  V =  6.5254D-06     B =  4.6224D-06
     rms-error for type  6:  V =  3.2666D-06     B =  4.6826D-06
     rms-error for type  7:  V =  2.8416D-06     B =  7.2160D-06
     rms-error for type  8:  V =  1.4860D-06     B =  3.5138D-05
     iter. 147     average:  V =  7.8043D-06     B =  3.5573D-05

     execution time for last iteration        13.575 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 147 ERR 0.780E-05 0.356E-04 EF  0.69920 -0.00000 D  30.288 M   0.0024  -0.0001
     ETOT      -3090.30211419    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388231     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622562     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689053
          Ti     2  22   2  p  3/2     -31.266053     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.031522     2     2    core     -
          V      3  23   2  s  1/2     -42.986889     2     4    core     -
          V      3  23   2  p  1/2     -36.111244
          V      3  23   2  p  3/2     -35.590952     6    10    core     -
          V      3  23   3  s  1/2      -3.933661     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016046     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204708     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050072     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738291
          Cr     4  24   2  p  3/2     -40.104699     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489616     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459314
          Cr     4  24   3  p  3/2      -2.382605     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647147     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292441     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391069     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657303     6    18    core     -

          V      7  23   1  s  1/2    -392.054660     2     2    core     -
          V      7  23   2  s  1/2     -43.010604     2     4    core     -
          V      7  23   2  p  1/2     -36.134883
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096153
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219574     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064037     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752326
          Cr     8  24   2  p  3/2     -40.118727     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502028     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471131
          Cr     8  24   3  p  3/2      -2.394345     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823227      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38822925       345271.654     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162352       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162018        23337.708     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238523        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238392        -1181.462    -0.333
   1   2p1/2 -1/2   1   5      -3.99470634        -6005.315     0.333
   1   2p3/2  1/2  -2   2      -3.96238261         1181.221     0.333
   1   2p1/2  1/2   1   2      -3.99470765         6005.555    -0.333
   1   2p3/2  3/2  -2   2      -3.96238130         3544.024     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    -355.62256271     -1761355.430    -0.992
   2   1s1/2  1/2  -1   2    -355.62256190      1761355.433     0.992
                                                      0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.13322415      -154129.718    -0.999
   2   2s1/2  1/2  -1   2     -38.13319173       154129.891     0.999
                                                      0.173    -0.000

   2   2p3/2 -3/2  -2  10     -31.26606601       -25846.420    -0.998
   2   2p3/2 -1/2  -2   4     -31.26605739        -8615.920    -0.333
   2   2p1/2 -1/2   1   5     -31.68904900       -45067.617     0.332
   2   2p3/2  1/2  -2   3     -31.26604876         8615.037     0.333
   2   2p1/2  1/2   1   3     -31.68905746        45068.471    -0.332
   2   2p3/2  3/2  -2   2     -31.26604013        25846.449     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37054383       -21222.677    -1.000
   2   3s1/2  1/2  -1   3      -3.37045007        21222.644     1.000
                                                     -0.033     0.000

   2   3p3/2 -3/2  -2  14      -1.63852170        -2966.698    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849091         -990.500    -0.332
   2   3p1/2 -1/2   1   5      -1.68656290        -5186.070     0.331
   2   3p3/2  1/2  -2   3      -1.63846016          987.305     0.335
   2   3p1/2  1/2   1   3      -1.68659371         5189.273    -0.335
   2   3p3/2  3/2  -2   3      -1.63842945         2966.689     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.143
                                      (S)             0.144
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000065

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152293     -2023733.291    -0.991
   3   1s1/2  1/2  -1   2    -392.03152150      2023733.317     0.991
                                                      0.026    -0.000

   3   2s1/2 -1/2  -1   7     -42.98698353      -180157.437    -0.998
   3   2s1/2  1/2  -1   3     -42.98679414       180158.477     0.998
                                                      1.040    -0.000

   3   2p3/2 -3/2  -2   9     -35.59102660       -30276.012    -0.998
   3   2p3/2 -1/2  -2   3     -35.59097684       -10094.460    -0.332
   3   2p1/2 -1/2   1   5     -36.11121989       -53011.144     0.332
   3   2p3/2  1/2  -2   3     -35.59092709        10089.608     0.333
   3   2p1/2  1/2   1   3     -36.11126861        53015.818    -0.332
   3   2p3/2  3/2  -2   2     -35.59087735        30276.188     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93390678       -25388.829    -1.000
   3   3s1/2  1/2  -1   3      -3.93341460        25388.504     1.000
                                                     -0.325     0.000

   3   3p3/2 -3/2  -2  14      -2.01628669        -3599.419    -1.000
   3   3p3/2 -1/2  -2   4      -2.01612531        -1207.814    -0.326
   3   3p1/2 -1/2   1   5      -2.07739860        -6314.321     0.326
   3   3p3/2  1/2  -2   3      -2.01596478         1191.954     0.340
   3   3p1/2  1/2   1   3      -2.07755961         6330.256    -0.340
   3   3p3/2  3/2  -2   3      -2.01580509         3599.343     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.737
                                      (S)             0.741
  *********************************************************


          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    -430.20471020     -2312159.456    -0.990
   4   1s1/2  1/2  -1   2    -430.20470646      2312159.534     0.990
                                                      0.078    -0.000

   4   2s1/2 -1/2  -1   7     -48.05030383      -209107.775    -0.998
   4   2s1/2  1/2  -1   3     -48.04984107       209110.345     0.998
                                                      2.570    -0.000

   4   2p3/2 -3/2  -2   9     -40.10488025       -35186.296    -0.998
   4   2p3/2 -1/2  -2   3     -40.10475920       -11734.476    -0.332
   4   2p1/2 -1/2   1   5     -40.73823194       -61877.644     0.331
   4   2p3/2  1/2  -2   3     -40.10463820        11723.208     0.333
   4   2p1/2  1/2   1   3     -40.73835028        61888.471    -0.332
   4   2p3/2  3/2  -2   3     -40.10451724        35186.730     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.49015957       -29940.633    -1.000
   4   3s1/2  1/2  -1   3      -4.48907187        29939.524     1.000
                                                     -1.109     0.000

   4   3p3/2 -3/2  -2  14      -2.38313341        -4284.593    -1.000
   4   3p3/2 -1/2  -2   4      -2.38277763        -1445.112    -0.321
   4   3p1/2 -1/2   1   5      -2.45913989        -7545.339     0.321
   4   3p3/2  1/2  -2   3      -2.38242514         1411.870     0.345
   4   3p1/2  1/2   1   3      -2.45949398         7578.831    -0.345
   4   3p3/2  3/2  -2   3      -2.38207586         4284.343     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.532
                                      (S)             1.539
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000126

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085327      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085445       345275.143     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831504       -23350.205    -1.000
   5   2s1/2  1/2  -1   2      -6.76831577        23350.208     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924631        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924655        -1182.316    -0.333
   5   2p1/2 -1/2   1   6      -4.01159987        -6010.472     0.333
   5   2p3/2  1/2  -2   3      -3.97924679         1182.360     0.333
   5   2p1/2  1/2   1   3      -4.01159962         6010.427    -0.333
   5   2p3/2  3/2  -2   2      -3.97924703         3547.015     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    -355.64714805     -1761353.784    -0.992
   6   1s1/2  1/2  -1   2    -355.64714628      1761353.792     0.992
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980872      -154128.742    -0.999
   6   2s1/2  1/2  -1   2     -38.15980496       154128.754     0.999
                                                      0.012    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244292       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244169        -8615.364    -0.333
   6   2p1/2 -1/2   1   5     -31.71542995       -45067.027     0.332
   6   2p3/2  1/2  -2   2     -31.29244045         8615.237     0.333
   6   2p1/2  1/2   1   2     -31.71543118        45067.153    -0.332
   6   2p3/2  3/2  -2   2     -31.29243921        25845.902     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107591       -21256.176    -1.000
   6   3s1/2  1/2  -1   3      -3.39106304        21256.189     1.000
                                                      0.013    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730977        -2974.432    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730507         -991.722    -0.333
   6   3p1/2 -1/2   1   5      -1.70556102        -5200.631     0.333
   6   3p3/2  1/2  -2   3      -1.65730038          991.235     0.333
   6   3p1/2  1/2   1   3      -1.70556569         5201.112    -0.333
   6   3p3/2  3/2  -2   3      -1.65729569         2974.437     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:  0.00000032

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466071     -2023733.583    -0.991
   7   1s1/2  1/2  -1   2    -392.05465964      2023733.579     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01056692      -180158.267    -0.998
   7   2s1/2  1/2  -1   2     -43.01064169       180157.849     0.998
                                                     -0.418     0.000

   7   2p3/2 -3/2  -2   9     -35.61456487       -30276.009    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458429       -10091.044    -0.333
   7   2p1/2 -1/2   1   5     -36.13489293       -53014.158     0.332
   7   2p3/2  1/2  -2   3     -35.61460372        10092.938     0.333
   7   2p1/2  1/2   1   3     -36.13487393        53012.336    -0.332
   7   2p3/2  3/2  -2   2     -35.61462314        30275.938     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95332342       -25413.862    -1.000
   7   3s1/2  1/2  -1   3      -3.95351546        25414.006     1.000
                                                      0.145    -0.000

   7   3p3/2 -3/2  -2  14      -2.03450084        -3605.523    -1.000
   7   3p3/2 -1/2  -2   3      -2.03456299        -1198.785    -0.336
   7   3p1/2 -1/2   1   5      -2.09618451        -6335.932     0.336
   7   3p3/2  1/2  -2   3      -2.03462526         1204.936     0.331
   7   3p1/2  1/2   1   3      -2.09612201         6329.746    -0.330
   7   3p3/2  3/2  -2   3      -2.03468766         3605.559     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.277
                                      (S)            -0.278
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000037

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957127     -2312162.252    -0.990
   8   1s1/2  1/2  -1   2    -430.21957620      2312162.087     0.990
                                                     -0.165     0.000

   8   2s1/2 -1/2  -1   7     -48.06353036      -209113.120    -0.998
   8   2s1/2  1/2  -1   3     -48.06454346       209107.480     0.998
                                                     -5.641     0.000

   8   2p3/2 -3/2  -2   9     -40.11833021       -35187.301    -0.998
   8   2p3/2 -1/2  -2   3     -40.11859452       -11716.648    -0.334
   8   2p1/2 -1/2   1   5     -40.75245541       -61895.422     0.333
   8   2p3/2  1/2  -2   3     -40.11885905        11741.280     0.332
   8   2p1/2  1/2   1   3     -40.75219674        61871.757    -0.330
   8   2p3/2  3/2  -2   3     -40.11912379        35186.348     0.998
                                                      0.014     0.000

   8   3s1/2 -1/2  -1  11      -4.50084078       -29951.982    -1.000
   8   3s1/2  1/2  -1   3      -4.50321611        29954.438     1.000
                                                      2.456    -0.000

   8   3p3/2 -3/2  -2  14      -2.39319071        -4287.698    -1.000
   8   3p3/2 -1/2  -2   4      -2.39394480        -1394.638    -0.360
   8   3p1/2 -1/2   1   5      -2.47153244        -7603.311     0.359
   8   3p3/2  1/2  -2   4      -2.39471390         1467.201     0.306
   8   3p1/2  1/2   1   4      -2.47075980         7530.192    -0.306
   8   3p3/2  3/2  -2   3      -2.39549895         4288.253     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -3.335
                                      (S)            -3.349
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000225


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324759959
                  INT       -0.0324759959     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000251855
                  INT       -0.0000251855     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000006399
                  INT        0.0000006399     RAT   1.0000000001
 IT   2  charge   DNS       -0.0240523718
                  INT       -0.0240523718     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000797786
                  INT       -0.0000797786     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000150088
                  INT       -0.0000150088     RAT   1.0000000000
 IT   3  charge   DNS        0.0010842803
                  INT        0.0010842803     RAT   1.0000000000
 IT   3  spin     DNS       -0.0005196534
                  INT       -0.0005196534     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000102201
                  INT        0.0000102201     RAT   1.0000000000
 IT   4  charge   DNS        0.0152227609
                  INT        0.0152227609     RAT   1.0000000000
 IT   4  spin     DNS       -0.0005726199
                  INT       -0.0005726199     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000018002
                  INT       -0.0000018002     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303120
                  INT       -0.0329303120     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000293095
                  INT       -0.0000293095     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000150
                  INT        0.0000000150     RAT   0.9999999996
 IT   6  charge   DNS       -0.0499936711
                  INT       -0.0499936711     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001286269
                  INT       -0.0001286269     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000029150
                  INT        0.0000029150     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436143881
                  INT       -0.0436143881     RAT   1.0000000000
 IT   7  spin     DNS        0.0000120425
                  INT        0.0000120425     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000109170
                  INT       -0.0000109170     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277691904
                  INT       -0.0277691904     RAT   1.0000000000
 IT   8  spin     DNS        0.0008746535
                  INT        0.0008746535     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000538423
                  INT       -0.0000538423     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002102
 <SCF>:     TOTDOSEF    30.2883269035  TOTDOSEFX   30.2883269035

 <CHRDNS>:  TOTNOS       9.0000002102  DQ           0.0000002102
 <CHRDNS>:  TOTDOS      30.2883269035  TOTDOSX     30.2883269035


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000021 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69920475


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0002  -0.0001  -0.00000  0.00000    -0.26 s      0.00
  p    1.5605   1.5347    0.0022  -0.0001   0.00008 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0044   0.0001  -0.00022 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0010   0.0001  -0.00005  0.00000   -0.00
 sum   3.5358   2.9680    0.0078  -0.0000  -0.00019 -0.00000    -0.26 v+c   -0.26
 E_band         1.28631430 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.36 s      0.14
  p    2.6620   0.6619   -0.0032  -0.0001   0.00002 -0.00001    -0.01 ns    -0.00
  d   17.3146   2.6044   -0.1008  -0.0015   0.00476 -0.00006    -0.01 cor    0.14
  f    0.3788   0.0666    0.0009   0.0001  -0.00004  0.00000   -0.00
 sum  20.5210   3.8965   -0.1030  -0.0015   0.00474 -0.00006    -0.37 v+c   -0.23
 E_band         2.21885687 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0001  -0.0001  -0.00000  0.00000    -0.78 s      0.74
  p    2.4758   0.7278   -0.0017  -0.0002   0.00004 -0.00000    -0.00 ns    -0.00
  d   17.7890   3.5920   -0.0532  -0.0075   0.00175  0.00011     0.06 cor    0.74
  f    0.3654   0.0633    0.0009   0.0001  -0.00004  0.00000   -0.00
 sum  20.7908   4.9896   -0.0539  -0.0078   0.00175  0.00011    -0.73 v+c    0.01
 E_band         2.86839344 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0001  -0.0002  -0.00000  0.00000    -1.24 s      1.54
  p    2.4089   0.7692   -0.0010  -0.0003   0.00004 -0.00000    -0.00 ns    -0.01
  d   16.2499   4.5988    0.0395  -0.0151  -0.00347  0.00013     0.11 cor    1.53
  f    0.3523   0.0605    0.0009   0.0001  -0.00004  0.00000   -0.00
 sum  19.1711   6.0683    0.0395  -0.0156  -0.00346  0.00013    -1.13 v+c    0.40
 E_band         3.50216633 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0009   0.0001  -0.00000 -0.00000     0.20 s      0.01
  p    1.4919   1.5392    0.0024  -0.0000  -0.00004  0.00000     0.00 ns    -0.00
  d    1.9190   0.3695   -0.0019  -0.0002   0.00017 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   3.9889   3.0118    0.0011  -0.0003   0.00014  0.00000     0.20 v+c    0.21
 E_band         1.26495874 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0008  -0.0000  -0.00000  0.00000    -0.09 s      0.03
  p    2.0715   0.7246    0.0012  -0.0002  -0.00005  0.00000     0.00 ns    -0.00
  d   11.9300   2.5905    0.0369  -0.0003  -0.00168  0.00002     0.00 cor    0.03
  f    0.3698   0.0687   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  14.5881   3.9358    0.0387  -0.0006  -0.00172  0.00002    -0.08 v+c   -0.04
 E_band         2.16196755 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0008   0.0000  -0.00000 -0.00000     0.15 s     -0.28
  p    1.9746   0.7830    0.0014  -0.0001  -0.00005  0.00000     0.00 ns     0.00
  d   16.7906   3.5852    0.0668   0.0028  -0.00213 -0.00008    -0.03 cor   -0.28
  f    0.3550   0.0657   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  19.3392   5.0266    0.0688   0.0026  -0.00217 -0.00008     0.12 v+c   -0.15
 E_band         2.80457568 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0008   0.0003  -0.00000 -0.00000     1.93 s     -3.35
  p    1.9595   0.8148    0.0010   0.0003  -0.00005 -0.00000    -0.01 ns     0.01
  d   21.2787   4.6079    0.0806   0.0333   0.01115 -0.00047    -0.32 cor   -3.33
  f    0.3409   0.0627   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.8040   6.1069    0.0822   0.0339   0.01112 -0.00047     1.60 v+c   -1.73
 E_band         3.45570356 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2883   9.0000             0.0023           -0.00007
 E_band         4.88406577 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968040694300189     
 <SCF>:   QEL    21.896544298275522     
 <SCF>:   QEL    22.989640422416681     
 <SCF>:   QEL    24.068281806204059     
 <SCF>:   QEL    13.011770673676947     
 <SCF>:   QEL    21.935751542695350     
 <SCF>:   QEL    23.026558301518318     
 <SCF>:   QEL    24.106872625796623     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211419

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  7.7542D-07     B =  3.8239D-06
     rms-error for type  2:  V =  2.5855D-06     B =  7.9079D-06
     rms-error for type  3:  V =  3.9136D-06     B =  2.6321D-05
     rms-error for type  4:  V =  5.3991D-06     B =  3.5006D-05
     rms-error for type  5:  V =  2.6334D-06     B =  4.4465D-06
     rms-error for type  6:  V =  2.5017D-06     B =  4.3333D-06
     rms-error for type  7:  V =  5.2967D-06     B =  6.9647D-06
     rms-error for type  8:  V =  1.4089D-05     B =  3.4656D-05
     iter. 148     average:  V =  1.4089D-05     B =  3.5006D-05

     execution time for last iteration        13.727 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 148 ERR 0.141E-04 0.350E-04 EF  0.69920 -0.00000 D  30.288 M   0.0023  -0.0001
     ETOT      -3090.30211419    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388231     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.031524     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111245
          V      3  23   2  p  3/2     -35.590953     6    10    core     -
          V      3  23   3  s  1/2      -3.933661     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016046     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204711     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050074     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738292
          Cr     4  24   2  p  3/2     -40.104700     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489616     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459314
          Cr     4  24   3  p  3/2      -2.382605     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768315     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292441     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705563
          Ti     6  22   3  p  3/2      -1.657303     6    18    core     -

          V      7  23   1  s  1/2    -392.054661     2     2    core     -
          V      7  23   2  s  1/2     -43.010605     2     4    core     -
          V      7  23   2  p  1/2     -36.134884
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953419     2    12    core     -
          V      7  23   3  p  1/2      -2.096153
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219576     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064038     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752327
          Cr     8  24   2  p  3/2     -40.118728     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502029     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471131
          Cr     8  24   3  p  3/2      -2.394345     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823247      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38822947       345271.654     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162350       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162019        23337.708     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238522        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238392        -1181.460    -0.333
   1   2p1/2 -1/2   1   5      -3.99470636        -6005.316     0.333
   1   2p3/2  1/2  -2   2      -3.96238262         1181.222     0.333
   1   2p1/2  1/2   1   2      -3.99470766         6005.554    -0.333
   1   2p3/2  3/2  -2   2      -3.96238132         3544.024     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    -355.62256433     -1761355.431    -0.992
   2   1s1/2  1/2  -1   2    -355.62256353      1761355.435     0.992
                                                      0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.13322465      -154129.720    -0.999
   2   2s1/2  1/2  -1   2     -38.13319250       154129.892     0.999
                                                      0.172    -0.000

   2   2p3/2 -3/2  -2  10     -31.26606665       -25846.420    -0.998
   2   2p3/2 -1/2  -2   4     -31.26605809        -8615.916    -0.333
   2   2p1/2 -1/2   1   5     -31.68904978       -45067.622     0.332
   2   2p3/2  1/2  -2   3     -31.26604954         8615.040     0.333
   2   2p1/2  1/2   1   3     -31.68905818        45068.468    -0.332
   2   2p3/2  3/2  -2   2     -31.26604098        25846.449     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37054346       -21222.678    -1.000
   2   3s1/2  1/2  -1   3      -3.37045049        21222.645     1.000
                                                     -0.033     0.000

   2   3p3/2 -3/2  -2  14      -1.63852133        -2966.698    -1.000
   2   3p3/2 -1/2  -2   4      -1.63849080         -990.486    -0.332
   2   3p1/2 -1/2   1   5      -1.68656305        -5186.084     0.331
   2   3p3/2  1/2  -2   3      -1.63846031          987.318     0.335
   2   3p1/2  1/2   1   3      -1.68659359         5189.260    -0.335
   2   3p3/2  3/2  -2   3      -1.63842986         2966.689     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.141
                                      (S)             0.142
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000065

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152462     -2023733.292    -0.991
   3   1s1/2  1/2  -1   2    -392.03152321      2023733.318     0.991
                                                      0.026    -0.000

   3   2s1/2 -1/2  -1   7     -42.98698348      -180157.443    -0.998
   3   2s1/2  1/2  -1   3     -42.98679559       180158.475     0.998
                                                      1.032    -0.000

   3   2p3/2 -3/2  -2   9     -35.59102682       -30276.013    -0.998
   3   2p3/2 -1/2  -2   3     -35.59097745       -10094.441    -0.332
   3   2p1/2 -1/2   1   5     -36.11122090       -53011.164     0.332
   3   2p3/2  1/2  -2   3     -35.59092810        10089.628     0.333
   3   2p1/2  1/2   1   3     -36.11126924        53015.800    -0.332
   3   2p3/2  3/2  -2   2     -35.59087875        30276.188     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93390489       -25388.828    -1.000
   3   3s1/2  1/2  -1   3      -3.93341659        25388.506     1.000
                                                     -0.322     0.000

   3   3p3/2 -3/2  -2  14      -2.01628483        -3599.419    -1.000
   3   3p3/2 -1/2  -2   4      -2.01612473        -1207.751    -0.326
   3   3p1/2 -1/2   1   5      -2.07739926        -6314.385     0.326
   3   3p3/2  1/2  -2   3      -2.01596547         1192.015     0.340
   3   3p1/2  1/2   1   3      -2.07755900         6330.195    -0.340
   3   3p3/2  3/2  -2   3      -2.01580703         3599.343     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.732
                                      (S)             0.736
  *********************************************************


          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    -430.20471273     -2312159.459    -0.990
   4   1s1/2  1/2  -1   2    -430.20470902      2312159.536     0.990
                                                      0.077    -0.000

   4   2s1/2 -1/2  -1   7     -48.05030290      -209107.789    -0.998
   4   2s1/2  1/2  -1   3     -48.04984412       209110.337     0.998
                                                      2.548    -0.000

   4   2p3/2 -3/2  -2   9     -40.10487992       -35186.298    -0.998
   4   2p3/2 -1/2  -2   3     -40.10475992       -11734.428    -0.332
   4   2p1/2 -1/2   1   5     -40.73823370       -61877.692     0.331
   4   2p3/2  1/2  -2   3     -40.10463996        11723.257     0.333
   4   2p1/2  1/2   1   3     -40.73835102        61888.426    -0.332
   4   2p3/2  3/2  -2   3     -40.10452004        35186.728     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49015495       -29940.629    -1.000
   4   3s1/2  1/2  -1   3      -4.48907662        29939.530     1.000
                                                     -1.099     0.000

   4   3p3/2 -3/2  -2  14      -2.38312891        -4284.592    -1.000
   4   3p3/2 -1/2  -2   4      -2.38277622        -1444.963    -0.321
   4   3p1/2 -1/2   1   5      -2.45914142        -7545.490     0.321
   4   3p3/2  1/2  -2   3      -2.38242677         1412.008     0.345
   4   3p1/2  1/2   1   3      -2.45949245         7578.693    -0.345
   4   3p3/2  3/2  -2   3      -2.38208047         4284.344     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.519
                                      (S)             1.526
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000125

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085332      -345275.140    -0.997
   5   1s1/2  1/2  -1   2    -109.41085448       345275.143     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831508       -23350.205    -1.000
   5   2s1/2  1/2  -1   2      -6.76831580        23350.208     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924634        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924658        -1182.316    -0.333
   5   2p1/2 -1/2   1   6      -4.01159990        -6010.472     0.333
   5   2p3/2  1/2  -2   3      -3.97924682         1182.360     0.333
   5   2p1/2  1/2   1   3      -4.01159966         6010.428    -0.333
   5   2p3/2  3/2  -2   2      -3.97924706         3547.015     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    -355.64714873     -1761353.785    -0.992
   6   1s1/2  1/2  -1   2    -355.64714698      1761353.792     0.992
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980895      -154128.743    -0.999
   6   2s1/2  1/2  -1   2     -38.15980523       154128.755     0.999
                                                      0.012    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244320       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244198        -8615.363    -0.333
   6   2p1/2 -1/2   1   5     -31.71543025       -45067.028     0.332
   6   2p3/2  1/2  -2   2     -31.29244075         8615.237     0.333
   6   2p1/2  1/2   1   2     -31.71543147        45067.152    -0.332
   6   2p3/2  3/2  -2   2     -31.29243953        25845.902     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107587       -21256.176    -1.000
   6   3s1/2  1/2  -1   3      -3.39106314        21256.189     1.000
                                                      0.013    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730972        -2974.432    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730507         -991.719    -0.333
   6   3p1/2 -1/2   1   5      -1.70556107        -5200.634     0.333
   6   3p3/2  1/2  -2   3      -1.65730043          991.238     0.333
   6   3p1/2  1/2   1   3      -1.70556569         5201.109    -0.333
   6   3p3/2  3/2  -2   3      -1.65729579         2974.437     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:  0.00000032

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466157     -2023733.584    -0.991
   7   1s1/2  1/2  -1   2    -392.05466051      2023733.579     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01056763      -180158.266    -0.998
   7   2s1/2  1/2  -1   2     -43.01064164       180157.852     0.998
                                                     -0.414     0.000

   7   2p3/2 -3/2  -2   9     -35.61456555       -30276.009    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458478       -10091.054    -0.333
   7   2p1/2 -1/2   1   5     -36.13489323       -53014.149     0.332
   7   2p3/2  1/2  -2   3     -35.61460401        10092.929     0.333
   7   2p1/2  1/2   1   3     -36.13487441        53012.345    -0.332
   7   2p3/2  3/2  -2   2     -35.61462324        30275.939     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95332443       -25413.863    -1.000
   7   3s1/2  1/2  -1   3      -3.95351453        25414.006     1.000
                                                      0.143    -0.000

   7   3p3/2 -3/2  -2  14      -2.03450181        -3605.523    -1.000
   7   3p3/2 -1/2  -2   3      -2.03456334        -1198.816    -0.336
   7   3p1/2 -1/2   1   5      -2.09618423        -6335.902     0.336
   7   3p3/2  1/2  -2   3      -2.03462498         1204.905     0.331
   7   3p1/2  1/2   1   3      -2.09612236         6329.778    -0.330
   7   3p3/2  3/2  -2   3      -2.03468675         3605.558     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.274
                                      (S)            -0.275
  *********************************************************


          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    -430.21957357     -2312162.253    -0.990
   8   1s1/2  1/2  -1   2    -430.21957846      2312162.090     0.990
                                                     -0.163     0.000

   8   2s1/2 -1/2  -1   7     -48.06353562      -209113.099    -0.998
   8   2s1/2  1/2  -1   3     -48.06454004       209107.507     0.998
                                                     -5.592     0.000

   8   2p3/2 -3/2  -2   9     -40.11833469       -35187.298    -0.998
   8   2p3/2 -1/2  -2   3     -40.11859674       -11716.754    -0.334
   8   2p1/2 -1/2   1   5     -40.75245539       -61895.322     0.333
   8   2p3/2  1/2  -2   3     -40.11885900        11741.175     0.332
   8   2p1/2  1/2   1   3     -40.75219894        61871.860    -0.331
   8   2p3/2  3/2  -2   3     -40.11912147        35186.353     0.998
                                                      0.014     0.000

   8   3s1/2 -1/2  -1  11      -4.50085106       -29951.993    -1.000
   8   3s1/2  1/2  -1   3      -4.50320604        29954.428     1.000
                                                      2.435    -0.000

   8   3p3/2 -3/2  -2  14      -2.39320070        -4287.700    -1.000
   8   3p3/2 -1/2  -2   4      -2.39394846        -1394.922    -0.359
   8   3p1/2 -1/2   1   5      -2.47152898        -7603.025     0.359
   8   3p3/2  1/2  -2   4      -2.39471098         1466.863     0.306
   8   3p1/2  1/2   1   4      -2.47076295         7530.533    -0.306
   8   3p3/2  3/2  -2   3      -2.39548917         4288.251     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -3.306
                                      (S)            -3.321
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000224


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324760023
                  INT       -0.0324760023     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000249652
                  INT       -0.0000249652     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000006343
                  INT        0.0000006343     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240523104
                  INT       -0.0240523104     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000791157
                  INT       -0.0000791157     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000148777
                  INT       -0.0000148777     RAT   1.0000000000
 IT   3  charge   DNS        0.0010842897
                  INT        0.0010842897     RAT   1.0000000000
 IT   3  spin     DNS       -0.0005152593
                  INT       -0.0005152593     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000101369
                  INT        0.0000101369     RAT   1.0000000000
 IT   4  charge   DNS        0.0152227890
                  INT        0.0152227890     RAT   1.0000000000
 IT   4  spin     DNS       -0.0005676896
                  INT       -0.0005676896     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000017829
                  INT       -0.0000017829     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303113
                  INT       -0.0329303113     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000290575
                  INT       -0.0000290575     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000147
                  INT        0.0000000147     RAT   1.0000000037
 IT   6  charge   DNS       -0.0499936719
                  INT       -0.0499936719     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001275168
                  INT       -0.0001275168     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000028906
                  INT        0.0000028906     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436144138
                  INT       -0.0436144138     RAT   1.0000000000
 IT   7  spin     DNS        0.0000119150
                  INT        0.0000119150     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000108187
                  INT       -0.0000108187     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277693099
                  INT       -0.0277693099     RAT   1.0000000000
 IT   8  spin     DNS        0.0008672099
                  INT        0.0008672099     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000533799
                  INT       -0.0000533799     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001022
 <SCF>:     TOTDOSEF    30.2883253391  TOTDOSEFX   30.2883253391

 <CHRDNS>:  TOTNOS       9.0000001022  DQ           0.0000001022
 <CHRDNS>:  TOTDOS      30.2883253391  TOTDOSX     30.2883253391


 *******************************************************************************

 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    0.69920474


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0002  -0.0001  -0.00000  0.00000    -0.26 s      0.00
  p    1.5605   1.5347    0.0022  -0.0001   0.00008 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0044   0.0001  -0.00021 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0009   0.0001  -0.00005  0.00000   -0.00
 sum   3.5358   2.9680    0.0077  -0.0000  -0.00018 -0.00000    -0.26 v+c   -0.26
 E_band         1.28631425 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.35 s      0.14
  p    2.6620   0.6619   -0.0031  -0.0001   0.00002 -0.00001    -0.01 ns    -0.00
  d   17.3146   2.6044   -0.1000  -0.0015   0.00472 -0.00006    -0.01 cor    0.14
  f    0.3788   0.0666    0.0009   0.0001  -0.00004  0.00000   -0.00
 sum  20.5210   3.8965   -0.1021  -0.0015   0.00470 -0.00006    -0.37 v+c   -0.23
 E_band         2.21885680 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0001  -0.0001  -0.00000  0.00000    -0.77 s      0.74
  p    2.4758   0.7278   -0.0017  -0.0002   0.00004 -0.00000    -0.00 ns    -0.00
  d   17.7890   3.5920   -0.0527  -0.0074   0.00173  0.00011     0.06 cor    0.73
  f    0.3654   0.0633    0.0009   0.0001  -0.00004  0.00000   -0.00
 sum  20.7908   4.9896   -0.0534  -0.0077   0.00173  0.00010    -0.72 v+c    0.01
 E_band         2.86839333 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0001  -0.0002  -0.00000  0.00000    -1.23 s      1.53
  p    2.4089   0.7692   -0.0010  -0.0003   0.00004 -0.00000    -0.00 ns    -0.01
  d   16.2499   4.5988    0.0391  -0.0150  -0.00344  0.00013     0.11 cor    1.52
  f    0.3523   0.0605    0.0009   0.0001  -0.00004  0.00000   -0.00
 sum  19.1711   6.0683    0.0392  -0.0155  -0.00343  0.00013    -1.12 v+c    0.40
 E_band         3.50216627 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0009   0.0001  -0.00000 -0.00000     0.19 s      0.01
  p    1.4919   1.5392    0.0024  -0.0000  -0.00004  0.00000     0.00 ns    -0.00
  d    1.9190   0.3695   -0.0019  -0.0002   0.00017 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   3.9889   3.0118    0.0011  -0.0003   0.00014  0.00000     0.20 v+c    0.20
 E_band         1.26495875 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0008  -0.0000  -0.00000  0.00000    -0.09 s      0.03
  p    2.0715   0.7246    0.0012  -0.0002  -0.00005  0.00000     0.00 ns    -0.00
  d   11.9299   2.5905    0.0365  -0.0003  -0.00166  0.00002     0.00 cor    0.03
  f    0.3698   0.0687   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  14.5880   3.9358    0.0383  -0.0006  -0.00170  0.00002    -0.08 v+c   -0.04
 E_band         2.16196755 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0008   0.0000  -0.00000 -0.00000     0.15 s     -0.28
  p    1.9746   0.7830    0.0014  -0.0001  -0.00005  0.00000     0.00 ns     0.00
  d   16.7906   3.5852    0.0662   0.0028  -0.00211 -0.00008    -0.03 cor   -0.27
  f    0.3550   0.0657   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  19.3392   5.0266    0.0682   0.0026  -0.00215 -0.00008     0.12 v+c   -0.15
 E_band         2.80457567 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0008   0.0003  -0.00000 -0.00000     1.91 s     -3.32
  p    1.9595   0.8148    0.0010   0.0003  -0.00005 -0.00000    -0.01 ns     0.01
  d   21.2787   4.6079    0.0799   0.0330   0.01106 -0.00046    -0.32 cor   -3.31
  f    0.3409   0.0627   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.8041   6.1069    0.0815   0.0336   0.01102 -0.00046     1.59 v+c   -1.72
 E_band         3.45570403 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2883   9.0000             0.0023           -0.00007
 E_band         4.88406581 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968040603281109     
 <SCF>:   QEL    21.896544146922341     
 <SCF>:   QEL    22.989640270605946     
 <SCF>:   QEL    24.068281602583546     
 <SCF>:   QEL    13.011770718677534     
 <SCF>:   QEL    21.935751556896353     
 <SCF>:   QEL    23.026558312546172     
 <SCF>:   QEL    24.106873176631421     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211419

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  9.2140D-07     B =  3.7912D-06
     rms-error for type  2:  V =  3.2881D-06     B =  7.8168D-06
     rms-error for type  3:  V =  4.3100D-06     B =  2.6486D-05
     rms-error for type  4:  V =  4.2194D-06     B =  3.4820D-05
     rms-error for type  5:  V =  3.1273D-06     B =  4.4117D-06
     rms-error for type  6:  V =  1.5220D-06     B =  4.3375D-06
     rms-error for type  7:  V =  3.9556D-06     B =  6.6231D-06
     rms-error for type  8:  V =  8.8033D-06     B =  3.4193D-05
     iter. 149     average:  V =  8.8033D-06     B =  3.4820D-05

     execution time for last iteration        13.657 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 149 ERR 0.880E-05 0.348E-04 EF  0.69920 -0.00000 D  30.288 M   0.0023  -0.0001
     ETOT      -3090.30211419    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388231     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622566     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689055
          Ti     2  22   2  p  3/2     -31.266055     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638476     6    18    core     -

          V      3  23   1  s  1/2    -392.031526     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933661     2    12    core     -
          V      3  23   3  p  1/2      -2.077478
          V      3  23   3  p  3/2      -2.016046     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204715     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738295
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489616     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459314
          Cr     4  24   3  p  3/2      -2.382605     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011600
          Al     5  13   2  p  3/2      -3.979247     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647150     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657303     6    18    core     -

          V      7  23   1  s  1/2    -392.054663     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614595     6    10    core     -
          V      7  23   3  s  1/2      -3.953420     2    12    core     -
          V      7  23   3  p  1/2      -2.096153
          V      7  23   3  p  3/2      -2.034594     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219581     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064041     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752330
          Cr     8  24   2  p  3/2     -40.118731     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502029     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471131
          Cr     8  24   3  p  3/2      -2.394345     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823257      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38822972       345271.654     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162339       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162024        23337.708     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238510        -3544.024    -1.000
   1   2p3/2 -1/2  -2   4      -3.96238387        -1181.454    -0.333
   1   2p1/2 -1/2   1   5      -3.99470637        -6005.322     0.333
   1   2p3/2  1/2  -2   2      -3.96238264         1181.228     0.333
   1   2p1/2  1/2   1   2      -3.99470761         6005.548    -0.333
   1   2p3/2  3/2  -2   2      -3.96238140         3544.024     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    -355.62256633     -1761355.433    -0.992
   2   1s1/2  1/2  -1   1    -355.62256557      1761355.436     0.992
                                                      0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.13322451      -154129.727    -0.999
   2   2s1/2  1/2  -1   2     -38.13319413       154129.890     0.999
                                                      0.162    -0.000

   2   2p3/2 -3/2  -2  10     -31.26606682       -25846.422    -0.998
   2   2p3/2 -1/2  -2   4     -31.26605874        -8615.892    -0.333
   2   2p1/2 -1/2   1   5     -31.68905090       -45067.646     0.332
   2   2p3/2  1/2  -2   3     -31.26605065         8615.065     0.333
   2   2p1/2  1/2   1   3     -31.68905883        45068.446    -0.332
   2   2p3/2  3/2  -2   2     -31.26604257        25846.449     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37054089       -21222.678    -1.000
   2   3s1/2  1/2  -1   3      -3.37045304        21222.646     1.000
                                                     -0.031     0.000

   2   3p3/2 -3/2  -2  14      -1.63851879        -2966.698    -1.000
   2   3p3/2 -1/2  -2   4      -1.63848995         -990.398    -0.332
   2   3p1/2 -1/2   1   5      -1.68656387        -5186.173     0.331
   2   3p3/2  1/2  -2   3      -1.63846114          987.405     0.335
   2   3p1/2  1/2   1   3      -1.68659273         5189.173    -0.335
   2   3p3/2  3/2  -2   3      -1.63843237         2966.689     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.133
                                      (S)             0.134
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000061

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152714     -2023733.295    -0.991
   3   1s1/2  1/2  -1   2    -392.03152581      2023733.320     0.991
                                                      0.025    -0.000

   3   2s1/2 -1/2  -1   7     -42.98697988      -180157.472    -0.998
   3   2s1/2  1/2  -1   3     -42.98680148       180158.452     0.998
                                                      0.980    -0.000

   3   2p3/2 -3/2  -2   9     -35.59102438       -30276.018    -0.998
   3   2p3/2 -1/2  -2   3     -35.59097751       -10094.320    -0.332
   3   2p1/2 -1/2   1   5     -36.11122344       -53011.282     0.332
   3   2p3/2  1/2  -2   3     -35.59093065        10089.750     0.333
   3   2p1/2  1/2   1   3     -36.11126933        53015.684    -0.332
   3   2p3/2  3/2  -2   2     -35.59088379        30276.184     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.93389270       -25388.821    -1.000
   3   3s1/2  1/2  -1   3      -3.93342908        25388.515     1.000
                                                     -0.306     0.000

   3   3p3/2 -3/2  -2  14      -2.01627289        -3599.417    -1.000
   3   3p3/2 -1/2  -2   4      -2.01612092        -1207.344    -0.327
   3   3p1/2 -1/2   1   5      -2.07740336        -6314.794     0.326
   3   3p3/2  1/2  -2   3      -2.01596971         1192.404     0.340
   3   3p1/2  1/2   1   3      -2.07755502         6329.804    -0.340
   3   3p3/2  3/2  -2   3      -2.01581924         3599.345     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.695
                                      (S)             0.698
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000135

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471703     -2312159.464    -0.990
   4   1s1/2  1/2  -1   2    -430.20471352      2312159.537     0.990
                                                      0.073    -0.000

   4   2s1/2 -1/2  -1   7     -48.05029277      -209107.861    -0.998
   4   2s1/2  1/2  -1   3     -48.04985820       209110.275     0.998
                                                      2.413    -0.000

   4   2p3/2 -3/2  -2   9     -40.10487267       -35186.311    -0.998
   4   2p3/2 -1/2  -2   3     -40.10475901       -11734.133    -0.332
   4   2p1/2 -1/2   1   5     -40.73823906       -61877.977     0.331
   4   2p3/2  1/2  -2   3     -40.10464538        11723.552     0.333
   4   2p1/2  1/2   1   3     -40.73835019        61888.145    -0.332
   4   2p3/2  3/2  -2   3     -40.10453179        35186.718     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49012672       -29940.602    -1.000
   4   3s1/2  1/2  -1   3      -4.48910523        29939.561     1.000
                                                     -1.041     0.000

   4   3p3/2 -3/2  -2  14      -2.38310146        -4284.586    -1.000
   4   3p3/2 -1/2  -2   4      -2.38276751        -1444.061    -0.322
   4   3p1/2 -1/2   1   5      -2.45915053        -7546.400     0.321
   4   3p3/2  1/2  -2   3      -2.38243648         1412.842     0.345
   4   3p1/2  1/2   1   3      -2.45948306         7577.852    -0.344
   4   3p3/2  3/2  -2   3      -2.38210827         4284.351     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.440
                                      (S)             1.446
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000119

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085372      -345275.141    -0.997
   5   1s1/2  1/2  -1   2    -109.41085482       345275.143     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831525       -23350.205    -1.000
   5   2s1/2  1/2  -1   2      -6.76831592        23350.208     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924653        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924675        -1182.318    -0.333
   5   2p1/2 -1/2   1   6      -4.01160005        -6010.471     0.333
   5   2p3/2  1/2  -2   3      -3.97924698         1182.359     0.333
   5   2p1/2  1/2   1   3      -4.01159982         6010.429    -0.333
   5   2p3/2  3/2  -2   2      -3.97924720         3547.015     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    -355.64715042     -1761353.786    -0.992
   6   1s1/2  1/2  -1   2    -355.64714876      1761353.794     0.992
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980959      -154128.745    -0.999
   6   2s1/2  1/2  -1   2     -38.15980604       154128.757     0.999
                                                      0.011    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244394       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244278        -8615.360    -0.333
   6   2p1/2 -1/2   1   5     -31.71543112       -45067.032     0.332
   6   2p3/2  1/2  -2   6     -31.29244161         8615.240     0.333
   6   2p1/2  1/2   1   2     -31.71543228        45067.150    -0.332
   6   2p3/2  3/2  -2   2     -31.29244044        25845.902     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107572       -21256.177    -1.000
   6   3s1/2  1/2  -1   3      -3.39106356        21256.189     1.000
                                                      0.013    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730952        -2974.432    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730509         -991.708    -0.333
   6   3p1/2 -1/2   1   5      -1.70556131        -5200.645     0.333
   6   3p3/2  1/2  -2   3      -1.65730066          991.249     0.333
   6   3p1/2  1/2   1   3      -1.70556571         5201.099    -0.333
   6   3p3/2  3/2  -2   3      -1.65729623         2974.437     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:  0.00000030

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466367     -2023733.585    -0.991
   7   1s1/2  1/2  -1   2    -392.05466267      2023733.581     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.01057066      -180158.257    -0.998
   7   2s1/2  1/2  -1   2     -43.01064049       180157.866     0.998
                                                     -0.391     0.000

   7   2p3/2 -3/2  -2   9     -35.61456826       -30276.008    -0.998
   7   2p3/2 -1/2  -2   3     -35.61458640       -10091.107    -0.333
   7   2p1/2 -1/2   1   5     -36.13489378       -53014.099     0.332
   7   2p3/2  1/2  -2   3     -35.61460454        10092.876     0.333
   7   2p1/2  1/2   1   3     -36.13487603        53012.397    -0.332
   7   2p3/2  3/2  -2   2     -35.61462268        30275.941     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95332999       -25413.867    -1.000
   7   3s1/2  1/2  -1   3      -3.95350932        25414.003     1.000
                                                      0.135    -0.000

   7   3p3/2 -3/2  -2  14      -2.03450722        -3605.524    -1.000
   7   3p3/2 -1/2  -2   3      -2.03456526        -1198.987    -0.336
   7   3p1/2 -1/2   1   5      -2.09618263        -6335.730     0.336
   7   3p3/2  1/2  -2   3      -2.03462342         1204.731     0.331
   7   3p1/2  1/2   1   3      -2.09612427         6329.953    -0.331
   7   3p3/2  3/2  -2   3      -2.03468168         3605.558     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.258
                                      (S)            -0.260
  *********************************************************


          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    -430.21957914     -2312162.253    -0.990
   8   1s1/2  1/2  -1   2    -430.21958377      2312162.098     0.990
                                                     -0.155     0.000

   8   2s1/2 -1/2  -1   7     -48.06356458      -209112.959    -0.998
   8   2s1/2  1/2  -1   3     -48.06451656       209107.659     0.998
                                                     -5.300     0.000

   8   2p3/2 -3/2  -2   9     -40.11835828       -35187.274    -0.998
   8   2p3/2 -1/2  -2   3     -40.11860666       -11717.389    -0.334
   8   2p1/2 -1/2   1   5     -40.75245175       -61894.714     0.333
   8   2p3/2  1/2  -2   3     -40.11885523        11740.535     0.332
   8   2p1/2  1/2   1   3     -40.75220869        61872.477    -0.331
   8   2p3/2  3/2  -2   3     -40.11910398        35186.379     0.998
                                                      0.014     0.000

   8   3s1/2 -1/2  -1  11      -4.50091310       -29952.059    -1.000
   8   3s1/2  1/2  -1   3      -4.50314509        29954.368     1.000
                                                      2.308    -0.000

   8   3p3/2 -3/2  -2  14      -2.39326097        -4287.715    -1.000
   8   3p3/2 -1/2  -2   4      -2.39397041        -1396.643    -0.358
   8   3p1/2 -1/2   1   5      -2.47150796        -7601.291     0.358
   8   3p3/2  1/2  -2   4      -2.39469313         1464.824     0.308
   8   3p1/2  1/2   1   4      -2.47078191         7532.588    -0.308
   8   3p3/2  3/2  -2   3      -2.39542991         4288.237     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -3.133
                                      (S)            -3.147
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000212


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324760529
                  INT       -0.0324760529     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000236470
                  INT       -0.0000236470     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000006007
                  INT        0.0000006007     RAT   0.9999999999
 IT   2  charge   DNS       -0.0240518301
                  INT       -0.0240518301     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000749697
                  INT       -0.0000749697     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000140990
                  INT       -0.0000140990     RAT   1.0000000000
 IT   3  charge   DNS        0.0010844112
                  INT        0.0010844112     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004884642
                  INT       -0.0004884642     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000096170
                  INT        0.0000096170     RAT   1.0000000000
 IT   4  charge   DNS        0.0152229565
                  INT        0.0152229565     RAT   1.0000000000
 IT   4  spin     DNS       -0.0005379118
                  INT       -0.0005379118     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000016852
                  INT       -0.0000016852     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303110
                  INT       -0.0329303110     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000275353
                  INT       -0.0000275353     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000134
                  INT        0.0000000134     RAT   0.9999999963
 IT   6  charge   DNS       -0.0499936807
                  INT       -0.0499936807     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001208304
                  INT       -0.0001208304     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000027406
                  INT        0.0000027406     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436145980
                  INT       -0.0436145980     RAT   1.0000000000
 IT   7  spin     DNS        0.0000112108
                  INT        0.0000112108     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000102402
                  INT       -0.0000102402     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277701263
                  INT       -0.0277701263     RAT   1.0000000000
 IT   8  spin     DNS        0.0008219901
                  INT        0.0008219901     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000505880
                  INT       -0.0000505880     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000014126
 <SCF>:     TOTDOSEF    30.2882905827  TOTDOSEFX   30.2882905827

 <CHRDNS>:  TOTNOS       9.0000014126  DQ           0.0000014126
 <CHRDNS>:  TOTDOS      30.2882905827  TOTDOSX     30.2882905827


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000141 els.
 E_F CORRECTION     -0.00000005
 NEW FERMI ENERGY    0.69920470


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0002  -0.0001  -0.00000  0.00000    -0.24 s      0.00
  p    1.5605   1.5347    0.0021  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0041   0.0001  -0.00020 -0.00000    -0.00 cor    0.00
  f    0.3699   0.0596    0.0009   0.0001  -0.00005  0.00000   -0.00
 sum   3.5358   2.9680    0.0073  -0.0000  -0.00017 -0.00000    -0.25 v+c   -0.25
 E_band         1.28631402 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0001  -0.0001  -0.00000  0.00000    -0.33 s      0.13
  p    2.6620   0.6619   -0.0030  -0.0001   0.00002 -0.00001    -0.01 ns    -0.00
  d   17.3145   2.6044   -0.0947  -0.0014   0.00447 -0.00005    -0.01 cor    0.13
  f    0.3788   0.0666    0.0009   0.0001  -0.00003  0.00000   -0.00
 sum  20.5210   3.8965   -0.0968  -0.0014   0.00446 -0.00006    -0.35 v+c   -0.22
 E_band         2.21885692 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1606   0.6065    0.0001  -0.0001  -0.00000  0.00000    -0.73 s      0.70
  p    2.4758   0.7278   -0.0016  -0.0002   0.00003 -0.00000    -0.00 ns    -0.00
  d   17.7890   3.5920   -0.0499  -0.0071   0.00164  0.00010     0.05 cor    0.69
  f    0.3654   0.0633    0.0008   0.0001  -0.00004  0.00000   -0.00
 sum  20.7907   4.9896   -0.0505  -0.0073   0.00164  0.00010    -0.68 v+c    0.01
 E_band         2.86839315 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0001  -0.0002  -0.00000  0.00000    -1.17 s      1.45
  p    2.4089   0.7692   -0.0009  -0.0003   0.00004 -0.00000    -0.00 ns    -0.01
  d   16.2499   4.5988    0.0371  -0.0142  -0.00326  0.00012     0.11 cor    1.44
  f    0.3523   0.0605    0.0008   0.0001  -0.00003  0.00000   -0.00
 sum  19.1711   6.0683    0.0371  -0.0146  -0.00325  0.00012    -1.06 v+c    0.38
 E_band         3.50216631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0009   0.0001  -0.00000 -0.00000     0.18 s      0.01
  p    1.4919   1.5392    0.0022  -0.0000  -0.00004  0.00000     0.00 ns    -0.00
  d    1.9189   0.3695   -0.0018  -0.0002   0.00016 -0.00000     0.00 cor    0.01
  f    0.3389   0.0626   -0.0003  -0.0001   0.00001 -0.00000    0.00
 sum   3.9889   3.0118    0.0011  -0.0003   0.00014  0.00000     0.19 v+c    0.19
 E_band         1.26495865 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0008  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    2.0715   0.7246    0.0012  -0.0002  -0.00005  0.00000     0.00 ns    -0.00
  d   11.9299   2.5905    0.0346  -0.0003  -0.00158  0.00002     0.00 cor    0.03
  f    0.3698   0.0687   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  14.5880   3.9358    0.0364  -0.0006  -0.00161  0.00002    -0.07 v+c   -0.04
 E_band         2.16196744 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0008   0.0000  -0.00000 -0.00000     0.14 s     -0.26
  p    1.9745   0.7830    0.0014  -0.0001  -0.00005  0.00000     0.00 ns     0.00
  d   16.7906   3.5852    0.0627   0.0027  -0.00200 -0.00007    -0.03 cor   -0.26
  f    0.3550   0.0657   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  19.3392   5.0266    0.0646   0.0025  -0.00204 -0.00007     0.12 v+c   -0.14
 E_band         2.80457534 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0008   0.0003  -0.00000 -0.00000     1.81 s     -3.15
  p    1.9595   0.8148    0.0009   0.0003  -0.00004 -0.00000    -0.01 ns     0.01
  d   21.2789   4.6079    0.0758   0.0313   0.01048 -0.00044    -0.30 cor   -3.13
  f    0.3409   0.0627   -0.0002  -0.0001   0.00001 -0.00000    0.00
 sum  23.8042   6.1069    0.0773   0.0318   0.01045 -0.00044     1.51 v+c   -1.63
 E_band         3.45570519 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2883   9.0000             0.0022           -0.00007
 E_band         4.88406583 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968040399459923     
 <SCF>:   QEL    21.896544328338770     
 <SCF>:   QEL    22.989640272762241     
 <SCF>:   QEL    24.068281410935576     
 <SCF>:   QEL    13.011770819670623     
 <SCF>:   QEL    21.935751651420322     
 <SCF>:   QEL    23.026558245049138     
 <SCF>:   QEL    24.106873582752311     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211419

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  5.8539D-07     B =  3.4573D-06
     rms-error for type  2:  V =  1.0266D-06     B =  6.0851D-06
     rms-error for type  3:  V =  3.0871D-06     B =  2.5811D-05
     rms-error for type  4:  V =  2.4677D-06     B =  3.3858D-05
     rms-error for type  5:  V =  2.4925D-06     B =  4.0819D-06
     rms-error for type  6:  V =  1.8541D-06     B =  4.0072D-06
     rms-error for type  7:  V =  2.5760D-06     B =  5.6073D-06
     rms-error for type  8:  V =  8.3894D-06     B =  3.1341D-05
     iter. 150     average:  V =  8.3894D-06     B =  3.3858D-05

     execution time for last iteration        13.729 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 150 ERR 0.839E-05 0.339E-04 EF  0.69920 -0.00000 D  30.288 M   0.0022  -0.0001
     ETOT      -3090.30211419    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388231     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622570     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133210     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689056
          Ti     2  22   2  p  3/2     -31.266056     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031534     2     2    core     -
          V      3  23   2  s  1/2     -42.986894     2     4    core     -
          V      3  23   2  p  1/2     -36.111250
          V      3  23   2  p  3/2     -35.590958     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204730     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050083     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738303
          Cr     4  24   2  p  3/2     -40.104710     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410856     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647157     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159811     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715436
          Ti     6  22   2  p  3/2     -31.292446     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054673     2     2    core     -
          V      7  23   2  s  1/2     -43.010610     2     4    core     -
          V      7  23   2  p  1/2     -36.134890
          V      7  23   2  p  3/2     -35.614600     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219605     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064054     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752345
          Cr     8  24   2  p  3/2     -40.118746     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502032     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471134
          Cr     8  24   3  p  3/2      -2.394348     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823196      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38823008       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162269       -23337.708    -1.000
   1   2s1/2  1/2  -1   2      -6.75162063        23337.708     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238430        -3544.024    -1.000
   1   2p3/2 -1/2  -2   4      -3.96238349        -1181.416    -0.333
   1   2p1/2 -1/2   1   5      -3.99470641        -6005.360     0.333
   1   2p3/2  1/2  -2   2      -3.96238267         1181.267     0.333
   1   2p1/2  1/2   1   2      -3.99470722         6005.509    -0.333
   1   2p3/2  3/2  -2   2      -3.96238186         3544.024     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    -355.62257006     -1761355.438    -0.992
   2   1s1/2  1/2  -1   1    -355.62256959      1761355.440     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321989      -154129.763    -0.999
   2   2s1/2  1/2  -1   2     -38.13320090       154129.864     0.999
                                                      0.102    -0.000

   2   2p3/2 -3/2  -2  10     -31.26606363       -25846.428    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605858        -8615.738    -0.333
   2   2p1/2 -1/2   1   5     -31.68905377       -45067.798     0.332
   2   2p3/2  1/2  -2   3     -31.26605352         8615.220     0.333
   2   2p1/2  1/2   1   2     -31.68905873        45068.298    -0.332
   2   2p3/2  3/2  -2   2     -31.26604847        25846.445     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37052403       -21222.672    -1.000
   2   3s1/2  1/2  -1   3      -3.37046919        21222.652     1.000
                                                     -0.020     0.000

   2   3p3/2 -3/2  -2  14      -1.63850219        -2966.696    -1.000
   2   3p3/2 -1/2  -2   3      -1.63848420         -989.833    -0.332
   2   3p1/2 -1/2   1   5      -1.68656893        -5186.739     0.332
   2   3p3/2  1/2  -2   3      -1.63846623          987.966     0.334
   2   3p1/2  1/2   1   3      -1.68658694         5188.611    -0.334
   2   3p3/2  3/2  -2   3      -1.63844827         2966.691     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.083
                                      (S)             0.083
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000038

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03153402     -2023733.305    -0.991
   3   1s1/2  1/2  -1   1    -392.03153319      2023733.321     0.991
                                                      0.016    -0.000

   3   2s1/2 -1/2  -1   7     -42.98695282      -180157.648    -0.998
   3   2s1/2  1/2  -1   3     -42.98683567       180158.291     0.998
                                                      0.644    -0.000

   3   2p3/2 -3/2  -2   9     -35.59100419       -30276.049    -0.998
   3   2p3/2 -1/2  -2   3     -35.59097342       -10093.535    -0.333
   3   2p1/2 -1/2   1   5     -36.11123529       -53012.041     0.332
   3   2p3/2  1/2  -2   3     -35.59094265        10090.534     0.333
   3   2p1/2  1/2   1   3     -36.11126542        53014.932    -0.332
   3   2p3/2  3/2  -2   2     -35.59091188        30276.157     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93381386       -25388.773    -1.000
   3   3s1/2  1/2  -1   3      -3.93350939        25388.571     1.000
                                                     -0.202     0.000

   3   3p3/2 -3/2  -2  14      -2.01619567        -3599.406    -1.000
   3   3p3/2 -1/2  -2   4      -2.01609605        -1204.734    -0.329
   3   3p1/2 -1/2   1   5      -2.07742964        -6317.418     0.329
   3   3p3/2  1/2  -2   3      -2.01599675         1194.923     0.338
   3   3p1/2  1/2   1   3      -2.07752924         6327.275    -0.337
   3   3p3/2  3/2  -2   3      -2.01589777         3599.358     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.456
                                      (S)             0.458
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000089

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20473106     -2312159.489    -0.990
   4   1s1/2  1/2  -1   2    -430.20472884      2312159.536     0.990
                                                      0.047    -0.000

   4   2s1/2 -1/2  -1   7     -48.05022151      -209108.313    -0.998
   4   2s1/2  1/2  -1   3     -48.04994357       209109.856     0.998
                                                      1.543    -0.000

   4   2p3/2 -3/2  -2   9     -40.10481916       -35186.388    -0.998
   4   2p3/2 -1/2  -2   3     -40.10474648       -11732.225    -0.332
   4   2p1/2 -1/2   1   5     -40.73826707       -61879.819     0.331
   4   2p3/2  1/2  -2   3     -40.10467381        11725.458     0.333
   4   2p1/2  1/2   1   3     -40.73833814        61886.321    -0.332
   4   2p3/2  3/2  -2   3     -40.10460115        35186.648     0.998
                                                     -0.004    -0.000

   4   3s1/2 -1/2  -1  11      -4.48994379       -29940.420    -1.000
   4   3s1/2  1/2  -1   3      -4.48929008        29939.758     1.000
                                                     -0.662     0.000

   4   3p3/2 -3/2  -2  14      -2.38292357        -4284.544    -1.000
   4   3p3/2 -1/2  -2   4      -2.38271049        -1438.268    -0.326
   4   3p1/2 -1/2   1   5      -2.45920956        -7552.238     0.326
   4   3p3/2  1/2  -2   3      -2.38249859         1418.287     0.341
   4   3p1/2  1/2   1   3      -2.45942241         7572.368    -0.340
   4   3p3/2  3/2  -2   3      -2.38228786         4284.395     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.924
                                      (S)             0.928
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000076

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085609      -345275.142    -0.997
   5   1s1/2  1/2  -1   2    -109.41085676       345275.143     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831607       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831647        23350.208     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924745        -3547.015    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924758        -1182.326    -0.333
   5   2p1/2 -1/2   1   6      -4.01160079        -6010.463     0.333
   5   2p3/2  1/2  -2   2      -3.97924771         1182.350     0.333
   5   2p1/2  1/2   1   3      -4.01160066         6010.438    -0.333
   5   2p3/2  3/2  -2   2      -3.97924784         3547.015     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    -355.64715777     -1761353.794    -0.992
   6   1s1/2  1/2  -1   2    -355.64715673      1761353.799     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981245      -154128.754    -0.999
   6   2s1/2  1/2  -1   2     -38.15980990       154128.763     0.999
                                                      0.009    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244722       -25845.902    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244641        -8615.343    -0.333
   6   2p1/2 -1/2   1   5     -31.71543513       -45067.053     0.332
   6   2p3/2  1/2  -2   6     -31.29244559         8615.259     0.333
   6   2p1/2  1/2   1   2     -31.71543594        45067.136    -0.332
   6   2p3/2  3/2  -2   2     -31.29244477        25845.904     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107460       -21256.181    -1.000
   6   3s1/2  1/2  -1   3      -3.39106600        21256.189     1.000
                                                      0.008    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730816        -2974.433    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730506         -991.639    -0.333
   6   3p1/2 -1/2   1   5      -1.70556260        -5200.713     0.333
   6   3p3/2  1/2  -2   3      -1.65730196          991.318     0.333
   6   3p1/2  1/2   1   3      -1.70556569         5201.031    -0.333
   6   3p3/2  3/2  -2   3      -1.65729886         2974.437     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:  0.00000020

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05467292     -2023733.592    -0.991
   7   1s1/2  1/2  -1   1    -392.05467230      2023733.590     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.01058874      -180158.190    -0.998
   7   2s1/2  1/2  -1   2     -43.01063128       180157.952     0.998
                                                     -0.238     0.000

   7   2p3/2 -3/2  -2   9     -35.61458385       -30275.997    -0.998
   7   2p3/2 -1/2  -2   4     -35.61459490       -10091.454    -0.333
   7   2p1/2 -1/2   1   5     -36.13489531       -53013.770     0.332
   7   2p3/2  1/2  -2   3     -35.61460595        10092.531     0.333
   7   2p1/2  1/2   1   2     -36.13488450        53012.734    -0.332
   7   2p3/2  3/2  -2   2     -35.61461700        30275.957     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95336602       -25413.897    -1.000
   7   3s1/2  1/2  -1   3      -3.95347521        25413.980     1.000
                                                      0.083    -0.000

   7   3p3/2 -3/2  -2  14      -2.03454226        -3605.531    -1.000
   7   3p3/2 -1/2  -2   3      -2.03457762        -1200.103    -0.335
   7   3p1/2 -1/2   1   5      -2.09617207        -6334.609     0.335
   7   3p3/2  1/2  -2   3      -2.03461302         1203.600     0.332
   7   3p1/2  1/2   1   3      -2.09613654         6331.092    -0.332
   7   3p3/2  3/2  -2   3      -2.03464846         3605.552     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.157
                                      (S)            -0.158
  *********************************************************


          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    -430.21960394     -2312162.240    -0.990
   8   1s1/2  1/2  -1   2    -430.21960696      2312162.140     0.990
                                                     -0.100     0.000

   8   2s1/2 -1/2  -1   7     -48.06374690      -209112.044    -0.998
   8   2s1/2  1/2  -1   3     -48.06436152       209108.622     0.998
                                                     -3.422     0.000

   8   2p3/2 -3/2  -2   9     -40.11850528       -35187.121    -0.998
   8   2p3/2 -1/2  -2   3     -40.11866568       -11721.480    -0.333
   8   2p1/2 -1/2   1   5     -40.75242354       -61890.795     0.332
   8   2p3/2  1/2  -2   3     -40.11882616        11736.424     0.332
   8   2p1/2  1/2   1   3     -40.75226662        61876.438    -0.331
   8   2p3/2  3/2  -2   3     -40.11898672        35186.543     0.998
                                                      0.009     0.000

   8   3s1/2 -1/2  -1  11      -4.50131207       -29952.484    -1.000
   8   3s1/2  1/2  -1   3      -4.50275276        29953.977     1.000
                                                      1.494    -0.000

   8   3p3/2 -3/2  -2  14      -2.39364853        -4287.811    -1.000
   8   3p3/2 -1/2  -2   4      -2.39410950        -1407.915    -0.349
   8   3p1/2 -1/2   1   5      -2.47137442        -7589.934     0.349
   8   3p3/2  1/2  -2   3      -2.39457606         1451.912     0.317
   8   3p1/2  1/2   1   3      -2.47090571         7545.599    -0.317
   8   3p3/2  3/2  -2   3      -2.39504842         4288.149     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.020
                                      (S)            -2.029
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000137


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763296
                  INT       -0.0324763296     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000151707
                  INT       -0.0000151707     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003842
                  INT        0.0000003842     RAT   1.0000000002
 IT   2  charge   DNS       -0.0240493898
                  INT       -0.0240493898     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000483109
                  INT       -0.0000483109     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000090889
                  INT       -0.0000090889     RAT   1.0000000000
 IT   3  charge   DNS        0.0010849621
                  INT        0.0010849621     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003158036
                  INT       -0.0003158036     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000062593
                  INT        0.0000062593     RAT   1.0000000000
 IT   4  charge   DNS        0.0152236969
                  INT        0.0152236969     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003459941
                  INT       -0.0003459941     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000010476
                  INT       -0.0000010476     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329303189
                  INT       -0.0329303189     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000177383
                  INT       -0.0000177383     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000045
                  INT        0.0000000045     RAT   0.9999999975
 IT   6  charge   DNS       -0.0499937849
                  INT       -0.0499937849     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000778320
                  INT       -0.0000778320     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000017679
                  INT        0.0000017679     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436155993
                  INT       -0.0436155993     RAT   1.0000000000
 IT   7  spin     DNS        0.0000063623
                  INT        0.0000063623     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000065049
                  INT       -0.0000065049     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277742204
                  INT       -0.0277742204     RAT   1.0000000000
 IT   8  spin     DNS        0.0005306464
                  INT        0.0005306464     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000326067
                  INT       -0.0000326067     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000100821
 <SCF>:     TOTDOSEF    30.2881072168  TOTDOSEFX   30.2881072168

 <CHRDNS>:  TOTNOS       9.0000100821  DQ           0.0000100821
 <CHRDNS>:  TOTDOS      30.2881072168  TOTDOSX     30.2881072168


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001008 els.
 E_F CORRECTION     -0.00000033
 NEW FERMI ENERGY    0.69920436


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0001  -0.0001  -0.00000  0.00000    -0.16 s      0.00
  p    1.5605   1.5347    0.0014  -0.0001   0.00005 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0027   0.0001  -0.00013 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0006   0.0001  -0.00003  0.00000   -0.00
 sum   3.5358   2.9680    0.0047  -0.0000  -0.00011 -0.00000    -0.16 v+c   -0.16
 E_band         1.28631261 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.21 s      0.08
  p    2.6620   0.6619   -0.0019  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0609  -0.0009   0.00289 -0.00003    -0.00 cor    0.08
  f    0.3788   0.0666    0.0006   0.0001  -0.00002  0.00000   -0.00
 sum  20.5206   3.8965   -0.0622  -0.0009   0.00288 -0.00004    -0.22 v+c   -0.14
 E_band         2.21885542 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0001  -0.0001  -0.00000  0.00000    -0.48 s      0.46
  p    2.4758   0.7278   -0.0010  -0.0001   0.00002 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0317  -0.0046   0.00103  0.00007     0.03 cor    0.46
  f    0.3654   0.0633    0.0005   0.0001  -0.00002  0.00000   -0.00
 sum  20.7903   4.9896   -0.0321  -0.0048   0.00103  0.00007    -0.44 v+c    0.01
 E_band         2.86839090 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0001  -0.0001  -0.00000  0.00000    -0.75 s      0.93
  p    2.4088   0.7692   -0.0006  -0.0002   0.00003 -0.00000    -0.00 ns    -0.00
  d   16.2497   4.5988    0.0238  -0.0091  -0.00208  0.00008     0.07 cor    0.92
  f    0.3523   0.0605    0.0005   0.0001  -0.00002  0.00000   -0.00
 sum  19.1709   6.0683    0.0239  -0.0094  -0.00208  0.00008    -0.68 v+c    0.24
 E_band         3.50216549 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0006   0.0000  -0.00000 -0.00000     0.12 s      0.00
  p    1.4919   1.5392    0.0015  -0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9189   0.3695   -0.0011  -0.0001   0.00010 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum   3.9888   3.0118    0.0007  -0.0002   0.00009  0.00000     0.12 v+c    0.13
 E_band         1.26495777 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0005  -0.0000  -0.00000  0.00000    -0.05 s      0.02
  p    2.0715   0.7246    0.0008  -0.0001  -0.00003  0.00000     0.00 ns    -0.00
  d   11.9298   2.5905    0.0224  -0.0002  -0.00101  0.00001     0.00 cor    0.02
  f    0.3698   0.0687   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  14.5878   3.9358    0.0235  -0.0004  -0.00103  0.00001    -0.05 v+c   -0.03
 E_band         2.16196587 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0005   0.0000  -0.00000 -0.00000     0.09 s     -0.16
  p    1.9745   0.7830    0.0009  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   16.7903   3.5852    0.0403   0.0017  -0.00129 -0.00004    -0.02 cor   -0.16
  f    0.3550   0.0657   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  19.3389   5.0266    0.0416   0.0015  -0.00132 -0.00004     0.07 v+c   -0.09
 E_band         2.80457321 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0005   0.0002  -0.00000 -0.00000     1.17 s     -2.03
  p    1.9595   0.8148    0.0006   0.0002  -0.00003 -0.00000    -0.00 ns     0.01
  d   21.2797   4.6079    0.0489   0.0202   0.00677 -0.00028    -0.19 cor   -2.02
  f    0.3409   0.0627   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.8049   6.1069    0.0499   0.0205   0.00675 -0.00028     0.97 v+c   -1.05
 E_band         3.45571458 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0014           -0.00004
 E_band         4.88406524 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039462512472     
 <SCF>:   QEL    21.896542220153183     
 <SCF>:   QEL    22.989638736045698     
 <SCF>:   QEL    24.068279402430711     
 <SCF>:   QEL    13.011770767633315     
 <SCF>:   QEL    21.935750938514005     
 <SCF>:   QEL    23.026557780876093     
 <SCF>:   QEL    24.106881741307856     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00715   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00715   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00715   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00715  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00715  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.0590D-05     B =  1.6851D-06
     rms-error for type  2:  V =  1.3478D-05     B =  5.8735D-06
     rms-error for type  3:  V =  7.7727D-06     B =  2.1430D-05
     rms-error for type  4:  V =  1.3123D-05     B =  2.7245D-05
     rms-error for type  5:  V =  1.9864D-05     B =  2.1741D-06
     rms-error for type  6:  V =  1.7567D-05     B =  2.2316D-06
     rms-error for type  7:  V =  1.4172D-05     B =  2.3212D-06
     rms-error for type  8:  V =  5.6303D-05     B =  1.4735D-05
     iter. 151     average:  V =  5.6303D-05     B =  2.7245D-05

     execution time for last iteration        13.723 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 151 ERR 0.563E-04 0.272E-04 EF  0.69920 -0.00000 D  30.288 M   0.0014  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388230     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622566     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031529     2     2    core     -
          V      3  23   2  s  1/2     -42.986893     2     4    core     -
          V      3  23   2  p  1/2     -36.111248
          V      3  23   2  p  3/2     -35.590956     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204724     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050080     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738300
          Cr     4  24   2  p  3/2     -40.104707     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410856     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647156     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159811     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715435
          Ti     6  22   2  p  3/2     -31.292445     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657303     6    18    core     -

          V      7  23   1  s  1/2    -392.054671     2     2    core     -
          V      7  23   2  s  1/2     -43.010609     2     4    core     -
          V      7  23   2  p  1/2     -36.134889
          V      7  23   2  p  3/2     -35.614600     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219600     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064052     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752343
          Cr     8  24   2  p  3/2     -40.118744     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502032     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471134
          Cr     8  24   3  p  3/2      -2.394348     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823136      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38822949       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162267       -23337.708    -1.000
   1   2s1/2  1/2  -1   2      -6.75162062        23337.707     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238424        -3544.024    -1.000
   1   2p3/2 -1/2  -2   4      -3.96238343        -1181.415    -0.333
   1   2p1/2 -1/2   1   5      -3.99470636        -6005.360     0.333
   1   2p3/2  1/2  -2   2      -3.96238263         1181.267     0.333
   1   2p1/2  1/2   1   2      -3.99470717         6005.508    -0.333
   1   2p3/2  3/2  -2   2      -3.96238182         3544.024     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    -355.62256588     -1761355.435    -0.992
   2   1s1/2  1/2  -1   1    -355.62256542      1761355.437     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321815      -154129.759    -0.999
   2   2s1/2  1/2  -1   2     -38.13319935       154129.859     0.999
                                                      0.101    -0.000

   2   2p3/2 -3/2  -2  10     -31.26606164       -25846.427    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605663        -8615.735    -0.333
   2   2p1/2 -1/2   1   5     -31.68905185       -45067.798     0.332
   2   2p3/2  1/2  -2   3     -31.26605163         8615.222     0.333
   2   2p1/2  1/2   1   2     -31.68905676        45068.293    -0.332
   2   2p3/2  3/2  -2   2     -31.26604662        25846.444     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37052369       -21222.671    -1.000
   2   3s1/2  1/2  -1   3      -3.37046940        21222.651     1.000
                                                     -0.020     0.000

   2   3p3/2 -3/2  -2  14      -1.63850187        -2966.696    -1.000
   2   3p3/2 -1/2  -2   3      -1.63848406         -989.824    -0.332
   2   3p1/2 -1/2   1   5      -1.68656896        -5186.748     0.332
   2   3p3/2  1/2  -2   3      -1.63846627          987.975     0.334
   2   3p1/2  1/2   1   3      -1.68658679         5188.602    -0.334
   2   3p3/2  3/2  -2   3      -1.63844849         2966.691     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.082
                                      (S)             0.083
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000037

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152974     -2023733.301    -0.991
   3   1s1/2  1/2  -1   1    -392.03152892      2023733.317     0.991
                                                      0.016    -0.000

   3   2s1/2 -1/2  -1   7     -42.98695059      -180157.645    -0.998
   3   2s1/2  1/2  -1   3     -42.98683446       180158.283     0.998
                                                      0.638    -0.000

   3   2p3/2 -3/2  -2   9     -35.59100178       -30276.048    -0.998
   3   2p3/2 -1/2  -2   3     -35.59097128       -10093.522    -0.333
   3   2p1/2 -1/2   1   5     -36.11123340       -53012.052     0.332
   3   2p3/2  1/2  -2   3     -35.59094078        10090.547     0.333
   3   2p1/2  1/2   1   3     -36.11126326        53014.917    -0.332
   3   2p3/2  3/2  -2   2     -35.59091028        30276.156     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93381245       -25388.770    -1.000
   3   3s1/2  1/2  -1   3      -3.93351063        25388.570     1.000
                                                     -0.200     0.000

   3   3p3/2 -3/2  -2  14      -2.01619430        -3599.405    -1.000
   3   3p3/2 -1/2  -2   4      -2.01609555        -1204.690    -0.329
   3   3p1/2 -1/2   1   5      -2.07742999        -6317.461     0.329
   3   3p3/2  1/2  -2   3      -2.01599712         1194.966     0.337
   3   3p1/2  1/2   1   3      -2.07752872         6327.232    -0.337
   3   3p3/2  3/2  -2   3      -2.01589900         3599.358     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.452
                                      (S)             0.454
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000088

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20472487     -2312159.484    -0.990
   4   1s1/2  1/2  -1   2    -430.20472267      2312159.530     0.990
                                                      0.046    -0.000

   4   2s1/2 -1/2  -1   7     -48.05021782      -209108.312    -0.998
   4   2s1/2  1/2  -1   3     -48.04994222       209109.842     0.998
                                                      1.530    -0.000

   4   2p3/2 -3/2  -2   9     -40.10481531       -35186.387    -0.998
   4   2p3/2 -1/2  -2   3     -40.10474323       -11732.196    -0.332
   4   2p1/2 -1/2   1   5     -40.73826439       -61879.843     0.331
   4   2p3/2  1/2  -2   3     -40.10467117        11725.485     0.333
   4   2p1/2  1/2   1   3     -40.73833486        61886.291    -0.332
   4   2p3/2  3/2  -2   3     -40.10459913        35186.646     0.998
                                                     -0.004    -0.000

   4   3s1/2 -1/2  -1  11      -4.48994094       -29940.415    -1.000
   4   3s1/2  1/2  -1   3      -4.48929271        29939.759     1.000
                                                     -0.656     0.000

   4   3p3/2 -3/2  -2  14      -2.38292081        -4284.543    -1.000
   4   3p3/2 -1/2  -2   4      -2.38270953        -1438.182    -0.326
   4   3p1/2 -1/2   1   5      -2.45921033        -7552.324     0.326
   4   3p3/2  1/2  -2   3      -2.38249941         1418.369     0.340
   4   3p1/2  1/2   1   3      -2.45942139         7572.285    -0.340
   4   3p3/2  3/2  -2   3      -2.38229043         4284.395     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.917
                                      (S)             0.921
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000076

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085612      -345275.142    -0.997
   5   1s1/2  1/2  -1   2    -109.41085678       345275.143     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831605       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831645        23350.208     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924744        -3547.015    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924757        -1182.327    -0.333
   5   2p1/2 -1/2   1   6      -4.01160077        -6010.462     0.333
   5   2p3/2  1/2  -2   2      -3.97924770         1182.350     0.333
   5   2p1/2  1/2   1   3      -4.01160064         6010.439    -0.333
   5   2p3/2  3/2  -2   2      -3.97924782         3547.015     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    -355.64715631     -1761353.793    -0.992
   6   1s1/2  1/2  -1   2    -355.64715528      1761353.797     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981199      -154128.753    -0.999
   6   2s1/2  1/2  -1   2     -38.15980941       154128.762     0.999
                                                      0.009    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244665       -25845.902    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244583        -8615.343    -0.333
   6   2p1/2 -1/2   1   5     -31.71543454       -45067.052     0.332
   6   2p3/2  1/2  -2   6     -31.29244500         8615.259     0.333
   6   2p1/2  1/2   1   2     -31.71543536        45067.135    -0.332
   6   2p3/2  3/2  -2   2     -31.29244418        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107462       -21256.181    -1.000
   6   3s1/2  1/2  -1   3      -3.39106594        21256.189     1.000
                                                      0.007    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730817        -2974.433    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730505         -991.640    -0.333
   6   3p1/2 -1/2   1   5      -1.70556257        -5200.712     0.333
   6   3p3/2  1/2  -2   3      -1.65730192          991.316     0.333
   6   3p1/2  1/2   1   3      -1.70556568         5201.033    -0.333
   6   3p3/2  3/2  -2   3      -1.65729880         2974.437     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:  0.00000020

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05467107     -2023733.591    -0.991
   7   1s1/2  1/2  -1   1    -392.05467046      2023733.588     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.01058823      -180158.187    -0.998
   7   2s1/2  1/2  -1   2     -43.01063046       180157.951     0.998
                                                     -0.236     0.000

   7   2p3/2 -3/2  -2   9     -35.61458319       -30275.996    -0.998
   7   2p3/2 -1/2  -2   4     -35.61459416       -10091.457    -0.333
   7   2p1/2 -1/2   1   5     -36.13489448       -53013.766     0.332
   7   2p3/2  1/2  -2   3     -35.61460512        10092.527     0.333
   7   2p1/2  1/2   1   2     -36.13488374        53012.737    -0.332
   7   2p3/2  3/2  -2   2     -35.61461609        30275.956     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95336639       -25413.897    -1.000
   7   3s1/2  1/2  -1   3      -3.95347476        25413.979     1.000
                                                      0.082    -0.000

   7   3p3/2 -3/2  -2  14      -2.03454262        -3605.531    -1.000
   7   3p3/2 -1/2  -2   3      -2.03457771        -1200.116    -0.335
   7   3p1/2 -1/2   1   5      -2.09617189        -6334.595     0.335
   7   3p3/2  1/2  -2   3      -2.03461285         1203.587     0.332
   7   3p1/2  1/2   1   3      -2.09613663         6331.105    -0.332
   7   3p3/2  3/2  -2   3      -2.03464802         3605.552     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.156
                                      (S)            -0.157
  *********************************************************


          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    -430.21959898     -2312162.235    -0.990
   8   1s1/2  1/2  -1   2    -430.21960197      2312162.136     0.990
                                                     -0.099     0.000

   8   2s1/2 -1/2  -1   7     -48.06374736      -209112.025    -0.998
   8   2s1/2  1/2  -1   3     -48.06435747       209108.628     0.998
                                                     -3.397     0.000

   8   2p3/2 -3/2  -2   9     -40.11850489       -35187.117    -0.998
   8   2p3/2 -1/2  -2   3     -40.11866411       -11721.535    -0.333
   8   2p1/2 -1/2   1   5     -40.75242078       -61890.740     0.332
   8   2p3/2  1/2  -2   3     -40.11882342        11736.369     0.332
   8   2p1/2  1/2   1   3     -40.75226501        61876.488    -0.331
   8   2p3/2  3/2  -2   3     -40.11898280        35186.544     0.998
                                                      0.009     0.000

   8   3s1/2 -1/2  -1  11      -4.50131724       -29952.488    -1.000
   8   3s1/2  1/2  -1   3      -4.50274736        29953.971     1.000
                                                      1.483    -0.000

   8   3p3/2 -3/2  -2  14      -2.39365354        -4287.812    -1.000
   8   3p3/2 -1/2  -2   4      -2.39411117        -1408.068    -0.349
   8   3p1/2 -1/2   1   5      -2.47137249        -7589.780     0.349
   8   3p3/2  1/2  -2   3      -2.39457431         1451.742     0.317
   8   3p1/2  1/2   1   3      -2.47090721         7545.770    -0.317
   8   3p3/2  3/2  -2   3      -2.39504316         4288.147     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.005
                                      (S)            -2.014
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000136


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324762574
                  INT       -0.0324762574     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000150646
                  INT       -0.0000150646     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003814
                  INT        0.0000003814     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240497318
                  INT       -0.0240497318     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000479096
                  INT       -0.0000479096     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000090274
                  INT       -0.0000090274     RAT   1.0000000000
 IT   3  charge   DNS        0.0010848977
                  INT        0.0010848977     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003133476
                  INT       -0.0003133476     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000062047
                  INT        0.0000062047     RAT   1.0000000000
 IT   4  charge   DNS        0.0152239546
                  INT        0.0152239546     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003433628
                  INT       -0.0003433628     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000010392
                  INT       -0.0000010392     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329302827
                  INT       -0.0329302827     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000176073
                  INT       -0.0000176073     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000044
                  INT        0.0000000044     RAT   1.0000000114
 IT   6  charge   DNS       -0.0499936856
                  INT       -0.0499936856     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000772751
                  INT       -0.0000772751     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000017523
                  INT        0.0000017523     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436154184
                  INT       -0.0436154184     RAT   1.0000000000
 IT   7  spin     DNS        0.0000062351
                  INT        0.0000062351     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000064573
                  INT       -0.0000064573     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277740789
                  INT       -0.0277740789     RAT   1.0000000000
 IT   8  spin     DNS        0.0005265739
                  INT        0.0005265739     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000323651
                  INT       -0.0000323651     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001363
 <SCF>:     TOTDOSEF    30.2882166455  TOTDOSEFX   30.2882166455

 <CHRDNS>:  TOTNOS       9.0000001363  DQ           0.0000001363
 <CHRDNS>:  TOTDOS      30.2882166455  TOTDOSX     30.2882166455


 *******************************************************************************

 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    0.69920436


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0001  -0.0001  -0.00000  0.00000    -0.16 s      0.00
  p    1.5605   1.5347    0.0013  -0.0001   0.00005 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0026   0.0001  -0.00013 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0006   0.0001  -0.00003  0.00000   -0.00
 sum   3.5358   2.9680    0.0047  -0.0000  -0.00011 -0.00000    -0.16 v+c   -0.16
 E_band         1.28631266 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.21 s      0.08
  p    2.6620   0.6619   -0.0019  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.3143   2.6044   -0.0605  -0.0009   0.00287 -0.00003    -0.00 cor    0.08
  f    0.3788   0.0666    0.0006   0.0001  -0.00002  0.00000   -0.00
 sum  20.5207   3.8965   -0.0618  -0.0009   0.00286 -0.00004    -0.22 v+c   -0.14
 E_band         2.21885602 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0001  -0.0001  -0.00000  0.00000    -0.47 s      0.45
  p    2.4758   0.7278   -0.0010  -0.0001   0.00002 -0.00000    -0.00 ns    -0.00
  d   17.7887   3.5920   -0.0315  -0.0046   0.00103  0.00007     0.03 cor    0.45
  f    0.3654   0.0633    0.0005   0.0001  -0.00002  0.00000   -0.00
 sum  20.7904   4.9896   -0.0319  -0.0047   0.00103  0.00006    -0.44 v+c    0.01
 E_band         2.86839130 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0001  -0.0001  -0.00000  0.00000    -0.74 s      0.92
  p    2.4088   0.7692   -0.0006  -0.0002   0.00003 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0236  -0.0090  -0.00206  0.00008     0.07 cor    0.92
  f    0.3523   0.0605    0.0005   0.0000  -0.00002  0.00000   -0.00
 sum  19.1710   6.0683    0.0237  -0.0093  -0.00206  0.00008    -0.68 v+c    0.24
 E_band         3.50216610 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0006   0.0000  -0.00000 -0.00000     0.12 s      0.00
  p    1.4919   1.5392    0.0014  -0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9189   0.3695   -0.0011  -0.0001   0.00010 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum   3.9888   3.0118    0.0007  -0.0002   0.00009  0.00000     0.12 v+c    0.12
 E_band         1.26495777 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0005  -0.0000  -0.00000  0.00000    -0.05 s      0.02
  p    2.0715   0.7246    0.0008  -0.0001  -0.00003  0.00000     0.00 ns    -0.00
  d   11.9298   2.5905    0.0222  -0.0002  -0.00100  0.00001     0.00 cor    0.02
  f    0.3698   0.0687   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  14.5878   3.9358    0.0233  -0.0004  -0.00103  0.00001    -0.05 v+c   -0.02
 E_band         2.16196598 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0005   0.0000  -0.00000 -0.00000     0.09 s     -0.16
  p    1.9745   0.7830    0.0009  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   16.7904   3.5852    0.0400   0.0016  -0.00128 -0.00004    -0.02 cor   -0.16
  f    0.3550   0.0657   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  19.3390   5.0266    0.0413   0.0015  -0.00130 -0.00004     0.07 v+c   -0.09
 E_band         2.80457315 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0005   0.0002  -0.00000 -0.00000     1.16 s     -2.01
  p    1.9595   0.8148    0.0006   0.0002  -0.00003 -0.00000    -0.00 ns     0.01
  d   21.2797   4.6079    0.0485   0.0200   0.00672 -0.00028    -0.19 cor   -2.00
  f    0.3409   0.0627   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.8050   6.1069    0.0495   0.0204   0.00670 -0.00028     0.96 v+c   -1.04
 E_band         3.45571292 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2882   9.0000             0.0014           -0.00004
 E_band         4.88406520 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039639268600     
 <SCF>:   QEL    21.896543263363395     
 <SCF>:   QEL    22.989639433547318     
 <SCF>:   QEL    24.068280469041287     
 <SCF>:   QEL    13.011770798017064     
 <SCF>:   QEL    21.935751195334483     
 <SCF>:   QEL    23.026557809668660     
 <SCF>:   QEL    24.106878620351733     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00715   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00715   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00715   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656  -0.00000    2   0.00715  -0.00501
       8   721  24  24.10688   0.10688   0.00000    2   0.00715  -0.00501

     total energy       -3090.30211419

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  8.3936D-06     B =  1.6449D-06
     rms-error for type  2:  V =  7.5999D-06     B =  6.3132D-06
     rms-error for type  3:  V =  5.3825D-06     B =  2.0761D-05
     rms-error for type  4:  V =  6.9867D-06     B =  2.6948D-05
     rms-error for type  5:  V =  1.3653D-05     B =  2.1360D-06
     rms-error for type  6:  V =  8.0353D-06     B =  1.9954D-06
     rms-error for type  7:  V =  7.1710D-06     B =  2.0759D-06
     rms-error for type  8:  V =  2.2245D-05     B =  1.4712D-05
     iter. 152     average:  V =  2.2245D-05     B =  2.6948D-05

     execution time for last iteration        13.680 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 152 ERR 0.222E-04 0.269E-04 EF  0.69920 -0.00000 D  30.288 M   0.0014  -0.0000
     ETOT      -3090.30211419    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388230     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622562     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133207     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689053
          Ti     2  22   2  p  3/2     -31.266052     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031526     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111247
          V      3  23   2  p  3/2     -35.590955     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204719     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050079     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738298
          Cr     4  24   2  p  3/2     -40.104705     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410857     2     2    core     -
          Al     5  13   2  s  1/2      -6.768317     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647156     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159811     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715435
          Ti     6  22   2  p  3/2     -31.292446     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054670     2     2    core     -
          V      7  23   2  s  1/2     -43.010610     2     4    core     -
          V      7  23   2  p  1/2     -36.134889
          V      7  23   2  p  3/2     -35.614600     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034596     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219599     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064053     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752343
          Cr     8  24   2  p  3/2     -40.118744     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823065      -345271.651    -0.997
   1   1s1/2  1/2  -1   2    -109.38822907       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162253       -23337.707    -1.000
   1   2s1/2  1/2  -1   2      -6.75162079        23337.706     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238403        -3544.023    -1.000
   1   2p3/2 -1/2  -2   4      -3.96238335        -1181.404    -0.333
   1   2p1/2 -1/2   1   5      -3.99470640        -6005.371     0.333
   1   2p3/2  1/2  -2   2      -3.96238266         1181.278     0.333
   1   2p1/2  1/2   1   2      -3.99470708         6005.497    -0.333
   1   2p3/2  3/2  -2   2      -3.96238198         3544.024     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    -355.62256204     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256166      1761355.433     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321500      -154129.764    -0.999
   2   2s1/2  1/2  -1   2     -38.13319964       154129.846     0.999
                                                      0.082    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605857       -25846.427    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605448        -8615.687    -0.333
   2   2p1/2 -1/2   1   5     -31.68905059       -45067.842     0.332
   2   2p3/2  1/2  -2   2     -31.26605039         8615.269     0.333
   2   2p1/2  1/2   1   2     -31.68905460        45068.246    -0.332
   2   2p3/2  3/2  -2   2     -31.26604631        25846.441     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37051868       -21222.668    -1.000
   2   3s1/2  1/2  -1   3      -3.37047437        21222.651     1.000
                                                     -0.017     0.000

   2   3p3/2 -3/2  -2  14      -1.63849694        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63848242         -989.653    -0.332
   2   3p1/2 -1/2   1   5      -1.68657059        -5186.919     0.332
   2   3p3/2  1/2  -2   3      -1.63846790          988.145     0.334
   2   3p1/2  1/2   1   3      -1.68658513         5188.431    -0.334
   2   3p3/2  3/2  -2   3      -1.63845340         2966.691     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.067
                                      (S)             0.067
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000030

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152615     -2023733.299    -0.991
   3   1s1/2  1/2  -1   1    -392.03152548      2023733.313     0.991
                                                      0.013    -0.000

   3   2s1/2 -1/2  -1   7     -42.98694006      -180157.692    -0.998
   3   2s1/2  1/2  -1   3     -42.98684262       180158.228     0.998
                                                      0.536    -0.000

   3   2p3/2 -3/2  -2   9     -35.59099297       -30276.055    -0.998
   3   2p3/2 -1/2  -2   3     -35.59096737       -10093.282    -0.333
   3   2p1/2 -1/2   1   5     -36.11123433       -53012.281     0.332
   3   2p3/2  1/2  -2   3     -35.59094178        10090.786     0.333
   3   2p1/2  1/2   1   3     -36.11125939        53014.685    -0.332
   3   2p3/2  3/2  -2   2     -35.59091620        30276.146     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93378831       -25388.753    -1.000
   3   3s1/2  1/2  -1   3      -3.93353506        25388.585     1.000
                                                     -0.168     0.000

   3   3p3/2 -3/2  -2  14      -2.01617068        -3599.401    -1.000
   3   3p3/2 -1/2  -2   4      -2.01608786        -1203.898    -0.330
   3   3p1/2 -1/2   1   5      -2.07743798        -6318.257     0.329
   3   3p3/2  1/2  -2   3      -2.01600527         1195.738     0.337
   3   3p1/2  1/2   1   3      -2.07752082         6326.455    -0.337
   3   3p3/2  3/2  -2   3      -2.01592290         3599.362     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.379
                                      (S)             0.381
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000074

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20472037     -2312159.483    -0.990
   4   1s1/2  1/2  -1   2    -430.20471855      2312159.522     0.990
                                                      0.038    -0.000

   4   2s1/2 -1/2  -1   7     -48.05019304      -209108.436    -0.998
   4   2s1/2  1/2  -1   3     -48.04996416       209109.707     0.998
                                                      1.271    -0.000

   4   2p3/2 -3/2  -2   9     -40.10479523       -35186.408    -0.998
   4   2p3/2 -1/2  -2   3     -40.10473537       -11731.626    -0.332
   4   2p1/2 -1/2   1   5     -40.73826858       -61880.388     0.331
   4   2p3/2  1/2  -2   3     -40.10467553        11726.053     0.333
   4   2p1/2  1/2   1   3     -40.73832710        61885.743    -0.332
   4   2p3/2  3/2  -2   2     -40.10461570        35186.622     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.48988624       -29940.357    -1.000
   4   3s1/2  1/2  -1   3      -4.48934772        29939.814     1.000
                                                     -0.543     0.000

   4   3p3/2 -3/2  -2  14      -2.38286764        -4284.530    -1.000
   4   3p3/2 -1/2  -2   4      -2.38269226        -1436.470    -0.327
   4   3p1/2 -1/2   1   5      -2.45922796        -7554.049     0.327
   4   3p3/2  1/2  -2   3      -2.38251768         1420.008     0.339
   4   3p1/2  1/2   1   3      -2.45940332         7570.633    -0.339
   4   3p3/2  3/2  -2   3      -2.38234389         4284.408     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.763
                                      (S)             0.766
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000063

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085682      -345275.142    -0.997
   5   1s1/2  1/2  -1   2    -109.41085734       345275.143     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831637       -23350.207    -1.000
   5   2s1/2  1/2  -1   2      -6.76831668        23350.209     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924778        -3547.015    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924788        -1182.329    -0.333
   5   2p1/2 -1/2   1   6      -4.01160106        -6010.460     0.333
   5   2p3/2  1/2  -2   2      -3.97924798         1182.347     0.333
   5   2p1/2  1/2   1   3      -4.01160096         6010.441    -0.333
   5   2p3/2  3/2  -2   2      -3.97924808         3547.015     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    -355.64715613     -1761353.793    -0.992
   6   1s1/2  1/2  -1   2    -355.64715528      1761353.797     0.992
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981213      -154128.752    -0.999
   6   2s1/2  1/2  -1   2     -38.15980979       154128.761     0.999
                                                      0.009    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244674       -25845.902    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244600        -8615.339    -0.333
   6   2p1/2 -1/2   1   5     -31.71543480       -45067.056     0.332
   6   2p3/2  1/2  -2   6     -31.29244527         8615.263     0.333
   6   2p1/2  1/2   1   2     -31.71543553        45067.130    -0.332
   6   2p3/2  3/2  -2   2     -31.29244453        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107440       -21256.182    -1.000
   6   3s1/2  1/2  -1   3      -3.39106660        21256.188     1.000
                                                      0.006    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730787        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730509         -991.623    -0.333
   6   3p1/2 -1/2   1   5      -1.70556294        -5200.729     0.333
   6   3p3/2  1/2  -2   3      -1.65730230          991.334     0.333
   6   3p1/2  1/2   1   3      -1.70556572         5201.016    -0.333
   6   3p3/2  3/2  -2   3      -1.65729951         2974.436     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:  0.00000017

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05467074     -2023733.590    -0.991
   7   1s1/2  1/2  -1   1    -392.05467024      2023733.588     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.01059233      -180158.165    -0.998
   7   2s1/2  1/2  -1   2     -43.01062676       180157.972     0.998
                                                     -0.193     0.000

   7   2p3/2 -3/2  -2   9     -35.61458636       -30275.992    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459531       -10091.556    -0.333
   7   2p1/2 -1/2   1   5     -36.13489362       -53013.670     0.332
   7   2p3/2  1/2  -2   3     -35.61460425        10092.428     0.333
   7   2p1/2  1/2   1   2     -36.13488487        53012.831    -0.332
   7   2p3/2  3/2  -2   2     -35.61461319        30275.960     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95337663       -25413.905    -1.000
   7   3s1/2  1/2  -1   3      -3.95346498        25413.972     1.000
                                                      0.067    -0.000

   7   3p3/2 -3/2  -2  14      -2.03455258        -3605.533    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458119        -1200.436    -0.334
   7   3p1/2 -1/2   1   5      -2.09616883        -6334.274     0.334
   7   3p3/2  1/2  -2   3      -2.03460983         1203.264     0.332
   7   3p1/2  1/2   1   3      -2.09614009         6331.429    -0.332
   7   3p3/2  3/2  -2   3      -2.03463849         3605.550     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.127
                                      (S)            -0.128
  *********************************************************


          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    -430.21959775     -2312162.224    -0.990
   8   1s1/2  1/2  -1   2    -430.21960026      2312162.141     0.990
                                                     -0.083     0.000

   8   2s1/2 -1/2  -1   7     -48.06379809      -209111.742    -0.998
   8   2s1/2  1/2  -1   3     -48.06430782       209108.904     0.998
                                                     -2.838     0.000

   8   2p3/2 -3/2  -2   9     -40.11854452       -35187.069    -0.998
   8   2p3/2 -1/2  -2   3     -40.11867756       -11722.752    -0.333
   8   2p1/2 -1/2   1   5     -40.75240825       -61889.568     0.332
   8   2p3/2  1/2  -2   3     -40.11881066        11735.146     0.332
   8   2p1/2  1/2   1   3     -40.75227810        61877.661    -0.331
   8   2p3/2  3/2  -2   3     -40.11894381        35186.590     0.998
                                                      0.007     0.000

   8   3s1/2 -1/2  -1  11      -4.50143558       -29952.612    -1.000
   8   3s1/2  1/2  -1   3      -4.50263026        29953.852     1.000
                                                      1.240    -0.000

   8   3p3/2 -3/2  -2  14      -2.39376850        -4287.840    -1.000
   8   3p3/2 -1/2  -2   4      -2.39415153        -1411.489    -0.347
   8   3p1/2 -1/2   1   5      -2.47133305        -7586.331     0.346
   8   3p3/2  1/2  -2   3      -2.39453843         1447.971     0.320
   8   3p1/2  1/2   1   3      -2.47094437         7549.570    -0.319
   8   3p3/2  3/2  -2   3      -2.39492930         4288.120     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.674
                                      (S)            -1.681
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000113


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763247
                  INT       -0.0324763247     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000125585
                  INT       -0.0000125585     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003175
                  INT        0.0000003175     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240490761
                  INT       -0.0240490761     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000398808
                  INT       -0.0000398808     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000075477
                  INT       -0.0000075477     RAT   1.0000000000
 IT   3  charge   DNS        0.0010850925
                  INT        0.0010850925     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002617275
                  INT       -0.0002617275     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000051878
                  INT        0.0000051878     RAT   1.0000000000
 IT   4  charge   DNS        0.0152241267
                  INT        0.0152241267     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002862725
                  INT       -0.0002862725     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000008543
                  INT       -0.0000008543     RAT   1.0000000001
 IT   5  charge   DNS       -0.0329302857
                  INT       -0.0329302857     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000146944
                  INT       -0.0000146944     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000023
                  INT        0.0000000023     RAT   1.0000000083
 IT   6  charge   DNS       -0.0499937019
                  INT       -0.0499937019     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000645140
                  INT       -0.0000645140     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000014598
                  INT        0.0000014598     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436156559
                  INT       -0.0436156559     RAT   1.0000000000
 IT   7  spin     DNS        0.0000048143
                  INT        0.0000048143     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000053598
                  INT       -0.0000053598     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277750777
                  INT       -0.0277750777     RAT   1.0000000000
 IT   8  spin     DNS        0.0004396352
                  INT        0.0004396352     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000270160
                  INT       -0.0000270160     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000038420
 <SCF>:     TOTDOSEF    30.2881540108  TOTDOSEFX   30.2881540108

 <CHRDNS>:  TOTNOS       9.0000038420  DQ           0.0000038420
 <CHRDNS>:  TOTDOS      30.2881540108  TOTDOSX     30.2881540108


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000384 els.
 E_F CORRECTION     -0.00000013
 NEW FERMI ENERGY    0.69920423


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0001  -0.0000  -0.00000  0.00000    -0.13 s      0.00
  p    1.5605   1.5347    0.0011  -0.0001   0.00004 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0022   0.0001  -0.00011 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0005   0.0001  -0.00002  0.00000   -0.00
 sum   3.5358   2.9680    0.0039  -0.0000  -0.00009 -0.00000    -0.13 v+c   -0.13
 E_band         1.28631222 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.17 s      0.07
  p    2.6620   0.6619   -0.0016  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0504  -0.0007   0.00239 -0.00003    -0.00 cor    0.07
  f    0.3788   0.0666    0.0005   0.0000  -0.00002  0.00000   -0.00
 sum  20.5206   3.8965   -0.0515  -0.0008   0.00239 -0.00003    -0.18 v+c   -0.12
 E_band         2.21885646 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0001  -0.0001  -0.00000  0.00000    -0.39 s      0.38
  p    2.4758   0.7278   -0.0008  -0.0001   0.00002 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0262  -0.0038   0.00085  0.00006     0.03 cor    0.38
  f    0.3654   0.0633    0.0005   0.0000  -0.00002  0.00000   -0.00
 sum  20.7903   4.9896   -0.0265  -0.0039   0.00085  0.00005    -0.37 v+c    0.01
 E_band         2.86839120 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0001  -0.0001  -0.00000  0.00000    -0.62 s      0.77
  p    2.4088   0.7692   -0.0005  -0.0002   0.00002 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0197  -0.0075  -0.00171  0.00007     0.06 cor    0.76
  f    0.3523   0.0605    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  19.1709   6.0683    0.0197  -0.0077  -0.00171  0.00007    -0.56 v+c    0.20
 E_band         3.50216623 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0005   0.0000  -0.00000 -0.00000     0.10 s      0.00
  p    1.4919   1.5392    0.0012  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9189   0.3695   -0.0009  -0.0001   0.00009 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   3.9888   3.0118    0.0006  -0.0002   0.00007  0.00000     0.10 v+c    0.10
 E_band         1.26495747 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0004  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    2.0715   0.7246    0.0006  -0.0001  -0.00003  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0185  -0.0002  -0.00083  0.00001     0.00 cor    0.02
  f    0.3698   0.0687   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  14.5878   3.9358    0.0194  -0.0003  -0.00085  0.00001    -0.04 v+c   -0.02
 E_band         2.16196572 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0004   0.0000  -0.00000 -0.00000     0.07 s     -0.13
  p    1.9745   0.7830    0.0007  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   16.7903   3.5852    0.0333   0.0013  -0.00107 -0.00004    -0.01 cor   -0.13
  f    0.3550   0.0657   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  19.3389   5.0266    0.0344   0.0012  -0.00109 -0.00004     0.06 v+c   -0.07
 E_band         2.80457240 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0004   0.0002  -0.00000 -0.00000     0.97 s     -1.68
  p    1.9595   0.8148    0.0005   0.0002  -0.00002 -0.00000    -0.00 ns     0.01
  d   21.2798   4.6079    0.0405   0.0167   0.00562 -0.00023    -0.16 cor   -1.67
  f    0.3409   0.0627   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.8051   6.1069    0.0413   0.0170   0.00560 -0.00024     0.80 v+c   -0.87
 E_band         3.45571268 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2882   9.0000             0.0012           -0.00004
 E_band         4.88406468 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039432828338     
 <SCF>:   QEL    21.896544380892156     
 <SCF>:   QEL    22.989640132763608     
 <SCF>:   QEL    24.068281046801992     
 <SCF>:   QEL    13.011770980342565     
 <SCF>:   QEL    21.935751533581382     
 <SCF>:   QEL    23.026557690074196     
 <SCF>:   QEL    24.106876729972047     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00715   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00715   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00715   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00715  -0.00501
       8   721  24  24.10688   0.10688   0.00000    2   0.00715  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  8.9039D-06     B =  1.5827D-06
     rms-error for type  2:  V =  8.9951D-06     B =  9.9001D-06
     rms-error for type  3:  V =  4.9754D-06     B =  1.8111D-05
     rms-error for type  4:  V =  4.9848D-06     B =  2.4707D-05
     rms-error for type  5:  V =  1.0852D-05     B =  1.7202D-06
     rms-error for type  6:  V =  4.5203D-06     B =  1.4195D-06
     rms-error for type  7:  V =  4.4188D-06     B =  2.8794D-06
     rms-error for type  8:  V =  5.8389D-06     B =  1.1238D-05
     iter. 153     average:  V =  1.0852D-05     B =  2.4707D-05

     execution time for last iteration        13.720 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 153 ERR 0.109E-04 0.247E-04 EF  0.69920 -0.00000 D  30.288 M   0.0012  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388230     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622561     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133207     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689052
          Ti     2  22   2  p  3/2     -31.266052     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031525     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204718     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050078     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738297
          Cr     4  24   2  p  3/2     -40.104705     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410857     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647155     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159811     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715435
          Ti     6  22   2  p  3/2     -31.292445     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054670     2     2    core     -
          V      7  23   2  s  1/2     -43.010609     2     4    core     -
          V      7  23   2  p  1/2     -36.134889
          V      7  23   2  p  3/2     -35.614599     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219597     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064052     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752342
          Cr     8  24   2  p  3/2     -40.118743     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823048      -345271.651    -0.997
   1   1s1/2  1/2  -1   2    -109.38822898       345271.652     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162248       -23337.707    -1.000
   1   2s1/2  1/2  -1   2      -6.75162084        23337.706     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238397        -3544.023    -1.000
   1   2p3/2 -1/2  -2   4      -3.96238332        -1181.401    -0.333
   1   2p1/2 -1/2   1   5      -3.99470640        -6005.375     0.333
   1   2p3/2  1/2  -2   2      -3.96238267         1181.282     0.333
   1   2p1/2  1/2   1   2      -3.99470705         6005.493    -0.333
   1   2p3/2  3/2  -2   2      -3.96238202         3544.024     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    -355.62256090     -1761355.431    -0.992
   2   1s1/2  1/2  -1   1    -355.62256054      1761355.432     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321407      -154129.765    -0.999
   2   2s1/2  1/2  -1   2     -38.13319972       154129.842     0.999
                                                      0.077    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605766       -25846.428    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605384        -8615.674    -0.333
   2   2p1/2 -1/2   1   5     -31.68905021       -45067.855     0.332
   2   2p3/2  1/2  -2   2     -31.26605002         8615.283     0.333
   2   2p1/2  1/2   1   2     -31.68905396        45068.232    -0.332
   2   2p3/2  3/2  -2   2     -31.26604620        25846.441     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37051721       -21222.667    -1.000
   2   3s1/2  1/2  -1   3      -3.37047582        21222.651     1.000
                                                     -0.016     0.000

   2   3p3/2 -3/2  -2  14      -1.63849550        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63848193         -989.603    -0.332
   2   3p1/2 -1/2   1   5      -1.68657106        -5186.969     0.332
   2   3p3/2  1/2  -2   3      -1.63846838          988.194     0.334
   2   3p1/2  1/2   1   3      -1.68658464         5188.381    -0.334
   2   3p3/2  3/2  -2   3      -1.63845483         2966.691     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.062
                                      (S)             0.063
  *********************************************************


          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    -392.03152486     -2023733.299    -0.991
   3   1s1/2  1/2  -1   1    -392.03152423      2023733.311     0.991
                                                      0.013    -0.000

   3   2s1/2 -1/2  -1   7     -42.98693673      -180157.706    -0.998
   3   2s1/2  1/2  -1   3     -42.98684489       180158.211     0.998
                                                      0.505    -0.000

   3   2p3/2 -3/2  -2   9     -35.59099014       -30276.058    -0.998
   3   2p3/2 -1/2  -2   3     -35.59096602       -10093.210    -0.333
   3   2p1/2 -1/2   1   5     -36.11123443       -53012.349     0.332
   3   2p3/2  1/2  -2   3     -35.59094190        10090.858     0.333
   3   2p1/2  1/2   1   3     -36.11125805        53014.615    -0.332
   3   2p3/2  3/2  -2   2     -35.59091779        30276.143     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93378099       -25388.748    -1.000
   3   3s1/2  1/2  -1   3      -3.93354230        25388.590     1.000
                                                     -0.158     0.000

   3   3p3/2 -3/2  -2  14      -2.01616352        -3599.400    -1.000
   3   3p3/2 -1/2  -2   4      -2.01608548        -1203.661    -0.330
   3   3p1/2 -1/2   1   5      -2.07744030        -6318.495     0.330
   3   3p3/2  1/2  -2   3      -2.01600764         1195.970     0.337
   3   3p1/2  1/2   1   3      -2.07751838         6326.222    -0.336
   3   3p3/2  3/2  -2   3      -2.01592999         3599.363     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.357
                                      (S)             0.359
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000070

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471847     -2312159.483    -0.990
   4   1s1/2  1/2  -1   2    -430.20471677      2312159.519     0.990
                                                      0.036    -0.000

   4   2s1/2 -1/2  -1   7     -48.05018544      -209108.472    -0.998
   4   2s1/2  1/2  -1   3     -48.04997021       209109.667     0.998
                                                      1.195    -0.000

   4   2p3/2 -3/2  -2   9     -40.10478897       -35186.414    -0.998
   4   2p3/2 -1/2  -2   3     -40.10473269       -11731.459    -0.332
   4   2p1/2 -1/2   1   5     -40.73826941       -61880.547     0.331
   4   2p3/2  1/2  -2   3     -40.10467642        11726.219     0.333
   4   2p1/2  1/2   1   3     -40.73832445        61885.582    -0.332
   4   2p3/2  3/2  -2   2     -40.10462016        35186.615     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.48987015       -29940.340    -1.000
   4   3s1/2  1/2  -1   3      -4.48936371        29939.829     1.000
                                                     -0.510     0.000

   4   3p3/2 -3/2  -2  14      -2.38285201        -4284.526    -1.000
   4   3p3/2 -1/2  -2   4      -2.38268711        -1435.970    -0.327
   4   3p1/2 -1/2   1   5      -2.45923304        -7554.552     0.327
   4   3p3/2  1/2  -2   3      -2.38252293         1420.488     0.339
   4   3p1/2  1/2   1   3      -2.45939797         7570.149    -0.339
   4   3p3/2  3/2  -2   3      -2.38235944         4284.411     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.718
                                      (S)             0.721
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000059

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085679      -345275.142    -0.997
   5   1s1/2  1/2  -1   2    -109.41085728       345275.143     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831634       -23350.207    -1.000
   5   2s1/2  1/2  -1   2      -6.76831663        23350.208     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924775        -3547.015    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924784        -1182.330    -0.333
   5   2p1/2 -1/2   1   6      -4.01160101        -6010.459     0.333
   5   2p3/2  1/2  -2   2      -3.97924793         1182.347     0.333
   5   2p1/2  1/2   1   3      -4.01160092         6010.442    -0.333
   5   2p3/2  3/2  -2   2      -3.97924802         3547.015     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    -355.64715563     -1761353.792    -0.992
   6   1s1/2  1/2  -1   1    -355.64715484      1761353.796     0.992
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981191      -154128.752    -0.999
   6   2s1/2  1/2  -1   2     -38.15980964       154128.761     0.999
                                                      0.009    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244648       -25845.902    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244577        -8615.337    -0.333
   6   2p1/2 -1/2   1   5     -31.71543459       -45067.057     0.332
   6   2p3/2  1/2  -2   6     -31.29244506         8615.264     0.333
   6   2p1/2  1/2   1   2     -31.71543530        45067.129    -0.332
   6   2p3/2  3/2  -2   2     -31.29244435        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107424       -21256.182    -1.000
   6   3s1/2  1/2  -1   3      -3.39106670        21256.188     1.000
                                                      0.006    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730770        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730501         -991.618    -0.333
   6   3p1/2 -1/2   1   5      -1.70556296        -5200.734     0.333
   6   3p3/2  1/2  -2   3      -1.65730232          991.339     0.333
   6   3p1/2  1/2   1   3      -1.70556564         5201.011    -0.333
   6   3p3/2  3/2  -2   3      -1.65729963         2974.436     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:  0.00000016

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05467009     -2023733.589    -0.991
   7   1s1/2  1/2  -1   1    -392.05466962      2023733.588     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.01059314      -180158.158    -0.998
   7   2s1/2  1/2  -1   2     -43.01062539       180157.977     0.998
                                                     -0.180     0.000

   7   2p3/2 -3/2  -2   9     -35.61458689       -30275.991    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459527       -10091.583    -0.333
   7   2p1/2 -1/2   1   5     -36.13489302       -53013.643     0.332
   7   2p3/2  1/2  -2   3     -35.61460365        10092.400     0.333
   7   2p1/2  1/2   1   2     -36.13488483        53012.858    -0.332
   7   2p3/2  3/2  -2   2     -35.61461203        30275.961     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95337938       -25413.907    -1.000
   7   3s1/2  1/2  -1   3      -3.95346214        25413.969     1.000
                                                      0.063    -0.000

   7   3p3/2 -3/2  -2  14      -2.03455525        -3605.534    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458206        -1200.525    -0.334
   7   3p1/2 -1/2   1   5      -2.09616788        -6334.185     0.334
   7   3p3/2  1/2  -2   3      -2.03460889         1203.175     0.332
   7   3p1/2  1/2   1   3      -2.09614096         6331.519    -0.332
   7   3p3/2  3/2  -2   3      -2.03463574         3605.549     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.119
                                      (S)            -0.120
  *********************************************************


          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    -430.21959622     -2312162.220    -0.990
   8   1s1/2  1/2  -1   2    -430.21959858      2312162.142     0.990
                                                     -0.078     0.000

   8   2s1/2 -1/2  -1   7     -48.06381221      -209111.658    -0.998
   8   2s1/2  1/2  -1   3     -48.06429247       209108.984     0.998
                                                     -2.674     0.000

   8   2p3/2 -3/2  -2   9     -40.11855534       -35187.055    -0.998
   8   2p3/2 -1/2  -2   3     -40.11868069       -11723.110    -0.333
   8   2p1/2 -1/2   1   5     -40.75240374       -61889.224     0.332
   8   2p3/2  1/2  -2   3     -40.11880609        11734.787     0.332
   8   2p1/2  1/2   1   3     -40.75228112        61878.005    -0.331
   8   2p3/2  3/2  -2   3     -40.11893154        35186.603     0.998
                                                      0.007     0.000

   8   3s1/2 -1/2  -1  11      -4.50147005       -29952.647    -1.000
   8   3s1/2  1/2  -1   3      -4.50259562        29953.816     1.000
                                                      1.169    -0.000

   8   3p3/2 -3/2  -2  14      -2.39380199        -4287.848    -1.000
   8   3p3/2 -1/2  -2   4      -2.39416308        -1412.500    -0.346
   8   3p1/2 -1/2   1   5      -2.47132127        -7585.313     0.346
   8   3p3/2  1/2  -2   3      -2.39452759         1446.870     0.320
   8   3p1/2  1/2   1   3      -2.47095508         7550.679    -0.320
   8   3p3/2  3/2  -2   3      -2.39489562         4288.112     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.577
                                      (S)            -1.584
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000107


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763028
                  INT       -0.0324763028     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000118275
                  INT       -0.0000118275     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002989
                  INT        0.0000002989     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240490844
                  INT       -0.0240490844     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000375040
                  INT       -0.0000375040     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000071157
                  INT       -0.0000071157     RAT   1.0000000000
 IT   3  charge   DNS        0.0010851275
                  INT        0.0010851275     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002465285
                  INT       -0.0002465285     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000048855
                  INT        0.0000048855     RAT   1.0000000000
 IT   4  charge   DNS        0.0152243272
                  INT        0.0152243272     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002695498
                  INT       -0.0002695498     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000008018
                  INT       -0.0000008018     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329302670
                  INT       -0.0329302670     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000138404
                  INT       -0.0000138404     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000018
                  INT        0.0000000018     RAT   0.9999999939
 IT   6  charge   DNS       -0.0499936418
                  INT       -0.0499936418     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000607766
                  INT       -0.0000607766     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000013736
                  INT        0.0000013736     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436156073
                  INT       -0.0436156073     RAT   1.0000000000
 IT   7  spin     DNS        0.0000044270
                  INT        0.0000044270     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000050425
                  INT       -0.0000050425     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277752829
                  INT       -0.0277752829     RAT   1.0000000000
 IT   8  spin     DNS        0.0004140784
                  INT        0.0004140784     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000254474
                  INT       -0.0000254474     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999992929
 <SCF>:     TOTDOSEF    30.2881918574  TOTDOSEFX   30.2881918574

 <CHRDNS>:  TOTNOS       8.9999992929  DQ          -0.0000007071
 <CHRDNS>:  TOTDOS      30.2881918574  TOTDOSX     30.2881918574


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000071 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69920426


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0001  -0.0000  -0.00000  0.00000    -0.12 s      0.00
  p    1.5605   1.5347    0.0011  -0.0001   0.00004 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0021   0.0001  -0.00010 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0005   0.0000  -0.00002  0.00000   -0.00
 sum   3.5358   2.9680    0.0037  -0.0000  -0.00009 -0.00000    -0.12 v+c   -0.12
 E_band         1.28631231 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.16 s      0.06
  p    2.6620   0.6619   -0.0015  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0475  -0.0007   0.00226 -0.00003    -0.00 cor    0.06
  f    0.3788   0.0666    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  20.5206   3.8965   -0.0485  -0.0007   0.00225 -0.00003    -0.17 v+c   -0.11
 E_band         2.21885746 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0001  -0.0001  -0.00000  0.00000    -0.37 s      0.36
  p    2.4758   0.7278   -0.0008  -0.0001   0.00002 -0.00000    -0.00 ns    -0.00
  d   17.7887   3.5920   -0.0246  -0.0036   0.00080  0.00005     0.03 cor    0.36
  f    0.3654   0.0633    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  20.7904   4.9896   -0.0249  -0.0037   0.00080  0.00005    -0.35 v+c    0.01
 E_band         2.86839185 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0001  -0.0001  -0.00000  0.00000    -0.58 s      0.72
  p    2.4088   0.7692   -0.0004  -0.0002   0.00002 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0185  -0.0071  -0.00161  0.00006     0.05 cor    0.72
  f    0.3523   0.0605    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  19.1710   6.0683    0.0185  -0.0073  -0.00161  0.00006    -0.53 v+c    0.19
 E_band         3.50216705 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0004   0.0000  -0.00000 -0.00000     0.09 s      0.00
  p    1.4919   1.5392    0.0011  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9189   0.3695   -0.0009  -0.0001   0.00008 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   3.9888   3.0118    0.0006  -0.0001   0.00007  0.00000     0.09 v+c    0.10
 E_band         1.26495757 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0004  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    2.0715   0.7246    0.0006  -0.0001  -0.00003  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0174  -0.0002  -0.00079  0.00001     0.00 cor    0.02
  f    0.3698   0.0687   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  14.5878   3.9358    0.0183  -0.0003  -0.00080  0.00001    -0.04 v+c   -0.02
 E_band         2.16196601 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0004   0.0000  -0.00000 -0.00000     0.07 s     -0.12
  p    1.9745   0.7830    0.0007  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   16.7903   3.5852    0.0314   0.0013  -0.00101 -0.00003    -0.01 cor   -0.12
  f    0.3550   0.0657   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  19.3389   5.0266    0.0324   0.0012  -0.00102 -0.00003     0.05 v+c   -0.07
 E_band         2.80457249 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0004   0.0002  -0.00000 -0.00000     0.91 s     -1.58
  p    1.9595   0.8148    0.0005   0.0002  -0.00002 -0.00000    -0.00 ns     0.01
  d   21.2799   4.6079    0.0381   0.0158   0.00529 -0.00022    -0.15 cor   -1.58
  f    0.3409   0.0627   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.8052   6.1069    0.0389   0.0160   0.00528 -0.00022     0.76 v+c   -0.82
 E_band         3.45571087 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2882   9.0000             0.0011           -0.00003
 E_band         4.88406490 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039577670252     
 <SCF>:   QEL    21.896545864054282     
 <SCF>:   QEL    22.989641037237647     
 <SCF>:   QEL    24.068282103662089     
 <SCF>:   QEL    13.011771102434446     
 <SCF>:   QEL    21.935751973269419     
 <SCF>:   QEL    23.026557848423888     
 <SCF>:   QEL    24.106872799304256     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89655  -0.10345  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211419

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.0652D-05     B =  1.6115D-06
     rms-error for type  2:  V =  1.7762D-05     B =  1.0829D-05
     rms-error for type  3:  V =  7.4600D-06     B =  1.7023D-05
     rms-error for type  4:  V =  5.2539D-06     B =  2.3863D-05
     rms-error for type  5:  V =  1.1638D-05     B =  1.6236D-06
     rms-error for type  6:  V =  1.5629D-05     B =  1.2357D-06
     rms-error for type  7:  V =  7.7275D-06     B =  2.8614D-06
     rms-error for type  8:  V =  4.8237D-05     B =  1.0486D-05
     iter. 154     average:  V =  4.8237D-05     B =  2.3863D-05

     execution time for last iteration        13.666 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 154 ERR 0.482E-04 0.239E-04 EF  0.69920  0.00000 D  30.288 M   0.0011  -0.0000
     ETOT      -3090.30211419    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388230     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622561     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133207     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689052
          Ti     2  22   2  p  3/2     -31.266052     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031525     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204718     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050078     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738297
          Cr     4  24   2  p  3/2     -40.104705     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410857     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647155     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159811     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715435
          Ti     6  22   2  p  3/2     -31.292445     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054670     2     2    core     -
          V      7  23   2  s  1/2     -43.010609     2     4    core     -
          V      7  23   2  p  1/2     -36.134889
          V      7  23   2  p  3/2     -35.614599     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219597     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064052     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752342
          Cr     8  24   2  p  3/2     -40.118743     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823049      -345271.651    -0.997
   1   1s1/2  1/2  -1   2    -109.38822899       345271.652     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162248       -23337.707    -1.000
   1   2s1/2  1/2  -1   2      -6.75162084        23337.706     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238397        -3544.023    -1.000
   1   2p3/2 -1/2  -2   4      -3.96238332        -1181.401    -0.333
   1   2p1/2 -1/2   1   5      -3.99470640        -6005.375     0.333
   1   2p3/2  1/2  -2   2      -3.96238267         1181.282     0.333
   1   2p1/2  1/2   1   2      -3.99470705         6005.493    -0.333
   1   2p3/2  3/2  -2   2      -3.96238202         3544.024     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    -355.62256100     -1761355.431    -0.992
   2   1s1/2  1/2  -1   1    -355.62256063      1761355.432     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321413      -154129.765    -0.999
   2   2s1/2  1/2  -1   2     -38.13319974       154129.842     0.999
                                                      0.077    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605773       -25846.428    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605389        -8615.674    -0.333
   2   2p1/2 -1/2   1   5     -31.68905025       -45067.854     0.332
   2   2p3/2  1/2  -2   2     -31.26605006         8615.282     0.333
   2   2p1/2  1/2   1   2     -31.68905401        45068.233    -0.332
   2   2p3/2  3/2  -2   2     -31.26604623        25846.441     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37051727       -21222.667    -1.000
   2   3s1/2  1/2  -1   3      -3.37047576        21222.651     1.000
                                                     -0.016     0.000

   2   3p3/2 -3/2  -2  14      -1.63849556        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63848196         -989.605    -0.332
   2   3p1/2 -1/2   1   5      -1.68657104        -5186.967     0.332
   2   3p3/2  1/2  -2   3      -1.63846836          988.192     0.334
   2   3p1/2  1/2   1   3      -1.68658466         5188.383    -0.334
   2   3p3/2  3/2  -2   3      -1.63845478         2966.691     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.062
                                      (S)             0.063
  *********************************************************


          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    -392.03152495     -2023733.299    -0.991
   3   1s1/2  1/2  -1   1    -392.03152432      2023733.311     0.991
                                                      0.013    -0.000

   3   2s1/2 -1/2  -1   7     -42.98693688      -180157.706    -0.998
   3   2s1/2  1/2  -1   3     -42.98684481       180158.212     0.998
                                                      0.506    -0.000

   3   2p3/2 -3/2  -2   9     -35.59099028       -30276.058    -0.998
   3   2p3/2 -1/2  -2   3     -35.59096610       -10093.213    -0.333
   3   2p1/2 -1/2   1   5     -36.11123444       -53012.347     0.332
   3   2p3/2  1/2  -2   3     -35.59094192        10090.855     0.333
   3   2p1/2  1/2   1   3     -36.11125812        53014.618    -0.332
   3   2p3/2  3/2  -2   2     -35.59091774        30276.143     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93378129       -25388.748    -1.000
   3   3s1/2  1/2  -1   3      -3.93354200        25388.590     1.000
                                                     -0.159     0.000

   3   3p3/2 -3/2  -2  14      -2.01616381        -3599.400    -1.000
   3   3p3/2 -1/2  -2   4      -2.01608558        -1203.670    -0.330
   3   3p1/2 -1/2   1   5      -2.07744020        -6318.485     0.330
   3   3p3/2  1/2  -2   3      -2.01600754         1195.960     0.337
   3   3p1/2  1/2   1   3      -2.07751848         6326.232    -0.336
   3   3p3/2  3/2  -2   3      -2.01592970         3599.363     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:  0.00000070

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471860     -2312159.483    -0.990
   4   1s1/2  1/2  -1   2    -430.20471689      2312159.519     0.990
                                                      0.036    -0.000

   4   2s1/2 -1/2  -1   7     -48.05018577      -209108.470    -0.998
   4   2s1/2  1/2  -1   3     -48.04996998       209109.668     0.998
                                                      1.198    -0.000

   4   2p3/2 -3/2  -2   9     -40.10478925       -35186.413    -0.998
   4   2p3/2 -1/2  -2   3     -40.10473282       -11731.466    -0.332
   4   2p1/2 -1/2   1   5     -40.73826940       -61880.540     0.331
   4   2p3/2  1/2  -2   3     -40.10467640        11726.212     0.333
   4   2p1/2  1/2   1   3     -40.73832458        61885.589    -0.332
   4   2p3/2  3/2  -2   2     -40.10461999        35186.616     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.48987081       -29940.341    -1.000
   4   3s1/2  1/2  -1   3      -4.48936305        29939.829     1.000
                                                     -0.512     0.000

   4   3p3/2 -3/2  -2  14      -2.38285265        -4284.527    -1.000
   4   3p3/2 -1/2  -2   4      -2.38268732        -1435.990    -0.327
   4   3p1/2 -1/2   1   5      -2.45923284        -7554.531     0.327
   4   3p3/2  1/2  -2   3      -2.38252271         1420.468     0.339
   4   3p1/2  1/2   1   3      -2.45939818         7570.168    -0.339
   4   3p3/2  3/2  -2   3      -2.38235880         4284.411     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.719
                                      (S)             0.723
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000059

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085678      -345275.142    -0.997
   5   1s1/2  1/2  -1   2    -109.41085728       345275.143     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831634       -23350.207    -1.000
   5   2s1/2  1/2  -1   2      -6.76831663        23350.208     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924775        -3547.015    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924784        -1182.330    -0.333
   5   2p1/2 -1/2   1   6      -4.01160101        -6010.459     0.333
   5   2p3/2  1/2  -2   2      -3.97924793         1182.347     0.333
   5   2p1/2  1/2   1   3      -4.01160092         6010.442    -0.333
   5   2p3/2  3/2  -2   2      -3.97924802         3547.015     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    -355.64715565     -1761353.793    -0.992
   6   1s1/2  1/2  -1   1    -355.64715486      1761353.796     0.992
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981191      -154128.752    -0.999
   6   2s1/2  1/2  -1   2     -38.15980964       154128.761     0.999
                                                      0.009    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244649       -25845.902    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244578        -8615.337    -0.333
   6   2p1/2 -1/2   1   5     -31.71543460       -45067.057     0.332
   6   2p3/2  1/2  -2   6     -31.29244507         8615.264     0.333
   6   2p1/2  1/2   1   2     -31.71543530        45067.129    -0.332
   6   2p3/2  3/2  -2   2     -31.29244436        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107424       -21256.182    -1.000
   6   3s1/2  1/2  -1   3      -3.39106669        21256.188     1.000
                                                      0.006    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730771        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730501         -991.618    -0.333
   6   3p1/2 -1/2   1   5      -1.70556296        -5200.734     0.333
   6   3p3/2  1/2  -2   3      -1.65730232          991.339     0.333
   6   3p1/2  1/2   1   3      -1.70556564         5201.011    -0.333
   6   3p3/2  3/2  -2   3      -1.65729963         2974.436     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:  0.00000016

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05467012     -2023733.589    -0.991
   7   1s1/2  1/2  -1   1    -392.05466965      2023733.588     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.01059310      -180158.158    -0.998
   7   2s1/2  1/2  -1   2     -43.01062544       180157.977     0.998
                                                     -0.181     0.000

   7   2p3/2 -3/2  -2   9     -35.61458687       -30275.991    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459527       -10091.582    -0.333
   7   2p1/2 -1/2   1   5     -36.13489304       -53013.645     0.332
   7   2p3/2  1/2  -2   3     -35.61460367        10092.402     0.333
   7   2p1/2  1/2   1   2     -36.13488482        53012.856    -0.332
   7   2p3/2  3/2  -2   2     -35.61461207        30275.960     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95337926       -25413.907    -1.000
   7   3s1/2  1/2  -1   3      -3.95346226        25413.969     1.000
                                                      0.063    -0.000

   7   3p3/2 -3/2  -2  14      -2.03455514        -3605.534    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458202        -1200.521    -0.334
   7   3p1/2 -1/2   1   5      -2.09616792        -6334.188     0.334
   7   3p3/2  1/2  -2   3      -2.03460893         1203.178     0.332
   7   3p1/2  1/2   1   3      -2.09614092         6331.516    -0.332
   7   3p3/2  3/2  -2   3      -2.03463585         3605.549     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.119
                                      (S)            -0.120
  *********************************************************


          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    -430.21959628     -2312162.220    -0.990
   8   1s1/2  1/2  -1   2    -430.21959866      2312162.142     0.990
                                                     -0.079     0.000

   8   2s1/2 -1/2  -1   7     -48.06381163      -209111.662    -0.998
   8   2s1/2  1/2  -1   3     -48.06429307       209108.981     0.998
                                                     -2.681     0.000

   8   2p3/2 -3/2  -2   9     -40.11855489       -35187.056    -0.998
   8   2p3/2 -1/2  -2   3     -40.11868055       -11723.095    -0.333
   8   2p1/2 -1/2   1   5     -40.75240392       -61889.238     0.332
   8   2p3/2  1/2  -2   3     -40.11880626        11734.801     0.332
   8   2p1/2  1/2   1   3     -40.75228099        61877.992    -0.331
   8   2p3/2  3/2  -2   3     -40.11893202        35186.603     0.998
                                                      0.007     0.000

   8   3s1/2 -1/2  -1  11      -4.50146866       -29952.646    -1.000
   8   3s1/2  1/2  -1   3      -4.50259700        29953.817     1.000
                                                      1.172    -0.000

   8   3p3/2 -3/2  -2  14      -2.39380064        -4287.848    -1.000
   8   3p3/2 -1/2  -2   4      -2.39416261        -1412.459    -0.346
   8   3p1/2 -1/2   1   5      -2.47132174        -7585.354     0.346
   8   3p3/2  1/2  -2   3      -2.39452802         1446.914     0.320
   8   3p1/2  1/2   1   3      -2.47095464         7550.634    -0.320
   8   3p3/2  3/2  -2   3      -2.39489697         4288.113     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.581
                                      (S)            -1.587
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000107


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763075
                  INT       -0.0324763075     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000118569
                  INT       -0.0000118569     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002997
                  INT        0.0000002997     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240490618
                  INT       -0.0240490618     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000376006
                  INT       -0.0000376006     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000071330
                  INT       -0.0000071330     RAT   1.0000000000
 IT   3  charge   DNS        0.0010851330
                  INT        0.0010851330     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002471422
                  INT       -0.0002471422     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000048978
                  INT        0.0000048978     RAT   1.0000000000
 IT   4  charge   DNS        0.0152243096
                  INT        0.0152243096     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002702255
                  INT       -0.0002702255     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000008040
                  INT       -0.0000008040     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329302695
                  INT       -0.0329302695     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000138748
                  INT       -0.0000138748     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000019
                  INT        0.0000000019     RAT   0.9999999617
 IT   6  charge   DNS       -0.0499936481
                  INT       -0.0499936481     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000609268
                  INT       -0.0000609268     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000013772
                  INT        0.0000013772     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436156186
                  INT       -0.0436156186     RAT   1.0000000000
 IT   7  spin     DNS        0.0000044452
                  INT        0.0000044452     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000050554
                  INT       -0.0000050554     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277752899
                  INT       -0.0277752899     RAT   1.0000000000
 IT   8  spin     DNS        0.0004151098
                  INT        0.0004151098     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000255106
                  INT       -0.0000255106     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999840
 <SCF>:     TOTDOSEF    30.2881841627  TOTDOSEFX   30.2881841627

 <CHRDNS>:  TOTNOS       8.9999999840  DQ          -0.0000000160
 <CHRDNS>:  TOTDOS      30.2881841627  TOTDOSX     30.2881841627


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000002 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69920426


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0001  -0.0000  -0.00000  0.00000    -0.12 s      0.00
  p    1.5605   1.5347    0.0011  -0.0001   0.00004 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0021   0.0001  -0.00010 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0005   0.0000  -0.00002  0.00000   -0.00
 sum   3.5358   2.9680    0.0037  -0.0000  -0.00009 -0.00000    -0.12 v+c   -0.12
 E_band         1.28631230 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.16 s      0.06
  p    2.6620   0.6619   -0.0015  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0476  -0.0007   0.00226 -0.00003    -0.00 cor    0.06
  f    0.3788   0.0666    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  20.5206   3.8965   -0.0486  -0.0007   0.00225 -0.00003    -0.17 v+c   -0.11
 E_band         2.21885745 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0001  -0.0001  -0.00000  0.00000    -0.37 s      0.36
  p    2.4758   0.7278   -0.0008  -0.0001   0.00002 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0247  -0.0036   0.00081  0.00005     0.03 cor    0.36
  f    0.3654   0.0633    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  20.7904   4.9896   -0.0250  -0.0037   0.00081  0.00005    -0.35 v+c    0.01
 E_band         2.86839184 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0001  -0.0001  -0.00000  0.00000    -0.58 s      0.72
  p    2.4088   0.7692   -0.0004  -0.0002   0.00002 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0186  -0.0071  -0.00161  0.00006     0.05 cor    0.72
  f    0.3523   0.0605    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  19.1710   6.0683    0.0186  -0.0073  -0.00161  0.00006    -0.53 v+c    0.19
 E_band         3.50216703 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0004   0.0000  -0.00000 -0.00000     0.09 s      0.00
  p    1.4919   1.5392    0.0011  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9189   0.3695   -0.0009  -0.0001   0.00008 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   3.9888   3.0118    0.0006  -0.0001   0.00007  0.00000     0.09 v+c    0.10
 E_band         1.26495757 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0004  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    2.0715   0.7246    0.0006  -0.0001  -0.00003  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0174  -0.0002  -0.00079  0.00001     0.00 cor    0.02
  f    0.3698   0.0687   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  14.5878   3.9358    0.0183  -0.0003  -0.00081  0.00001    -0.04 v+c   -0.02
 E_band         2.16196600 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0004   0.0000  -0.00000 -0.00000     0.07 s     -0.12
  p    1.9745   0.7830    0.0007  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   16.7903   3.5852    0.0315   0.0013  -0.00101 -0.00003    -0.01 cor   -0.12
  f    0.3550   0.0657   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  19.3389   5.0266    0.0324   0.0012  -0.00103 -0.00003     0.05 v+c   -0.07
 E_band         2.80457249 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0004   0.0002  -0.00000 -0.00000     0.91 s     -1.59
  p    1.9595   0.8148    0.0005   0.0002  -0.00002 -0.00000    -0.00 ns     0.01
  d   21.2799   4.6079    0.0382   0.0158   0.00530 -0.00022    -0.15 cor   -1.58
  f    0.3409   0.0627   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.8052   6.1069    0.0390   0.0161   0.00529 -0.00022     0.76 v+c   -0.82
 E_band         3.45571091 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2882   9.0000             0.0011           -0.00003
 E_band         4.88406490 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039572200436     
 <SCF>:   QEL    21.896545838679984     
 <SCF>:   QEL    22.989641016936691     
 <SCF>:   QEL    24.068282073070726     
 <SCF>:   QEL    13.011771100526614     
 <SCF>:   QEL    21.935751964216351     
 <SCF>:   QEL    23.026557844477537     
 <SCF>:   QEL    24.106872895151401     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89655  -0.10345  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211419

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.0576D-05     B =  1.6069D-06
     rms-error for type  2:  V =  1.7618D-05     B =  1.0770D-05
     rms-error for type  3:  V =  7.3985D-06     B =  1.7075D-05
     rms-error for type  4:  V =  5.1477D-06     B =  2.3889D-05
     rms-error for type  5:  V =  1.1530D-05     B =  1.6275D-06
     rms-error for type  6:  V =  1.5319D-05     B =  1.2424D-06
     rms-error for type  7:  V =  7.4944D-06     B =  2.8620D-06
     rms-error for type  8:  V =  4.7130D-05     B =  1.0515D-05
     iter. 155     average:  V =  4.7130D-05     B =  2.3889D-05

     execution time for last iteration        13.731 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 155 ERR 0.471E-04 0.239E-04 EF  0.69920  0.00000 D  30.288 M   0.0011  -0.0000
     ETOT      -3090.30211419    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388230     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622562     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133207     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689053
          Ti     2  22   2  p  3/2     -31.266053     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031526     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111247
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204719     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050078     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738297
          Cr     4  24   2  p  3/2     -40.104705     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410857     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647155     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159811     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715435
          Ti     6  22   2  p  3/2     -31.292445     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054670     2     2    core     -
          V      7  23   2  s  1/2     -43.010609     2     4    core     -
          V      7  23   2  p  1/2     -36.134889
          V      7  23   2  p  3/2     -35.614599     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219597     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064052     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752342
          Cr     8  24   2  p  3/2     -40.118743     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823077      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38822922       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162255       -23337.707    -1.000
   1   2s1/2  1/2  -1   2      -6.75162084        23337.707     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238405        -3544.023    -1.000
   1   2p3/2 -1/2  -2   4      -3.96238338        -1181.403    -0.333
   1   2p1/2 -1/2   1   5      -3.99470644        -6005.372     0.333
   1   2p3/2  1/2  -2   2      -3.96238271         1181.279     0.333
   1   2p1/2  1/2   1   2      -3.99470712         6005.496    -0.333
   1   2p3/2  3/2  -2   2      -3.96238204         3544.024     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    -355.62256218     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256180      1761355.433     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321494      -154129.764    -0.999
   2   2s1/2  1/2  -1   2     -38.13319982       154129.845     0.999
                                                      0.081    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605854       -25846.428    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605452        -8615.684    -0.333
   2   2p1/2 -1/2   1   5     -31.68905069       -45067.845     0.332
   2   2p3/2  1/2  -2   2     -31.26605050         8615.272     0.333
   2   2p1/2  1/2   1   2     -31.68905464        45068.243    -0.332
   2   2p3/2  3/2  -2   2     -31.26604647        25846.441     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37051831       -21222.668    -1.000
   2   3s1/2  1/2  -1   3      -3.37047469        21222.652     1.000
                                                     -0.016     0.000

   2   3p3/2 -3/2  -2  14      -1.63849658        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63848229         -989.641    -0.332
   2   3p1/2 -1/2   1   5      -1.68657068        -5186.931     0.332
   2   3p3/2  1/2  -2   3      -1.63846800          988.156     0.334
   2   3p1/2  1/2   1   3      -1.68658500         5188.419    -0.334
   2   3p3/2  3/2  -2   3      -1.63845372         2966.691     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.066
                                      (S)             0.066
  *********************************************************


          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    -392.03152595     -2023733.299    -0.991
   3   1s1/2  1/2  -1   1    -392.03152529      2023733.313     0.991
                                                      0.013    -0.000

   3   2s1/2 -1/2  -1   7     -42.98693912      -180157.696    -0.998
   3   2s1/2  1/2  -1   3     -42.98684319       180158.223     0.998
                                                      0.527    -0.000

   3   2p3/2 -3/2  -2   9     -35.59099219       -30276.056    -0.998
   3   2p3/2 -1/2  -2   3     -35.59096699       -10093.262    -0.333
   3   2p1/2 -1/2   1   5     -36.11123434       -53012.299     0.332
   3   2p3/2  1/2  -2   3     -35.59094180        10090.805     0.333
   3   2p1/2  1/2   1   3     -36.11125901        53014.666    -0.332
   3   2p3/2  3/2  -2   2     -35.59091661        30276.145     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93378625       -25388.752    -1.000
   3   3s1/2  1/2  -1   3      -3.93353693        25388.587     1.000
                                                     -0.165     0.000

   3   3p3/2 -3/2  -2  14      -2.01616867        -3599.401    -1.000
   3   3p3/2 -1/2  -2   4      -2.01608714        -1203.834    -0.330
   3   3p1/2 -1/2   1   5      -2.07743852        -6318.321     0.330
   3   3p3/2  1/2  -2   3      -2.01600583         1195.800     0.337
   3   3p1/2  1/2   1   3      -2.07752008         6326.392    -0.337
   3   3p3/2  3/2  -2   3      -2.01592474         3599.362     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.373
                                      (S)             0.375
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000073

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471971     -2312159.483    -0.990
   4   1s1/2  1/2  -1   2    -430.20471791      2312159.521     0.990
                                                      0.038    -0.000

   4   2s1/2 -1/2  -1   7     -48.05019110      -209108.444    -0.998
   4   2s1/2  1/2  -1   3     -48.04996529       209109.698     0.998
                                                      1.254    -0.000

   4   2p3/2 -3/2  -2   9     -40.10479359       -35186.409    -0.998
   4   2p3/2 -1/2  -2   3     -40.10473454       -11731.588    -0.332
   4   2p1/2 -1/2   1   5     -40.73826853       -61880.423     0.331
   4   2p3/2  1/2  -2   3     -40.10467550        11726.091     0.333
   4   2p1/2  1/2   1   3     -40.73832627        61885.706    -0.332
   4   2p3/2  3/2  -2   2     -40.10461647        35186.621     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.48988252       -29940.353    -1.000
   4   3s1/2  1/2  -1   3      -4.48935124        29939.817     1.000
                                                     -0.536     0.000

   4   3p3/2 -3/2  -2  14      -2.38286403        -4284.529    -1.000
   4   3p3/2 -1/2  -2   4      -2.38269102        -1436.357    -0.327
   4   3p1/2 -1/2   1   5      -2.45922903        -7554.162     0.327
   4   3p3/2  1/2  -2   3      -2.38251879         1420.116     0.339
   4   3p1/2  1/2   1   3      -2.45940203         7570.524    -0.339
   4   3p3/2  3/2  -2   3      -2.38234733         4284.409     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.752
                                      (S)             0.756
  *********************************************************


          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    -109.41085649      -345275.142    -0.997
   5   1s1/2  1/2  -1   2    -109.41085702       345275.143     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831621       -23350.207    -1.000
   5   2s1/2  1/2  -1   2      -6.76831653        23350.208     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924761        -3547.015    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924771        -1182.329    -0.333
   5   2p1/2 -1/2   1   6      -4.01160089        -6010.460     0.333
   5   2p3/2  1/2  -2   2      -3.97924781         1182.347     0.333
   5   2p1/2  1/2   1   3      -4.01160079         6010.441    -0.333
   5   2p3/2  3/2  -2   2      -3.97924791         3547.015     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    -355.64715549     -1761353.792    -0.992
   6   1s1/2  1/2  -1   2    -355.64715466      1761353.796     0.992
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981175      -154128.752    -0.999
   6   2s1/2  1/2  -1   2     -38.15980946       154128.760     0.999
                                                      0.009    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244634       -25845.902    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244562        -8615.338    -0.333
   6   2p1/2 -1/2   1   5     -31.71543443       -45067.057     0.332
   6   2p3/2  1/2  -2   6     -31.29244489         8615.264     0.333
   6   2p1/2  1/2   1   2     -31.71543514        45067.129    -0.332
   6   2p3/2  3/2  -2   2     -31.29244417        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107421       -21256.182    -1.000
   6   3s1/2  1/2  -1   3      -3.39106657        21256.188     1.000
                                                      0.006    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730769        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730496         -991.620    -0.333
   6   3p1/2 -1/2   1   5      -1.70556287        -5200.732     0.333
   6   3p3/2  1/2  -2   3      -1.65730222          991.337     0.333
   6   3p1/2  1/2   1   3      -1.70556559         5201.013    -0.333
   6   3p3/2  3/2  -2   3      -1.65729949         2974.436     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:  0.00000016

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466996     -2023733.589    -0.991
   7   1s1/2  1/2  -1   1    -392.05466947      2023733.587     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.01059202      -180158.163    -0.998
   7   2s1/2  1/2  -1   2     -43.01062616       180157.972     0.998
                                                     -0.191     0.000

   7   2p3/2 -3/2  -2   9     -35.61458599       -30275.992    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459486       -10091.560    -0.333
   7   2p1/2 -1/2   1   5     -36.13489310       -53013.666     0.332
   7   2p3/2  1/2  -2   3     -35.61460373        10092.424     0.333
   7   2p1/2  1/2   1   2     -36.13488442        53012.835    -0.332
   7   2p3/2  3/2  -2   2     -35.61461260        30275.960     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95337688       -25413.905    -1.000
   7   3s1/2  1/2  -1   3      -3.95346448        25413.971     1.000
                                                      0.066    -0.000

   7   3p3/2 -3/2  -2  14      -2.03455282        -3605.533    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458119        -1200.447    -0.334
   7   3p1/2 -1/2   1   5      -2.09616859        -6334.262     0.334
   7   3p3/2  1/2  -2   3      -2.03460959         1203.252     0.332
   7   3p1/2  1/2   1   3      -2.09614009         6331.441    -0.332
   7   3p3/2  3/2  -2   3      -2.03463802         3605.550     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.126
                                      (S)            -0.127
  *********************************************************


          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    -430.21959613     -2312162.222    -0.990
   8   1s1/2  1/2  -1   2    -430.21959860      2312162.140     0.990
                                                     -0.082     0.000

   8   2s1/2 -1/2  -1   7     -48.06380086      -209111.720    -0.998
   8   2s1/2  1/2  -1   3     -48.06430301       209108.924     0.998
                                                     -2.796     0.000

   8   2p3/2 -3/2  -2   9     -40.11854640       -35187.065    -0.998
   8   2p3/2 -1/2  -2   3     -40.11867746       -11722.844    -0.333
   8   2p1/2 -1/2   1   5     -40.75240618       -61889.479     0.332
   8   2p3/2  1/2  -2   3     -40.11880857        11735.053     0.332
   8   2p1/2  1/2   1   3     -40.75227797        61877.749    -0.331
   8   2p3/2  3/2  -2   3     -40.11893974        35186.593     0.998
                                                      0.007     0.000

   8   3s1/2 -1/2  -1  11      -4.50144418       -29952.620    -1.000
   8   3s1/2  1/2  -1   3      -4.50262110        29953.841     1.000
                                                      1.222    -0.000

   8   3p3/2 -3/2  -2  14      -2.39377687        -4287.842    -1.000
   8   3p3/2 -1/2  -2   4      -2.39415427        -1411.749    -0.346
   8   3p1/2 -1/2   1   5      -2.47132978        -7586.070     0.346
   8   3p3/2  1/2  -2   3      -2.39453541         1447.688     0.320
   8   3p1/2  1/2   1   3      -2.47094688         7549.854    -0.320
   8   3p3/2  3/2  -2   3      -2.39492041         4288.118     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.649
                                      (S)            -1.656
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000111


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324762920
                  INT       -0.0324762920     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000123741
                  INT       -0.0000123741     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003130
                  INT        0.0000003130     RAT   0.9999999999
 IT   2  charge   DNS       -0.0240492144
                  INT       -0.0240492144     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000392527
                  INT       -0.0000392527     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000074379
                  INT       -0.0000074379     RAT   1.0000000000
 IT   3  charge   DNS        0.0010850910
                  INT        0.0010850910     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002578725
                  INT       -0.0002578725     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000051111
                  INT        0.0000051111     RAT   1.0000000000
 IT   4  charge   DNS        0.0152242924
                  INT        0.0152242924     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002821499
                  INT       -0.0002821499     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000008460
                  INT       -0.0000008460     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329302675
                  INT       -0.0329302675     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000144775
                  INT       -0.0000144775     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000027
                  INT        0.0000000027     RAT   1.0000000197
 IT   6  charge   DNS       -0.0499936409
                  INT       -0.0499936409     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000635546
                  INT       -0.0000635546     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000014402
                  INT        0.0000014402     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436155638
                  INT       -0.0436155638     RAT   1.0000000000
 IT   7  spin     DNS        0.0000048752
                  INT        0.0000048752     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000052889
                  INT       -0.0000052889     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277751000
                  INT       -0.0277751000     RAT   1.0000000000
 IT   8  spin     DNS        0.0004331842
                  INT        0.0004331842     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000266191
                  INT       -0.0000266191     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999986131
 <SCF>:     TOTDOSEF    30.2882012729  TOTDOSEFX   30.2882012729

 <CHRDNS>:  TOTNOS       8.9999986131  DQ          -0.0000013869
 <CHRDNS>:  TOTDOS      30.2882012729  TOTDOSX     30.2882012729


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000139 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.69920430


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0001  -0.0000  -0.00000  0.00000    -0.13 s      0.00
  p    1.5605   1.5347    0.0011  -0.0001   0.00004 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0022   0.0001  -0.00011 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0005   0.0000  -0.00002  0.00000   -0.00
 sum   3.5358   2.9680    0.0038  -0.0000  -0.00009 -0.00000    -0.13 v+c   -0.13
 E_band         1.28631246 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.17 s      0.07
  p    2.6620   0.6619   -0.0015  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0497  -0.0007   0.00236 -0.00003    -0.00 cor    0.07
  f    0.3788   0.0666    0.0005   0.0000  -0.00002  0.00000   -0.00
 sum  20.5207   3.8965   -0.0508  -0.0007   0.00235 -0.00003    -0.18 v+c   -0.11
 E_band         2.21885735 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0001  -0.0001  -0.00000  0.00000    -0.39 s      0.38
  p    2.4758   0.7278   -0.0008  -0.0001   0.00002 -0.00000    -0.00 ns    -0.00
  d   17.7887   3.5920   -0.0258  -0.0038   0.00084  0.00005     0.03 cor    0.37
  f    0.3654   0.0633    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  20.7904   4.9896   -0.0261  -0.0039   0.00084  0.00005    -0.36 v+c    0.01
 E_band         2.86839191 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0001  -0.0001  -0.00000  0.00000    -0.61 s      0.76
  p    2.4088   0.7692   -0.0005  -0.0002   0.00002 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0194  -0.0074  -0.00169  0.00007     0.06 cor    0.75
  f    0.3523   0.0605    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  19.1710   6.0683    0.0195  -0.0076  -0.00169  0.00006    -0.56 v+c    0.20
 E_band         3.50216718 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0005   0.0000  -0.00000 -0.00000     0.10 s      0.00
  p    1.4919   1.5392    0.0012  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9189   0.3695   -0.0009  -0.0001   0.00008 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   3.9888   3.0118    0.0006  -0.0002   0.00007  0.00000     0.10 v+c    0.10
 E_band         1.26495767 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0004  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    2.0715   0.7246    0.0006  -0.0001  -0.00003  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0182  -0.0002  -0.00082  0.00001     0.00 cor    0.02
  f    0.3698   0.0687   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  14.5878   3.9358    0.0191  -0.0003  -0.00084  0.00001    -0.04 v+c   -0.02
 E_band         2.16196612 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0004   0.0000  -0.00000 -0.00000     0.07 s     -0.13
  p    1.9745   0.7830    0.0007  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   16.7903   3.5852    0.0329   0.0013  -0.00105 -0.00004    -0.01 cor   -0.13
  f    0.3550   0.0657   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  19.3389   5.0266    0.0339   0.0012  -0.00107 -0.00004     0.06 v+c   -0.07
 E_band         2.80457274 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0004   0.0002  -0.00000 -0.00000     0.95 s     -1.66
  p    1.9595   0.8148    0.0005   0.0002  -0.00002 -0.00000    -0.00 ns     0.01
  d   21.2799   4.6079    0.0399   0.0165   0.00553 -0.00023    -0.16 cor   -1.65
  f    0.3409   0.0627   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.8051   6.1069    0.0407   0.0168   0.00552 -0.00023     0.79 v+c   -0.86
 E_band         3.45571088 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2882   9.0000             0.0011           -0.00004
 E_band         4.88406513 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039687686764     
 <SCF>:   QEL    21.896545472907889     
 <SCF>:   QEL    22.989640839890470     
 <SCF>:   QEL    24.068282117014807     
 <SCF>:   QEL    13.011771025543842     
 <SCF>:   QEL    21.935751897960412     
 <SCF>:   QEL    23.026557916567999     
 <SCF>:   QEL    24.106872994106400     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89655  -0.10345  -0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687  -0.00000    2   0.00714  -0.00500

     total energy       -3090.30211419

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  9.4940D-06     B =  1.5258D-06
     rms-error for type  2:  V =  1.2910D-05     B =  9.6727D-06
     rms-error for type  3:  V =  5.3939D-06     B =  1.7635D-05
     rms-error for type  4:  V =  5.6306D-06     B =  2.4340D-05
     rms-error for type  5:  V =  1.0300D-05     B =  1.6962D-06
     rms-error for type  6:  V =  1.3843D-05     B =  1.3360D-06
     rms-error for type  7:  V =  7.7606D-06     B =  2.4086D-06
     rms-error for type  8:  V =  4.4351D-05     B =  1.1055D-05
     iter. 156     average:  V =  4.4351D-05     B =  2.4340D-05

     execution time for last iteration        13.729 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 156 ERR 0.444E-04 0.243E-04 EF  0.69920  0.00000 D  30.288 M   0.0011  -0.0000
     ETOT      -3090.30211419    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388231     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622566     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031529     2     2    core     -
          V      3  23   2  s  1/2     -42.986892     2     4    core     -
          V      3  23   2  p  1/2     -36.111248
          V      3  23   2  p  3/2     -35.590956     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204723     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050080     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738299
          Cr     4  24   2  p  3/2     -40.104707     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410857     2     2    core     -
          Al     5  13   2  s  1/2      -6.768317     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647156     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159811     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715435
          Ti     6  22   2  p  3/2     -31.292446     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391071     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054670     2     2    core     -
          V      7  23   2  s  1/2     -43.010609     2     4    core     -
          V      7  23   2  p  1/2     -36.134889
          V      7  23   2  p  3/2     -35.614600     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034596     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219599     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064052     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752343
          Cr     8  24   2  p  3/2     -40.118744     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823160      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38823009       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162270       -23337.708    -1.000
   1   2s1/2  1/2  -1   2      -6.75162104        23337.707     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238424        -3544.024    -1.000
   1   2p3/2 -1/2  -2   4      -3.96238359        -1181.401    -0.333
   1   2p1/2 -1/2   1   5      -3.99470667        -6005.375     0.333
   1   2p3/2  1/2  -2   2      -3.96238294         1181.281     0.333
   1   2p1/2  1/2   1   2      -3.99470733         6005.494    -0.333
   1   2p3/2  3/2  -2   2      -3.96238229         3544.024     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    -355.62256570     -1761355.434    -0.992
   2   1s1/2  1/2  -1   1    -355.62256533      1761355.436     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321632      -154129.769    -0.999
   2   2s1/2  1/2  -1   2     -38.13320160       154129.848     0.999
                                                      0.079    -0.000

   2   2p3/2 -3/2  -2  10     -31.26606018       -25846.429    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605626        -8615.679    -0.333
   2   2p1/2 -1/2   1   5     -31.68905256       -45067.852     0.332
   2   2p3/2  1/2  -2   2     -31.26605235         8615.278     0.333
   2   2p1/2  1/2   1   2     -31.68905640        45068.239    -0.332
   2   2p3/2  3/2  -2   2     -31.26604843        25846.442     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37051790       -21222.669    -1.000
   2   3s1/2  1/2  -1   3      -3.37047543        21222.654     1.000
                                                     -0.016     0.000

   2   3p3/2 -3/2  -2  14      -1.63849614        -2966.696    -1.000
   2   3p3/2 -1/2  -2   3      -1.63848222         -989.621    -0.332
   2   3p1/2 -1/2   1   5      -1.68657100        -5186.951     0.332
   2   3p3/2  1/2  -2   3      -1.63846831          988.176     0.334
   2   3p1/2  1/2   1   3      -1.68658494         5188.400    -0.334
   2   3p3/2  3/2  -2   3      -1.63845441         2966.691     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.064
                                      (S)             0.064
  *********************************************************


          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    -392.03152901     -2023733.302    -0.991
   3   1s1/2  1/2  -1   1    -392.03152837      2023733.315     0.991
                                                      0.013    -0.000

   3   2s1/2 -1/2  -1   7     -42.98693914      -180157.707    -0.998
   3   2s1/2  1/2  -1   3     -42.98684581       180158.220     0.998
                                                      0.513    -0.000

   3   2p3/2 -3/2  -2   9     -35.59099268       -30276.058    -0.998
   3   2p3/2 -1/2  -2   3     -35.59096817       -10093.229    -0.333
   3   2p1/2 -1/2   1   5     -36.11123621       -53012.333     0.332
   3   2p3/2  1/2  -2   3     -35.59094366        10090.839     0.333
   3   2p1/2  1/2   1   3     -36.11126021        53014.635    -0.332
   3   2p3/2  3/2  -2   2     -35.59091915        30276.145     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93378302       -25388.751    -1.000
   3   3s1/2  1/2  -1   3      -3.93354045        25388.590     1.000
                                                     -0.161     0.000

   3   3p3/2 -3/2  -2  14      -2.01616549        -3599.401    -1.000
   3   3p3/2 -1/2  -2   4      -2.01608618        -1203.724    -0.330
   3   3p1/2 -1/2   1   5      -2.07743976        -6318.432     0.330
   3   3p3/2  1/2  -2   3      -2.01600708         1195.908     0.337
   3   3p1/2  1/2   1   3      -2.07751910         6326.285    -0.336
   3   3p3/2  3/2  -2   3      -2.01592818         3599.363     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.363
                                      (S)             0.365
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000071

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20472354     -2312159.487    -0.990
   4   1s1/2  1/2  -1   2    -430.20472180      2312159.524     0.990
                                                      0.037    -0.000

   4   2s1/2 -1/2  -1   7     -48.05018942      -209108.467    -0.998
   4   2s1/2  1/2  -1   3     -48.04997040       209109.683     0.998
                                                      1.216    -0.000

   4   2p3/2 -3/2  -2   9     -40.10479289       -35186.413    -0.998
   4   2p3/2 -1/2  -2   3     -40.10473561       -11731.506    -0.332
   4   2p1/2 -1/2   1   5     -40.73827139       -61880.505     0.331
   4   2p3/2  1/2  -2   3     -40.10467835        11726.174     0.333
   4   2p1/2  1/2   1   3     -40.73832739        61885.629    -0.332
   4   2p3/2  3/2  -2   2     -40.10462110        35186.619     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.48987471       -29940.347    -1.000
   4   3s1/2  1/2  -1   3      -4.48935943        29939.827     1.000
                                                     -0.520     0.000

   4   3p3/2 -3/2  -2  14      -2.38285641        -4284.528    -1.000
   4   3p3/2 -1/2  -2   4      -2.38268864        -1436.107    -0.327
   4   3p1/2 -1/2   1   5      -2.45923177        -7554.414     0.327
   4   3p3/2  1/2  -2   3      -2.38252160         1420.356     0.339
   4   3p1/2  1/2   1   3      -2.45939956         7570.282    -0.339
   4   3p3/2  3/2  -2   3      -2.38235528         4284.411     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.730
                                      (S)             0.733
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000060

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085651      -345275.142    -0.997
   5   1s1/2  1/2  -1   2    -109.41085702       345275.143     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831642       -23350.207    -1.000
   5   2s1/2  1/2  -1   2      -6.76831673        23350.208     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924781        -3547.015    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924790        -1182.329    -0.333
   5   2p1/2 -1/2   1   6      -4.01160108        -6010.459     0.333
   5   2p3/2  1/2  -2   2      -3.97924800         1182.347     0.333
   5   2p1/2  1/2   1   3      -4.01160098         6010.441    -0.333
   5   2p3/2  3/2  -2   2      -3.97924810         3547.015     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    -355.64715608     -1761353.793    -0.992
   6   1s1/2  1/2  -1   2    -355.64715527      1761353.797     0.992
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981205      -154128.753    -0.999
   6   2s1/2  1/2  -1   2     -38.15980983       154128.761     0.999
                                                      0.008    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244667       -25845.902    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244597        -8615.337    -0.333
   6   2p1/2 -1/2   1   5     -31.71543480       -45067.058     0.332
   6   2p3/2  1/2  -2   6     -31.29244527         8615.265     0.333
   6   2p1/2  1/2   1   2     -31.71543550        45067.129    -0.332
   6   2p3/2  3/2  -2   2     -31.29244457        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107425       -21256.182    -1.000
   6   3s1/2  1/2  -1   3      -3.39106685        21256.188     1.000
                                                      0.006    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730771        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730506         -991.616    -0.333
   6   3p1/2 -1/2   1   5      -1.70556306        -5200.736     0.333
   6   3p3/2  1/2  -2   3      -1.65730241          991.341     0.333
   6   3p1/2  1/2   1   3      -1.70556569         5201.008    -0.333
   6   3p3/2  3/2  -2   3      -1.65729977         2974.436     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:  0.00000016

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05467063     -2023733.590    -0.991
   7   1s1/2  1/2  -1   1    -392.05467015      2023733.588     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.01059300      -180158.160    -0.998
   7   2s1/2  1/2  -1   2     -43.01062588       180157.976     0.998
                                                     -0.184     0.000

   7   2p3/2 -3/2  -2   9     -35.61458687       -30275.992    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459541       -10091.576    -0.333
   7   2p1/2 -1/2   1   5     -36.13489332       -53013.651     0.332
   7   2p3/2  1/2  -2   3     -35.61460395        10092.408     0.333
   7   2p1/2  1/2   1   2     -36.13488497        53012.850    -0.332
   7   2p3/2  3/2  -2   2     -35.61461249        30275.960     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95337865       -25413.906    -1.000
   7   3s1/2  1/2  -1   3      -3.95346300        25413.970     1.000
                                                      0.064    -0.000

   7   3p3/2 -3/2  -2  14      -2.03455454        -3605.534    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458186        -1200.499    -0.334
   7   3p1/2 -1/2   1   5      -2.09616820        -6334.210     0.334
   7   3p3/2  1/2  -2   3      -2.03460921         1203.200     0.332
   7   3p1/2  1/2   1   3      -2.09614076         6331.494    -0.332
   7   3p3/2  3/2  -2   3      -2.03463657         3605.550     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.121
                                      (S)            -0.122
  *********************************************************


          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    -430.21959761     -2312162.223    -0.990
   8   1s1/2  1/2  -1   2    -430.21960001      2312162.143     0.990
                                                     -0.080     0.000

   8   2s1/2 -1/2  -1   7     -48.06380842      -209111.682    -0.998
   8   2s1/2  1/2  -1   3     -48.06429627       209108.965     0.998
                                                     -2.716     0.000

   8   2p3/2 -3/2  -2   9     -40.11855252       -35187.059    -0.998
   8   2p3/2 -1/2  -2   3     -40.11867985       -11723.018    -0.333
   8   2p1/2 -1/2   1   5     -40.75240488       -61889.314     0.332
   8   2p3/2  1/2  -2   3     -40.11880723        11734.879     0.332
   8   2p1/2  1/2   1   3     -40.75228032        61877.917    -0.331
   8   2p3/2  3/2  -2   3     -40.11893467        35186.600     0.998
                                                      0.007     0.000

   8   3s1/2 -1/2  -1  11      -4.50146117       -29952.637    -1.000
   8   3s1/2  1/2  -1   3      -4.50260461        29953.823     1.000
                                                      1.187    -0.000

   8   3p3/2 -3/2  -2  14      -2.39379340        -4287.846    -1.000
   8   3p3/2 -1/2  -2   4      -2.39416017        -1412.238    -0.346
   8   3p1/2 -1/2   1   5      -2.47132439        -7585.576     0.346
   8   3p3/2  1/2  -2   3      -2.39453047         1447.154     0.320
   8   3p1/2  1/2   1   3      -2.47095237         7550.391    -0.320
   8   3p3/2  3/2  -2   3      -2.39490441         4288.114     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.602
                                      (S)            -1.609
  *********************************************************


          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       -0.0324763239
                  INT       -0.0324763239     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000120205
                  INT       -0.0000120205     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003038
                  INT        0.0000003038     RAT   1.0000000001
 IT   2  charge   DNS       -0.0240490815
                  INT       -0.0240490815     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000381945
                  INT       -0.0000381945     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000072224
                  INT       -0.0000072224     RAT   1.0000000000
 IT   3  charge   DNS        0.0010850771
                  INT        0.0010850771     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002505259
                  INT       -0.0002505259     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000049670
                  INT        0.0000049670     RAT   1.0000000000
 IT   4  charge   DNS        0.0152241802
                  INT        0.0152241802     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002739742
                  INT       -0.0002739742     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000008150
                  INT       -0.0000008150     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329302816
                  INT       -0.0329302816     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000140651
                  INT       -0.0000140651     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000019
                  INT        0.0000000019     RAT   1.0000000516
 IT   6  charge   DNS       -0.0499936995
                  INT       -0.0499936995     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000617520
                  INT       -0.0000617520     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000013967
                  INT        0.0000013967     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436156646
                  INT       -0.0436156646     RAT   1.0000000000
 IT   7  spin     DNS        0.0000045603
                  INT        0.0000045603     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000051265
                  INT       -0.0000051265     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277751862
                  INT       -0.0277751862     RAT   1.0000000000
 IT   8  spin     DNS        0.0004207810
                  INT        0.0004207810     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000258563
                  INT       -0.0000258563     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000023206
 <SCF>:     TOTDOSEF    30.2881679104  TOTDOSEFX   30.2881679104

 <CHRDNS>:  TOTNOS       9.0000023206  DQ           0.0000023206
 <CHRDNS>:  TOTDOS      30.2881679104  TOTDOSX     30.2881679104


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000232 els.
 E_F CORRECTION     -0.00000008
 NEW FERMI ENERGY    0.69920423


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0001  -0.0000  -0.00000  0.00000    -0.12 s      0.00
  p    1.5605   1.5347    0.0011  -0.0001   0.00004 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0021   0.0001  -0.00010 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0005   0.0000  -0.00002  0.00000   -0.00
 sum   3.5358   2.9680    0.0037  -0.0000  -0.00009 -0.00000    -0.13 v+c   -0.13
 E_band         1.28631213 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.17 s      0.06
  p    2.6620   0.6619   -0.0015  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0483  -0.0007   0.00229 -0.00003    -0.00 cor    0.06
  f    0.3788   0.0666    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  20.5206   3.8965   -0.0493  -0.0007   0.00228 -0.00003    -0.17 v+c   -0.11
 E_band         2.21885602 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0001  -0.0001  -0.00000  0.00000    -0.38 s      0.37
  p    2.4758   0.7278   -0.0008  -0.0001   0.00002 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0250  -0.0037   0.00082  0.00005     0.03 cor    0.36
  f    0.3654   0.0633    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  20.7903   4.9896   -0.0253  -0.0038   0.00082  0.00005    -0.35 v+c    0.01
 E_band         2.86839087 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0001  -0.0001  -0.00000  0.00000    -0.59 s      0.73
  p    2.4088   0.7692   -0.0004  -0.0002   0.00002 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0188  -0.0072  -0.00164  0.00006     0.05 cor    0.73
  f    0.3523   0.0605    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  19.1709   6.0683    0.0189  -0.0074  -0.00163  0.00006    -0.54 v+c    0.19
 E_band         3.50216617 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0005   0.0000  -0.00000 -0.00000     0.09 s      0.00
  p    1.4919   1.5392    0.0012  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9189   0.3695   -0.0009  -0.0001   0.00008 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   3.9888   3.0118    0.0006  -0.0001   0.00007  0.00000     0.10 v+c    0.10
 E_band         1.26495747 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0004  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    2.0715   0.7246    0.0006  -0.0001  -0.00003  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0177  -0.0002  -0.00080  0.00001     0.00 cor    0.02
  f    0.3698   0.0687   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  14.5878   3.9358    0.0186  -0.0003  -0.00082  0.00001    -0.04 v+c   -0.02
 E_band         2.16196573 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0004   0.0000  -0.00000 -0.00000     0.07 s     -0.12
  p    1.9745   0.7830    0.0007  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   16.7903   3.5852    0.0319   0.0013  -0.00102 -0.00004    -0.01 cor   -0.12
  f    0.3550   0.0657   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  19.3389   5.0266    0.0329   0.0012  -0.00104 -0.00003     0.05 v+c   -0.07
 E_band         2.80457242 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0004   0.0002  -0.00000 -0.00000     0.93 s     -1.61
  p    1.9595   0.8148    0.0005   0.0002  -0.00002 -0.00000    -0.00 ns     0.01
  d   21.2799   4.6079    0.0387   0.0160   0.00538 -0.00022    -0.15 cor   -1.60
  f    0.3409   0.0627   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.8051   6.1069    0.0395   0.0163   0.00536 -0.00023     0.77 v+c   -0.83
 E_band         3.45571329 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2882   9.0000             0.0011           -0.00003
 E_band         4.88406466 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039275371913     
 <SCF>:   QEL    21.896543554567604     
 <SCF>:   QEL    22.989639656688745     
 <SCF>:   QEL    24.068280917377937     
 <SCF>:   QEL    13.011771069896989     
 <SCF>:   QEL    21.935751540581990     
 <SCF>:   QEL    23.026557768148169     
 <SCF>:   QEL    24.106877802948205     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00715   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00715   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00715   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00715  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00715  -0.00501

     total energy       -3090.30211419

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  7.6566D-06     B =  1.3978D-06
     rms-error for type  2:  V =  6.5527D-06     B =  8.8978D-06
     rms-error for type  3:  V =  4.3685D-06     B =  1.7792D-05
     rms-error for type  4:  V =  4.8779D-06     B =  2.3072D-05
     rms-error for type  5:  V =  1.0419D-05     B =  1.6897D-06
     rms-error for type  6:  V =  3.3382D-06     B =  1.2563D-06
     rms-error for type  7:  V =  5.6479D-06     B =  3.1030D-06
     rms-error for type  8:  V =  8.2411D-06     B =  1.0950D-05
     iter. 157     average:  V =  1.0419D-05     B =  2.3072D-05

     execution time for last iteration        13.724 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 157 ERR 0.104E-04 0.231E-04 EF  0.69920 -0.00000 D  30.288 M   0.0011  -0.0000
     ETOT      -3090.30211419    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388230     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622562     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689053
          Ti     2  22   2  p  3/2     -31.266053     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031525     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111247
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204718     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050078     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738297
          Cr     4  24   2  p  3/2     -40.104705     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410857     2     2    core     -
          Al     5  13   2  s  1/2      -6.768317     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647155     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159811     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715435
          Ti     6  22   2  p  3/2     -31.292445     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391071     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054669     2     2    core     -
          V      7  23   2  s  1/2     -43.010609     2     4    core     -
          V      7  23   2  p  1/2     -36.134889
          V      7  23   2  p  3/2     -35.614599     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034596     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219596     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064052     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752342
          Cr     8  24   2  p  3/2     -40.118743     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823096      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38822955       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162260       -23337.707    -1.000
   1   2s1/2  1/2  -1   2      -6.75162106        23337.707     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238411        -3544.024    -1.000
   1   2p3/2 -1/2  -2   4      -3.96238350        -1181.397    -0.333
   1   2p1/2 -1/2   1   5      -3.99470662        -6005.378     0.333
   1   2p3/2  1/2  -2   2      -3.96238289         1181.285     0.333
   1   2p1/2  1/2   1   2      -3.99470723         6005.490    -0.333
   1   2p3/2  3/2  -2   2      -3.96238228         3544.024     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    -355.62256213     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256179      1761355.433     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321426      -154129.769    -0.999
   2   2s1/2  1/2  -1   2     -38.13320086       154129.840     0.999
                                                      0.072    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605802       -25846.428    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605445        -8615.661    -0.333
   2   2p1/2 -1/2   1   5     -31.68905107       -45067.868     0.332
   2   2p3/2  1/2  -2   2     -31.26605088         8615.296     0.333
   2   2p1/2  1/2   1   2     -31.68905457        45068.220    -0.332
   2   2p3/2  3/2  -2   2     -31.26604732        25846.440     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37051594       -21222.667    -1.000
   2   3s1/2  1/2  -1   3      -3.37047732        21222.653     1.000
                                                     -0.015     0.000

   2   3p3/2 -3/2  -2  14      -1.63849423        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63848157         -989.556    -0.333
   2   3p1/2 -1/2   1   5      -1.68657161        -5187.017     0.332
   2   3p3/2  1/2  -2   3      -1.63846892          988.241     0.334
   2   3p1/2  1/2   1   3      -1.68658428         5188.334    -0.334
   2   3p3/2  3/2  -2   3      -1.63845628         2966.691     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.058
                                      (S)             0.058
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000026

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152554     -2023733.300    -0.991
   3   1s1/2  1/2  -1   1    -392.03152495      2023733.311     0.991
                                                      0.012    -0.000

   3   2s1/2 -1/2  -1   7     -42.98693424      -180157.722    -0.998
   3   2s1/2  1/2  -1   3     -42.98684804       180158.196     0.998
                                                      0.474    -0.000

   3   2p3/2 -3/2  -2   9     -35.59098830       -30276.061    -0.998
   3   2p3/2 -1/2  -2   3     -35.59096566       -10093.138    -0.333
   3   2p1/2 -1/2   1   5     -36.11123553       -53012.419     0.332
   3   2p3/2  1/2  -2   3     -35.59094302        10090.930     0.333
   3   2p1/2  1/2   1   3     -36.11125770        53014.546    -0.332
   3   2p3/2  3/2  -2   2     -35.59092038        30276.141     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93377373       -25388.743    -1.000
   3   3s1/2  1/2  -1   3      -3.93354969        25388.595     1.000
                                                     -0.148     0.000

   3   3p3/2 -3/2  -2  14      -2.01615642        -3599.399    -1.000
   3   3p3/2 -1/2  -2   4      -2.01608318        -1203.422    -0.330
   3   3p1/2 -1/2   1   5      -2.07744273        -6318.735     0.330
   3   3p3/2  1/2  -2   3      -2.01601011         1196.203     0.336
   3   3p1/2  1/2   1   3      -2.07751602         6325.988    -0.336
   3   3p3/2  3/2  -2   3      -2.01593722         3599.364     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.335
                                      (S)             0.337
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000065

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471884     -2312159.484    -0.990
   4   1s1/2  1/2  -1   2    -430.20471724      2312159.518     0.990
                                                      0.034    -0.000

   4   2s1/2 -1/2  -1   7     -48.05017896      -209108.509    -0.998
   4   2s1/2  1/2  -1   3     -48.04997720       209109.630     0.998
                                                      1.120    -0.000

   4   2p3/2 -3/2  -2   9     -40.10478396       -35186.420    -0.998
   4   2p3/2 -1/2  -2   3     -40.10473120       -11731.295    -0.332
   4   2p1/2 -1/2   1   5     -40.73827141       -61880.705     0.331
   4   2p3/2  1/2  -2   3     -40.10467845        11726.383     0.333
   4   2p1/2  1/2   1   3     -40.73832300        61885.425    -0.332
   4   2p3/2  3/2  -2   2     -40.10462571        35186.609     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.48985440       -29940.324    -1.000
   4   3s1/2  1/2  -1   3      -4.48937962        29939.846     1.000
                                                     -0.478     0.000

   4   3p3/2 -3/2  -2  14      -2.38283668        -4284.523    -1.000
   4   3p3/2 -1/2  -2   4      -2.38268214        -1435.477    -0.328
   4   3p1/2 -1/2   1   5      -2.45923819        -7555.048     0.328
   4   3p3/2  1/2  -2   3      -2.38252822         1420.963     0.339
   4   3p1/2  1/2   1   3      -2.45939280         7569.670    -0.338
   4   3p3/2  3/2  -2   3      -2.38237491         4284.415     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.673
                                      (S)             0.676
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000056

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085668      -345275.142    -0.997
   5   1s1/2  1/2  -1   2    -109.41085714       345275.143     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831642       -23350.207    -1.000
   5   2s1/2  1/2  -1   2      -6.76831669        23350.208     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924782        -3547.015    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924791        -1182.331    -0.333
   5   2p1/2 -1/2   1   6      -4.01160107        -6010.458     0.333
   5   2p3/2  1/2  -2   2      -3.97924799         1182.346     0.333
   5   2p1/2  1/2   1   3      -4.01160098         6010.443    -0.333
   5   2p3/2  3/2  -2   2      -3.97924807         3547.015     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    -355.64715529     -1761353.792    -0.992
   6   1s1/2  1/2  -1   1    -355.64715455      1761353.796     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981181      -154128.752    -0.999
   6   2s1/2  1/2  -1   2     -38.15980964       154128.760     0.999
                                                      0.008    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244636       -25845.902    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244568        -8615.335    -0.333
   6   2p1/2 -1/2   1   5     -31.71543453       -45067.059     0.332
   6   2p3/2  1/2  -2   6     -31.29244500         8615.266     0.333
   6   2p1/2  1/2   1   2     -31.71543520        45067.127    -0.332
   6   2p3/2  3/2  -2   2     -31.29244433        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107414       -21256.182    -1.000
   6   3s1/2  1/2  -1   3      -3.39106695        21256.188     1.000
                                                      0.005    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730758        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730502         -991.611    -0.333
   6   3p1/2 -1/2   1   5      -1.70556310        -5200.741     0.333
   6   3p3/2  1/2  -2   3      -1.65730246          991.346     0.333
   6   3p1/2  1/2   1   3      -1.70556565         5201.004    -0.333
   6   3p3/2  3/2  -2   3      -1.65729989         2974.436     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:  0.00000015

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466962     -2023733.589    -0.991
   7   1s1/2  1/2  -1   1    -392.05466918      2023733.587     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.01059402      -180158.151    -0.998
   7   2s1/2  1/2  -1   2     -43.01062421       180157.983     0.998
                                                     -0.169     0.000

   7   2p3/2 -3/2  -2   9     -35.61458752       -30275.990    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459536       -10091.610    -0.333
   7   2p1/2 -1/2   1   5     -36.13489258       -53013.618     0.332
   7   2p3/2  1/2  -2   2     -35.61460320        10092.374     0.333
   7   2p1/2  1/2   1   2     -36.13488491        53012.883    -0.332
   7   2p3/2  3/2  -2   2     -35.61461104        30275.961     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95338209       -25413.909    -1.000
   7   3s1/2  1/2  -1   3      -3.95345954        25413.967     1.000
                                                      0.059    -0.000

   7   3p3/2 -3/2  -2  14      -2.03455789        -3605.534    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458298        -1200.609    -0.334
   7   3p1/2 -1/2   1   5      -2.09616707        -6334.099     0.334
   7   3p3/2  1/2  -2   3      -2.03460808         1203.089     0.332
   7   3p1/2  1/2   1   3      -2.09614187         6331.605    -0.332
   7   3p3/2  3/2  -2   3      -2.03463321         3605.549     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.111
                                      (S)            -0.112
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000015

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21959495     -2312162.217    -0.990
   8   1s1/2  1/2  -1   2    -430.21959717      2312162.143     0.990
                                                     -0.074     0.000

   8   2s1/2 -1/2  -1   7     -48.06382626      -209111.575    -0.998
   8   2s1/2  1/2  -1   3     -48.06427707       209109.065     0.998
                                                     -2.510     0.000

   8   2p3/2 -3/2  -2   9     -40.11856611       -35187.041    -0.998
   8   2p3/2 -1/2  -2   3     -40.11868378       -11723.467    -0.333
   8   2p1/2 -1/2   1   5     -40.75239922       -61888.880     0.332
   8   2p3/2  1/2  -2   3     -40.11880149        11734.428     0.332
   8   2p1/2  1/2   1   3     -40.75228411        61878.349    -0.331
   8   2p3/2  3/2  -2   3     -40.11891925        35186.617     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.50150465       -29952.682    -1.000
   8   3s1/2  1/2  -1   3      -4.50256119        29953.779     1.000
                                                      1.097    -0.000

   8   3p3/2 -3/2  -2  14      -2.39383563        -4287.856    -1.000
   8   3p3/2 -1/2  -2   4      -2.39417477        -1413.511    -0.345
   8   3p1/2 -1/2   1   5      -2.47130973        -7584.293     0.345
   8   3p3/2  1/2  -2   3      -2.39451693         1445.773     0.321
   8   3p1/2  1/2   1   3      -2.47096599         7551.783    -0.321
   8   3p3/2  3/2  -2   3      -2.39486219         4288.104     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.480
                                      (S)            -1.486
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000100


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763205
                  INT       -0.0324763205     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000111019
                  INT       -0.0000111019     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002805
                  INT        0.0000002805     RAT   0.9999999998
 IT   2  charge   DNS       -0.0240489476
                  INT       -0.0240489476     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000351600
                  INT       -0.0000351600     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000066830
                  INT       -0.0000066830     RAT   1.0000000000
 IT   3  charge   DNS        0.0010851538
                  INT        0.0010851538     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002313625
                  INT       -0.0002313625     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000045833
                  INT        0.0000045833     RAT   1.0000000000
 IT   4  charge   DNS        0.0152243474
                  INT        0.0152243474     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002529244
                  INT       -0.0002529244     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000007504
                  INT       -0.0000007504     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329302693
                  INT       -0.0329302693     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000129903
                  INT       -0.0000129903     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000015
                  INT        0.0000000015     RAT   0.9999999692
 IT   6  charge   DNS       -0.0499936557
                  INT       -0.0499936557     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000570531
                  INT       -0.0000570531     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000012879
                  INT        0.0000012879     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436156685
                  INT       -0.0436156685     RAT   1.0000000000
 IT   7  spin     DNS        0.0000040792
                  INT        0.0000040792     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000047296
                  INT       -0.0000047296     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277754949
                  INT       -0.0277754949     RAT   1.0000000000
 IT   8  spin     DNS        0.0003885903
                  INT        0.0003885903     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000238838
                  INT       -0.0000238838     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002560
 <SCF>:     TOTDOSEF    30.2881780098  TOTDOSEFX   30.2881780098

 <CHRDNS>:  TOTNOS       9.0000002560  DQ           0.0000002560
 <CHRDNS>:  TOTDOS      30.2881780098  TOTDOSX     30.2881780098


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000026 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69920422


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0001  -0.0000  -0.00000  0.00000    -0.11 s      0.00
  p    1.5605   1.5347    0.0010  -0.0001   0.00004 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0019   0.0001  -0.00010 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum   3.5358   2.9680    0.0034  -0.0000  -0.00008 -0.00000    -0.12 v+c   -0.12
 E_band         1.28631215 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.15 s      0.06
  p    2.6620   0.6619   -0.0014  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0446  -0.0006   0.00212 -0.00003    -0.00 cor    0.06
  f    0.3788   0.0666    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  20.5206   3.8965   -0.0455  -0.0007   0.00211 -0.00003    -0.16 v+c   -0.10
 E_band         2.21885724 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0001  -0.0001  -0.00000  0.00000    -0.35 s      0.34
  p    2.4758   0.7278   -0.0007  -0.0001   0.00002 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0231  -0.0034   0.00076  0.00005     0.03 cor    0.34
  f    0.3654   0.0633    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  20.7903   4.9896   -0.0234  -0.0035   0.00076  0.00005    -0.33 v+c    0.01
 E_band         2.86839156 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0001  -0.0001  -0.00000  0.00000    -0.55 s      0.68
  p    2.4088   0.7692   -0.0004  -0.0001   0.00002 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0174  -0.0066  -0.00151  0.00006     0.05 cor    0.67
  f    0.3523   0.0605    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  19.1710   6.0683    0.0174  -0.0068  -0.00151  0.00006    -0.50 v+c    0.17
 E_band         3.50216681 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0004   0.0000  -0.00000 -0.00000     0.09 s      0.00
  p    1.4919   1.5392    0.0011  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9189   0.3695   -0.0008  -0.0001   0.00008 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   3.9888   3.0118    0.0005  -0.0001   0.00006  0.00000     0.09 v+c    0.09
 E_band         1.26495746 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0004  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    2.0715   0.7246    0.0006  -0.0001  -0.00002  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0163  -0.0002  -0.00074  0.00001     0.00 cor    0.02
  f    0.3698   0.0687   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  14.5878   3.9358    0.0171  -0.0003  -0.00075  0.00001    -0.03 v+c   -0.02
 E_band         2.16196587 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0004   0.0000  -0.00000 -0.00000     0.06 s     -0.11
  p    1.9745   0.7830    0.0007  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   16.7903   3.5852    0.0294   0.0012  -0.00094 -0.00003    -0.01 cor   -0.11
  f    0.3550   0.0657   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  19.3389   5.0266    0.0304   0.0011  -0.00096 -0.00003     0.05 v+c   -0.06
 E_band         2.80457227 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0004   0.0001  -0.00000 -0.00000     0.85 s     -1.49
  p    1.9595   0.8148    0.0005   0.0001  -0.00002 -0.00000    -0.00 ns     0.01
  d   21.2799   4.6079    0.0358   0.0148   0.00497 -0.00021    -0.14 cor   -1.48
  f    0.3409   0.0627   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.8052   6.1069    0.0365   0.0151   0.00495 -0.00021     0.71 v+c   -0.77
 E_band         3.45571144 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2882   9.0000             0.0010           -0.00003
 E_band         4.88406469 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039451456303     
 <SCF>:   QEL    21.896545584450678     
 <SCF>:   QEL    22.989640854678523     
 <SCF>:   QEL    24.068281864132846     
 <SCF>:   QEL    13.011771116537471     
 <SCF>:   QEL    21.935751932455780     
 <SCF>:   QEL    23.026557770845926     
 <SCF>:   QEL    24.106873752992200     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00714   0.00500
       2   721  22  21.89655  -0.10345   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211419

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  9.6634D-06     B =  1.5302D-06
     rms-error for type  2:  V =  1.5017D-05     B =  1.0851D-05
     rms-error for type  3:  V =  7.1601D-06     B =  1.5996D-05
     rms-error for type  4:  V =  4.2949D-06     B =  2.2419D-05
     rms-error for type  5:  V =  1.0927D-05     B =  1.5393D-06
     rms-error for type  6:  V =  1.3137D-05     B =  1.0012D-06
     rms-error for type  7:  V =  5.3002D-06     B =  2.7803D-06
     rms-error for type  8:  V =  3.7919D-05     B =  9.8887D-06
     iter. 158     average:  V =  3.7919D-05     B =  2.2419D-05

     execution time for last iteration        13.737 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 158 ERR 0.379E-04 0.224E-04 EF  0.69920 -0.00000 D  30.288 M   0.0010  -0.0000
     ETOT      -3090.30211419    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388230     2     2    core     -
          Al     1  13   2  s  1/2      -6.751622     2     4    core     -
          Al     1  13   2  p  1/2      -3.994707
          Al     1  13   2  p  3/2      -3.962383     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622562     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689053
          Ti     2  22   2  p  3/2     -31.266053     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031525     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111247
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204718     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050078     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738297
          Cr     4  24   2  p  3/2     -40.104705     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410857     2     2    core     -
          Al     5  13   2  s  1/2      -6.768317     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647155     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159811     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715435
          Ti     6  22   2  p  3/2     -31.292445     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391071     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054669     2     2    core     -
          V      7  23   2  s  1/2     -43.010609     2     4    core     -
          V      7  23   2  p  1/2     -36.134889
          V      7  23   2  p  3/2     -35.614599     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034596     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219595     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064051     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752341
          Cr     8  24   2  p  3/2     -40.118742     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823102      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38822963       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162262       -23337.707    -1.000
   1   2s1/2  1/2  -1   2      -6.75162111        23337.707     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238413        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238353        -1181.396    -0.333
   1   2p1/2 -1/2   1   5      -3.99470666        -6005.379     0.333
   1   2p3/2  1/2  -2   2      -3.96238293         1181.286     0.333
   1   2p1/2  1/2   1   2      -3.99470726         6005.489    -0.333
   1   2p3/2  3/2  -2   2      -3.96238233         3544.024     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (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    -355.62256212     -1761355.431    -0.992
   2   1s1/2  1/2  -1   1    -355.62256179      1761355.433     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321416      -154129.769    -0.999
   2   2s1/2  1/2  -1   2     -38.13320101       154129.840     0.999
                                                      0.070    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605794       -25846.428    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605444        -8615.657    -0.333
   2   2p1/2 -1/2   1   5     -31.68905113       -45067.871     0.332
   2   2p3/2  1/2  -2   2     -31.26605094         8615.299     0.333
   2   2p1/2  1/2   1   2     -31.68905456        45068.217    -0.332
   2   2p3/2  3/2  -2   2     -31.26604744        25846.440     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37051560       -21222.667    -1.000
   2   3s1/2  1/2  -1   3      -3.37047768        21222.653     1.000
                                                     -0.014     0.000

   2   3p3/2 -3/2  -2  14      -1.63849389        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63848147         -989.544    -0.333
   2   3p1/2 -1/2   1   5      -1.68657173        -5187.028     0.332
   2   3p3/2  1/2  -2   3      -1.63846905          988.253     0.334
   2   3p1/2  1/2   1   3      -1.68658417         5188.323    -0.334
   2   3p3/2  3/2  -2   3      -1.63845663         2966.691     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.057
                                      (S)             0.057
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000026

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152541     -2023733.300    -0.991
   3   1s1/2  1/2  -1   1    -392.03152483      2023733.311     0.991
                                                      0.012    -0.000

   3   2s1/2 -1/2  -1   7     -42.98693349      -180157.726    -0.998
   3   2s1/2  1/2  -1   3     -42.98684870       180158.192     0.998
                                                      0.466    -0.000

   3   2p3/2 -3/2  -2   9     -35.59098769       -30276.061    -0.998
   3   2p3/2 -1/2  -2   3     -35.59096542       -10093.120    -0.333
   3   2p1/2 -1/2   1   5     -36.11123566       -53012.437     0.332
   3   2p3/2  1/2  -2   3     -35.59094315        10090.948     0.333
   3   2p1/2  1/2   1   3     -36.11125746        53014.528    -0.332
   3   2p3/2  3/2  -2   2     -35.59092088        30276.140     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93377190       -25388.742    -1.000
   3   3s1/2  1/2  -1   3      -3.93355153        25388.596     1.000
                                                     -0.146     0.000

   3   3p3/2 -3/2  -2  14      -2.01615462        -3599.399    -1.000
   3   3p3/2 -1/2  -2   4      -2.01608259        -1203.362    -0.330
   3   3p1/2 -1/2   1   5      -2.07744333        -6318.795     0.330
   3   3p3/2  1/2  -2   3      -2.01601072         1196.262     0.336
   3   3p1/2  1/2   1   3      -2.07751542         6325.929    -0.336
   3   3p3/2  3/2  -2   3      -2.01593902         3599.364     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.330
                                      (S)             0.332
  *********************************************************


          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    -430.20471852     -2312159.484    -0.990
   4   1s1/2  1/2  -1   2    -430.20471694      2312159.518     0.990
                                                      0.033    -0.000

   4   2s1/2 -1/2  -1   7     -48.05017715      -209108.518    -0.998
   4   2s1/2  1/2  -1   3     -48.04997876       209109.620     0.998
                                                      1.102    -0.000

   4   2p3/2 -3/2  -2   9     -40.10478250       -35186.422    -0.998
   4   2p3/2 -1/2  -2   3     -40.10473062       -11731.254    -0.332
   4   2p1/2 -1/2   1   5     -40.73827169       -61880.744     0.331
   4   2p3/2  1/2  -2   3     -40.10467875        11726.424     0.333
   4   2p1/2  1/2   1   3     -40.73832242        61885.385    -0.332
   4   2p3/2  3/2  -2   2     -40.10462689        35186.608     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.48985043       -29940.320    -1.000
   4   3s1/2  1/2  -1   3      -4.48938360        29939.850     1.000
                                                     -0.470     0.000

   4   3p3/2 -3/2  -2  14      -2.38283282        -4284.522    -1.000
   4   3p3/2 -1/2  -2   4      -2.38268087        -1435.354    -0.328
   4   3p1/2 -1/2   1   5      -2.45923946        -7555.173     0.328
   4   3p3/2  1/2  -2   3      -2.38252953         1421.083     0.338
   4   3p1/2  1/2   1   3      -2.45939149         7569.550    -0.338
   4   3p3/2  3/2  -2   3      -2.38237878         4284.416     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.662
                                      (S)             0.665
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000055

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085664      -345275.142    -0.997
   5   1s1/2  1/2  -1   2    -109.41085709       345275.143     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831642       -23350.207    -1.000
   5   2s1/2  1/2  -1   2      -6.76831669        23350.208     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924782        -3547.015    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924790        -1182.331    -0.333
   5   2p1/2 -1/2   1   6      -4.01160106        -6010.458     0.333
   5   2p3/2  1/2  -2   2      -3.97924798         1182.346     0.333
   5   2p1/2  1/2   1   3      -4.01160098         6010.443    -0.333
   5   2p3/2  3/2  -2   2      -3.97924807         3547.015     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    -355.64715510     -1761353.792    -0.992
   6   1s1/2  1/2  -1   1    -355.64715437      1761353.795     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.15981174      -154128.751    -0.999
   6   2s1/2  1/2  -1   2     -38.15980959       154128.760     0.999
                                                      0.008    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244627       -25845.902    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244560        -8615.335    -0.333
   6   2p1/2 -1/2   1   5     -31.71543446       -45067.059     0.332
   6   2p3/2  1/2  -2   6     -31.29244494         8615.267     0.333
   6   2p1/2  1/2   1   2     -31.71543512        45067.126    -0.332
   6   2p3/2  3/2  -2   2     -31.29244427        25845.903     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107410       -21256.182    -1.000
   6   3s1/2  1/2  -1   3      -3.39106700        21256.188     1.000
                                                      0.005    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730754        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730501         -991.610    -0.333
   6   3p1/2 -1/2   1   5      -1.70556312        -5200.742     0.333
   6   3p3/2  1/2  -2   3      -1.65730248          991.347     0.333
   6   3p1/2  1/2   1   3      -1.70556564         5201.002    -0.333
   6   3p3/2  3/2  -2   3      -1.65729995         2974.436     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:  0.00000015

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466938     -2023733.589    -0.991
   7   1s1/2  1/2  -1   1    -392.05466895      2023733.587     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.01059419      -180158.150    -0.998
   7   2s1/2  1/2  -1   2     -43.01062386       180157.984     0.998
                                                     -0.166     0.000

   7   2p3/2 -3/2  -2   9     -35.61458762       -30275.990    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459532       -10091.616    -0.333
   7   2p1/2 -1/2   1   5     -36.13489240       -53013.612     0.332
   7   2p3/2  1/2  -2   2     -35.61460303        10092.368     0.333
   7   2p1/2  1/2   1   2     -36.13488486        53012.889    -0.332
   7   2p3/2  3/2  -2   2     -35.61461073        30275.962     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95338276       -25413.909    -1.000
   7   3s1/2  1/2  -1   3      -3.95345888        25413.967     1.000
                                                      0.058    -0.000

   7   3p3/2 -3/2  -2  14      -2.03455854        -3605.534    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458320        -1200.631    -0.334
   7   3p1/2 -1/2   1   5      -2.09616685        -6334.078     0.334
   7   3p3/2  1/2  -2   3      -2.03460787         1203.068     0.332
   7   3p1/2  1/2   1   3      -2.09614209         6331.627    -0.332
   7   3p3/2  3/2  -2   3      -2.03463257         3605.549     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.109
                                      (S)            -0.110
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000015

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21959437     -2312162.216    -0.990
   8   1s1/2  1/2  -1   2    -430.21959655      2312162.143     0.990
                                                     -0.072     0.000

   8   2s1/2 -1/2  -1   7     -48.06382971      -209111.553    -0.998
   8   2s1/2  1/2  -1   3     -48.06427311       209109.084     0.998
                                                     -2.469     0.000

   8   2p3/2 -3/2  -2   9     -40.11856872       -35187.037    -0.998
   8   2p3/2 -1/2  -2   3     -40.11868445       -11723.557    -0.333
   8   2p1/2 -1/2   1   5     -40.75239797       -61888.793     0.332
   8   2p3/2  1/2  -2   3     -40.11880023        11734.338     0.332
   8   2p1/2  1/2   1   3     -40.75228475        61878.436    -0.331
   8   2p3/2  3/2  -2   3     -40.11891605        35186.620     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.50151335       -29952.691    -1.000
   8   3s1/2  1/2  -1   3      -4.50255252        29953.770     1.000
                                                      1.079    -0.000

   8   3p3/2 -3/2  -2  14      -2.39384408        -4287.858    -1.000
   8   3p3/2 -1/2  -2   4      -2.39417769        -1413.766    -0.345
   8   3p1/2 -1/2   1   5      -2.47130682        -7584.036     0.345
   8   3p3/2  1/2  -2   3      -2.39451423         1445.498     0.321
   8   3p1/2  1/2   1   3      -2.47096873         7552.060    -0.321
   8   3p3/2  3/2  -2   3      -2.39485377         4288.102     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.456
                                      (S)            -1.462
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000098


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763225
                  INT       -0.0324763225     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000109191
                  INT       -0.0000109191     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002759
                  INT        0.0000002759     RAT   0.9999999999
 IT   2  charge   DNS       -0.0240489261
                  INT       -0.0240489261     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000345705
                  INT       -0.0000345705     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000065740
                  INT       -0.0000065740     RAT   1.0000000000
 IT   3  charge   DNS        0.0010851584
                  INT        0.0010851584     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002275512
                  INT       -0.0002275512     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000045076
                  INT        0.0000045076     RAT   1.0000000000
 IT   4  charge   DNS        0.0152243612
                  INT        0.0152243612     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002487451
                  INT       -0.0002487451     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000007376
                  INT       -0.0000007376     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329302686
                  INT       -0.0329302686     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000127764
                  INT       -0.0000127764     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000015
                  INT        0.0000000015     RAT   1.0000000181
 IT   6  charge   DNS       -0.0499936553
                  INT       -0.0499936553     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000561157
                  INT       -0.0000561157     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000012665
                  INT        0.0000012665     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436156766
                  INT       -0.0436156766     RAT   1.0000000000
 IT   7  spin     DNS        0.0000039954
                  INT        0.0000039954     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000046510
                  INT       -0.0000046510     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277755408
                  INT       -0.0277755408     RAT   1.0000000000
 IT   8  spin     DNS        0.0003821837
                  INT        0.0003821837     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000234904
                  INT       -0.0000234904     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001460
 <SCF>:     TOTDOSEF    30.2881779841  TOTDOSEFX   30.2881779841

 <CHRDNS>:  TOTNOS       9.0000001460  DQ           0.0000001460
 <CHRDNS>:  TOTDOS      30.2881779841  TOTDOSX     30.2881779841


 *******************************************************************************

 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    0.69920421


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0001  -0.0000  -0.00000  0.00000    -0.11 s      0.00
  p    1.5605   1.5347    0.0010  -0.0001   0.00003 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0019   0.0001  -0.00009 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum   3.5358   2.9680    0.0034  -0.0000  -0.00008 -0.00000    -0.11 v+c   -0.11
 E_band         1.28631213 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.15 s      0.06
  p    2.6620   0.6619   -0.0014  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0438  -0.0006   0.00208 -0.00003    -0.00 cor    0.06
  f    0.3788   0.0666    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  20.5206   3.8965   -0.0448  -0.0006   0.00208 -0.00003    -0.16 v+c   -0.10
 E_band         2.21885724 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0001  -0.0001  -0.00000  0.00000    -0.34 s      0.33
  p    2.4758   0.7278   -0.0007  -0.0001   0.00002 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0227  -0.0033   0.00074  0.00005     0.02 cor    0.33
  f    0.3654   0.0633    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  20.7903   4.9896   -0.0230  -0.0034   0.00074  0.00005    -0.32 v+c    0.01
 E_band         2.86839153 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0001  -0.0001  -0.00000  0.00000    -0.54 s      0.66
  p    2.4088   0.7692   -0.0004  -0.0001   0.00002 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0171  -0.0065  -0.00148  0.00006     0.05 cor    0.66
  f    0.3523   0.0605    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  19.1710   6.0683    0.0171  -0.0067  -0.00148  0.00006    -0.49 v+c    0.17
 E_band         3.50216681 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0004   0.0000  -0.00000 -0.00000     0.09 s      0.00
  p    1.4919   1.5392    0.0010  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9189   0.3695   -0.0008  -0.0001   0.00007 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   3.9888   3.0118    0.0005  -0.0001   0.00006  0.00000     0.09 v+c    0.09
 E_band         1.26495744 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0004  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    2.0715   0.7246    0.0005  -0.0001  -0.00002  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0160  -0.0002  -0.00072  0.00001     0.00 cor    0.02
  f    0.3698   0.0687   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  14.5878   3.9358    0.0168  -0.0003  -0.00074  0.00001    -0.03 v+c   -0.02
 E_band         2.16196585 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0004   0.0000  -0.00000 -0.00000     0.06 s     -0.11
  p    1.9745   0.7830    0.0006  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   16.7903   3.5852    0.0290   0.0012  -0.00093 -0.00003    -0.01 cor   -0.11
  f    0.3550   0.0657   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  19.3389   5.0266    0.0299   0.0011  -0.00094 -0.00003     0.05 v+c   -0.06
 E_band         2.80457223 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0004   0.0001  -0.00000 -0.00000     0.84 s     -1.46
  p    1.9595   0.8148    0.0004   0.0001  -0.00002 -0.00000    -0.00 ns     0.01
  d   21.2799   4.6079    0.0352   0.0145   0.00489 -0.00020    -0.14 cor   -1.46
  f    0.3409   0.0627   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.8052   6.1069    0.0359   0.0148   0.00487 -0.00020     0.70 v+c   -0.76
 E_band         3.45571151 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2882   9.0000             0.0010           -0.00003
 E_band         4.88406467 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039446884736     
 <SCF>:   QEL    21.896545583760552     
 <SCF>:   QEL    22.989640850486445     
 <SCF>:   QEL    24.068281862523897     
 <SCF>:   QEL    13.011771101046362     
 <SCF>:   QEL    21.935751910161940     
 <SCF>:   QEL    23.026557754086753     
 <SCF>:   QEL    24.106873832315298     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00714   0.00501
       2   721  22  21.89655  -0.10345   0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00501
       8   721  24  24.10687   0.10687   0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  9.5058D-06     B =  1.5109D-06
     rms-error for type  2:  V =  1.4759D-05     B =  1.0855D-05
     rms-error for type  3:  V =  7.1124D-06     B =  1.5749D-05
     rms-error for type  4:  V =  4.1848D-06     B =  2.2070D-05
     rms-error for type  5:  V =  1.0761D-05     B =  1.5185D-06
     rms-error for type  6:  V =  1.2840D-05     B =  9.5084D-07
     rms-error for type  7:  V =  5.1629D-06     B =  2.7615D-06
     rms-error for type  8:  V =  3.7035D-05     B =  9.7333D-06
     iter. 159     average:  V =  3.7035D-05     B =  2.2070D-05

     execution time for last iteration        13.726 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 159 ERR 0.370E-04 0.221E-04 EF  0.69920 -0.00000 D  30.288 M   0.0010  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388233     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994709
          Al     1  13   2  p  3/2      -3.962385     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622561     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689053
          Ti     2  22   2  p  3/2     -31.266053     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031519     2     2    core     -
          V      3  23   2  s  1/2     -42.986889     2     4    core     -
          V      3  23   2  p  1/2     -36.111244
          V      3  23   2  p  3/2     -35.590951     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204702     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050072     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738290
          Cr     4  24   2  p  3/2     -40.104697     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410854     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647146     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159807     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292441     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391071     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054658     2     2    core     -
          V      7  23   2  s  1/2     -43.010604     2     4    core     -
          V      7  23   2  p  1/2     -36.134883
          V      7  23   2  p  3/2     -35.614594     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034596     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219567     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064039     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752327
          Cr     8  24   2  p  3/2     -40.118728     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502034     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471136
          Cr     8  24   3  p  3/2      -2.394350     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823350      -345271.653    -0.997
   1   1s1/2  1/2  -1   1    -109.38823320       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162354       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75162321        23337.710     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238505        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238492        -1181.353    -0.333
   1   2p1/2 -1/2   1   6      -3.99470853        -6005.423     0.333
   1   2p3/2  1/2  -2   2      -3.96238479         1181.329     0.333
   1   2p1/2  1/2   1   2      -3.99470866         6005.447    -0.333
   1   2p3/2  3/2  -2   2      -3.96238466         3544.024     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    -355.62256098     -1761355.429    -0.992
   2   1s1/2  1/2  -1   1    -355.62256089      1761355.429     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13320933      -154129.797    -0.999
   2   2s1/2  1/2  -1   2     -38.13320728       154129.807     0.999
                                                      0.011    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605409       -25846.433    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605354        -8615.506    -0.333
   2   2p1/2 -1/2   1   5     -31.68905314       -45068.016     0.332
   2   2p3/2  1/2  -2   6     -31.26605299         8615.450     0.333
   2   2p1/2  1/2   1   2     -31.68905368        45068.070    -0.332
   2   2p3/2  3/2  -2   2     -31.26605244        25846.435     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37049985       -21222.665    -1.000
   2   3s1/2  1/2  -1   3      -3.37049405        21222.663     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.63847829        -2966.694    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847640         -988.996    -0.333
   2   3p1/2 -1/2   1   5      -1.68657721        -5187.579     0.333
   2   3p3/2  1/2  -2   3      -1.63847451          988.800     0.333
   2   3p1/2  1/2   1   2      -1.68657910         5187.776    -0.333
   2   3p3/2  3/2  -2   3      -1.63847262         2966.694     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03151902     -2023733.298    -0.991
   3   1s1/2  1/2  -1   1    -392.03151889      2023733.301     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98689816      -180157.899    -0.998
   3   2s1/2  1/2  -1   2     -42.98687911       180158.004     0.998
                                                      0.105    -0.000

   3   2p3/2 -3/2  -2   9     -35.59095893       -30276.090    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095393       -10092.277    -0.333
   3   2p1/2 -1/2   1   5     -36.11124122       -53013.245     0.332
   3   2p3/2  1/2  -2   2     -35.59094893        10091.789     0.333
   3   2p1/2  1/2   1   2     -36.11124612        53013.715    -0.332
   3   2p3/2  3/2  -2   2     -35.59094392        30276.108     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93368648       -25388.684    -1.000
   3   3s1/2  1/2  -1   3      -3.93363696        25388.651     1.000
                                                     -0.033     0.000

   3   3p3/2 -3/2  -2  14      -2.01607107        -3599.385    -1.000
   3   3p3/2 -1/2  -2   3      -2.01605492        -1200.592    -0.333
   3   3p1/2 -1/2   1   5      -2.07747114        -6321.577     0.332
   3   3p3/2  1/2  -2   3      -2.01603877         1198.997     0.334
   3   3p1/2  1/2   1   3      -2.07748734         6323.180    -0.334
   3   3p3/2  3/2  -2   3      -2.01602263         3599.377     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.074
                                      (S)             0.074
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000014

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20470251     -2312159.484    -0.990
   4   1s1/2  1/2  -1   1    -430.20470219      2312159.491     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.05009275      -209108.933    -0.998
   4   2s1/2  1/2  -1   2     -48.05005085       209109.166     0.998
                                                      0.233    -0.000

   4   2p3/2 -3/2  -2   9     -40.10471393       -35186.491    -0.998
   4   2p3/2 -1/2  -2   3     -40.10470297       -11729.347    -0.333
   4   2p1/2 -1/2   1   5     -40.73828440       -61882.568     0.332
   4   2p3/2  1/2  -2   3     -40.10469201        11728.327     0.333
   4   2p1/2  1/2   1   2     -40.73829512        61883.548    -0.332
   4   2p3/2  3/2  -2   2     -40.10468106        35186.530     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48966639       -29940.130    -1.000
   4   3s1/2  1/2  -1   3      -4.48956766        29940.031     1.000
                                                     -0.098     0.000

   4   3p3/2 -3/2  -2  14      -2.38265385        -4284.479    -1.000
   4   3p3/2 -1/2  -2   3      -2.38262180        -1429.668    -0.332
   4   3p1/2 -1/2   1   5      -2.45929882        -7560.898     0.332
   4   3p3/2  1/2  -2   3      -2.38258978         1426.649     0.334
   4   3p1/2  1/2   1   3      -2.45933098         7563.939    -0.334
   4   3p3/2  3/2  -2   3      -2.38255778         4284.457     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.141
                                      (S)             0.141
  *********************************************************


          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    -109.41085441      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085451       345275.141     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831630       -23350.206    -1.000
   5   2s1/2  1/2  -1   1      -6.76831636        23350.206     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924755        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924757        -1182.336    -0.333
   5   2p1/2 -1/2   1   6      -4.01160066        -6010.451     0.333
   5   2p3/2  1/2  -2   2      -3.97924758         1182.340     0.333
   5   2p1/2  1/2   1   2      -4.01160064         6010.448    -0.333
   5   2p3/2  3/2  -2   1      -3.97924760         3547.014     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    -355.64714568     -1761353.785    -0.992
   6   1s1/2  1/2  -1   1    -355.64714553      1761353.785     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980782      -154128.743    -0.999
   6   2s1/2  1/2  -1   2     -38.15980709       154128.746     0.999
                                                      0.003    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244176       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244155        -8615.311    -0.333
   6   2p1/2 -1/2   1   5     -31.71543082       -45067.078     0.332
   6   2p3/2  1/2  -2   7     -31.29244134         8615.289     0.333
   6   2p1/2  1/2   1   2     -31.71543103        45067.099    -0.332
   6   2p3/2  3/2  -2   1     -31.29244112        25845.900     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107178       -21256.183    -1.000
   6   3s1/2  1/2  -1   2      -3.39106947        21256.184     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730501        -2974.435    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730421         -991.520    -0.333
   6   3p1/2 -1/2   1   5      -1.70556404        -5200.831     0.333
   6   3p3/2  1/2  -2   2      -1.65730341          991.437     0.333
   6   3p1/2  1/2   1   2      -1.70556484         5200.913    -0.333
   6   3p3/2  3/2  -2   2      -1.65730261         2974.435     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:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05465764     -2023733.577    -0.991
   7   1s1/2  1/2  -1   1    -392.05465755      2023733.577     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01060154      -180158.069    -0.998
   7   2s1/2  1/2  -1   2     -43.01060734       180158.037     0.998
                                                     -0.032     0.000

   7   2p3/2 -3/2  -2   9     -35.61459158       -30275.975    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459308       -10091.917    -0.333
   7   2p1/2 -1/2   1   5     -36.13488397       -53013.315     0.332
   7   2p3/2  1/2  -2   6     -35.61459459        10092.064     0.333
   7   2p1/2  1/2   1   2     -36.13488250        53013.174    -0.332
   7   2p3/2  3/2  -2   2     -35.61459609        30275.970     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95341336       -25413.928    -1.000
   7   3s1/2  1/2  -1   3      -3.95342823        25413.939     1.000
                                                      0.011    -0.000

   7   3p3/2 -3/2  -2  14      -2.03458834        -3605.539    -1.000
   7   3p3/2 -1/2  -2   3      -2.03459316        -1201.609    -0.333
   7   3p1/2 -1/2   1   5      -2.09615687        -6333.092     0.333
   7   3p3/2  1/2  -2   3      -2.03459797         1202.085     0.333
   7   3p1/2  1/2   1   3      -2.09615203         6332.614    -0.333
   7   3p3/2  3/2  -2   3      -2.03460279         3605.542     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.021
                                      (S)            -0.021
  *********************************************************


          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    -430.21956710     -2312162.164    -0.990
   8   1s1/2  1/2  -1   1    -430.21956759      2312162.148     0.990
                                                     -0.016     0.000

   8   2s1/2 -1/2  -1   7     -48.06399122      -209110.551    -0.998
   8   2s1/2  1/2  -1   3     -48.06408755       209110.015     0.998
                                                     -0.536     0.000

   8   2p3/2 -3/2  -2   9     -40.11869073       -35186.866    -0.998
   8   2p3/2 -1/2  -2   3     -40.11871588       -11727.769    -0.333
   8   2p1/2 -1/2   1   5     -40.75233954       -61884.730     0.332
   8   2p3/2  1/2  -2   3     -40.11874104        11730.112     0.333
   8   2p1/2  1/2   1   3     -40.75231494        61882.479    -0.331
   8   2p3/2  3/2  -2   2     -40.11876619        35186.775     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.50192079       -29953.100    -1.000
   8   3s1/2  1/2  -1   3      -4.50214645        29953.335     1.000
                                                      0.235    -0.000

   8   3p3/2 -3/2  -2  14      -2.39424005        -4287.951    -1.000
   8   3p3/2 -1/2  -2   3      -2.39431299        -1425.896    -0.336
   8   3p1/2 -1/2   1   5      -2.47117236        -7571.806     0.336
   8   3p3/2  1/2  -2   3      -2.39438607         1432.785     0.331
   8   3p1/2  1/2   1   3      -2.47109894         7564.864    -0.330
   8   3p3/2  3/2  -2   3      -2.39445928         4288.004     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.315
                                      (S)            -0.317
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000021


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324764606
                  INT       -0.0324764606     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000023423
                  INT       -0.0000023423     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000588
                  INT        0.0000000588     RAT   0.9999999994
 IT   2  charge   DNS       -0.0240481138
                  INT       -0.0240481138     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000070278
                  INT       -0.0000070278     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000014563
                  INT       -0.0000014563     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852120
                  INT        0.0010852120     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000495783
                  INT       -0.0000495783     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000009912
                  INT        0.0000009912     RAT   1.0000000000
 IT   4  charge   DNS        0.0152243488
                  INT        0.0152243488     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000535591
                  INT       -0.0000535591     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000001463
                  INT       -0.0000001463     RAT   1.0000000001
 IT   5  charge   DNS       -0.0329302955
                  INT       -0.0329302955     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000027609
                  INT       -0.0000027609     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000007
                  INT       -0.0000000007     RAT   0.9999999066
 IT   6  charge   DNS       -0.0499938183
                  INT       -0.0499938183     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000121477
                  INT       -0.0000121477     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002759
                  INT        0.0000002759     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436161314
                  INT       -0.0436161314     RAT   1.0000000000
 IT   7  spin     DNS        0.0000006289
                  INT        0.0000006289     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000009819
                  INT       -0.0000009819     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277767723
                  INT       -0.0277767723     RAT   1.0000000000
 IT   8  spin     DNS        0.0000828794
                  INT        0.0000828794     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000050801
                  INT       -0.0000050801     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000076195
 <SCF>:     TOTDOSEF    30.2880792592  TOTDOSEFX   30.2880792592

 <CHRDNS>:  TOTNOS       9.0000076195  DQ           0.0000076195
 <CHRDNS>:  TOTDOS      30.2880792592  TOTDOSX     30.2880792592


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000762 els.
 E_F CORRECTION     -0.00000025
 NEW FERMI ENERGY    0.69920396


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.5605   1.5347    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0004   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum   3.5358   2.9680    0.0007  -0.0000  -0.00002 -0.00000    -0.02 v+c   -0.02
 E_band         1.28631118 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.01
  p    2.6619   0.6619   -0.0003  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3141   2.6044   -0.0095  -0.0001   0.00045 -0.00001    -0.00 cor    0.01
  f    0.3788   0.0666    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.5205   3.8965   -0.0097  -0.0001   0.00045 -0.00001    -0.03 v+c   -0.02
 E_band         2.21885362 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.07
  p    2.4757   0.7278   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.7884   3.5920   -0.0048  -0.0007   0.00015  0.00001     0.01 cor    0.07
  f    0.3654   0.0633    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.7901   4.9896   -0.0048  -0.0008   0.00015  0.00001    -0.07 v+c    0.00
 E_band         2.86838837 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6397    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.14
  p    2.4088   0.7692   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2497   4.5988    0.0036  -0.0014  -0.00031  0.00001     0.01 cor    0.14
  f    0.3523   0.0605    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  19.1708   6.0683    0.0037  -0.0014  -0.00031  0.00001    -0.10 v+c    0.04
 E_band         3.50216438 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.4919   1.5392    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0001  -0.0000   0.00001  0.00000     0.02 v+c    0.02
 E_band         1.26495635 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.0715   0.7246    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0035  -0.0000  -0.00015  0.00000     0.00 cor    0.00
  f    0.3698   0.0687   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9357    0.0036  -0.0001  -0.00016  0.00000    -0.01 v+c   -0.00
 E_band         2.16196352 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.9745   0.7830    0.0001  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0062   0.0002  -0.00020 -0.00001    -0.00 cor   -0.02
  f    0.3550   0.0657   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0064   0.0002  -0.00020 -0.00001     0.01 v+c   -0.01
 E_band         2.80457032 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0001   0.0000  -0.00000 -0.00000     0.18 s     -0.32
  p    1.9595   0.8148    0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2802   4.6079    0.0076   0.0032   0.00106 -0.00004    -0.03 cor   -0.32
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8055   6.1069    0.0078   0.0032   0.00106 -0.00004     0.15 v+c   -0.16
 E_band         3.45572067 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0002           -0.00001
 E_band         4.88406315 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039067788959     
 <SCF>:   QEL    21.896539960466846     
 <SCF>:   QEL    22.989637642486304     
 <SCF>:   QEL    24.068279114009702     
 <SCF>:   QEL    13.011769687073482     
 <SCF>:   QEL    21.935749217438694     
 <SCF>:   QEL    23.026556816584101     
 <SCF>:   QEL    24.106889286558712     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00715   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00715   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00715   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656  -0.00000    2   0.00715  -0.00501
       8   721  24  24.10689   0.10689  -0.00000    2   0.00715  -0.00501

     total energy       -3090.30211421

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  1.7584D-05     B =  8.7788D-07
     rms-error for type  2:  V =  4.2032D-05     B =  9.5621D-06
     rms-error for type  3:  V =  1.0581D-05     B =  5.5299D-06
     rms-error for type  4:  V =  1.3023D-05     B =  6.3277D-06
     rms-error for type  5:  V =  2.9308D-05     B =  5.6316D-07
     rms-error for type  6:  V =  4.2334D-05     B =  1.7285D-06
     rms-error for type  7:  V =  2.4913D-05     B =  1.7780D-06
     rms-error for type  8:  V =  1.3173D-04     B =  2.7623D-06
     iter. 160     average:  V =  1.3173D-04     B =  9.5621D-06

     execution time for last iteration        13.725 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 160 ERR 0.132E-03 0.956E-05 EF  0.69920 -0.00000 D  30.288 M   0.0002  -0.0000
     ETOT      -3090.30211421    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622561     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689053
          Ti     2  22   2  p  3/2     -31.266053     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031521     2     2    core     -
          V      3  23   2  s  1/2     -42.986889     2     4    core     -
          V      3  23   2  p  1/2     -36.111245
          V      3  23   2  p  3/2     -35.590952     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204708     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050074     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738293
          Cr     4  24   2  p  3/2     -40.104700     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410856     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159809     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715433
          Ti     6  22   2  p  3/2     -31.292443     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391071     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034596     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219579     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064045     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823219      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38823146       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162306       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162225        23337.708     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238455        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238423        -1181.371    -0.333
   1   2p1/2 -1/2   1   6      -3.99470765        -6005.406     0.333
   1   2p3/2  1/2  -2   6      -3.96238391         1181.312     0.333
   1   2p1/2  1/2   1   2      -3.99470797         6005.464    -0.333
   1   2p3/2  3/2  -2   2      -3.96238359         3544.024     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    -355.62256076     -1761355.430    -0.992
   2   1s1/2  1/2  -1   1    -355.62256056      1761355.430     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321090      -154129.785    -0.999
   2   2s1/2  1/2  -1   2     -38.13320444       154129.820     0.999
                                                      0.034    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605523       -25846.431    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605350        -8615.566    -0.333
   2   2p1/2 -1/2   1   5     -31.68905194       -45067.958     0.332
   2   2p3/2  1/2  -2   7     -31.26605178         8615.390     0.333
   2   2p1/2  1/2   1   2     -31.68905364        45068.128    -0.332
   2   2p3/2  3/2  -2   2     -31.26605006        25846.437     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050607       -21222.666    -1.000
   2   3s1/2  1/2  -1   3      -3.37048750        21222.658     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.63848446        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847839         -989.214    -0.333
   2   3p1/2 -1/2   1   5      -1.68657500        -5187.360     0.333
   2   3p3/2  1/2  -2   3      -1.63847231          988.582     0.334
   2   3p1/2  1/2   1   3      -1.68658108         5187.993    -0.333
   2   3p3/2  3/2  -2   3      -1.63846624         2966.693     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:  0.00000012

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152115     -2023733.299    -0.991
   3   1s1/2  1/2  -1   1    -392.03152085      2023733.305     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.98691209      -180157.829    -0.998
   3   2s1/2  1/2  -1   2     -42.98686674       180158.079     0.998
                                                      0.249    -0.000

   3   2p3/2 -3/2  -2   9     -35.59097021       -30276.078    -0.998
   3   2p3/2 -1/2  -2   4     -35.59095830       -10092.614    -0.333
   3   2p1/2 -1/2   1   5     -36.11123877       -53012.921     0.332
   3   2p3/2  1/2  -2   3     -35.59094639        10091.452     0.333
   3   2p1/2  1/2   1   3     -36.11125043        53014.040    -0.332
   3   2p3/2  3/2  -2   2     -35.59093448        30276.121     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93372062       -25388.707    -1.000
   3   3s1/2  1/2  -1   3      -3.93360275        25388.629     1.000
                                                     -0.078     0.000

   3   3p3/2 -3/2  -2  14      -2.01610446        -3599.390    -1.000
   3   3p3/2 -1/2  -2   4      -2.01606598        -1201.698    -0.332
   3   3p1/2 -1/2   1   5      -2.07745996        -6320.467     0.331
   3   3p3/2  1/2  -2   3      -2.01602754         1197.900     0.335
   3   3p1/2  1/2   1   3      -2.07749851         6324.282    -0.335
   3   3p3/2  3/2  -2   3      -2.01598915         3599.372     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.176
                                      (S)             0.177
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000034

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20470865     -2312159.484    -0.990
   4   1s1/2  1/2  -1   1    -430.20470784      2312159.501     0.990
                                                      0.017    -0.000

   4   2s1/2 -1/2  -1   7     -48.05012621      -209108.768    -0.998
   4   2s1/2  1/2  -1   3     -48.05002201       209109.346     0.998
                                                      0.579    -0.000

   4   2p3/2 -3/2  -2   9     -40.10474107       -35186.463    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471382       -11730.106    -0.333
   4   2p1/2 -1/2   1   5     -40.73827919       -61881.842     0.331
   4   2p3/2  1/2  -2   3     -40.10468658        11727.569     0.333
   4   2p1/2  1/2   1   3     -40.73830583        61884.279    -0.332
   4   2p3/2  3/2  -2   2     -40.10465934        35186.561     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48973962       -29940.205    -1.000
   4   3s1/2  1/2  -1   3      -4.48949434        29939.959     1.000
                                                     -0.246     0.000

   4   3p3/2 -3/2  -2  14      -2.38272506        -4284.496    -1.000
   4   3p3/2 -1/2  -2   4      -2.38264537        -1431.923    -0.330
   4   3p1/2 -1/2   1   5      -2.45927506        -7558.628     0.330
   4   3p3/2  1/2  -2   3      -2.38256584         1424.424     0.336
   4   3p1/2  1/2   1   3      -2.45935494         7566.182    -0.336
   4   3p3/2  3/2  -2   3      -2.38248648         4284.441     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.348
                                      (S)             0.350
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000029

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085540      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085563       345275.142     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831632       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831646        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924764        -3547.015    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924768        -1182.334    -0.333
   5   2p1/2 -1/2   1   6      -4.01160080        -6010.454     0.333
   5   2p3/2  1/2  -2   2      -3.97924773         1182.342     0.333
   5   2p1/2  1/2   1   2      -4.01160076         6010.446    -0.333
   5   2p3/2  3/2  -2   2      -3.97924777         3547.015     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    -355.64714963     -1761353.788    -0.992
   6   1s1/2  1/2  -1   1    -355.64714926      1761353.790     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980942      -154128.747    -0.999
   6   2s1/2  1/2  -1   2     -38.15980812       154128.752     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244361       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244322        -8615.321    -0.333
   6   2p1/2 -1/2   1   5     -31.71543232       -45067.071     0.332
   6   2p3/2  1/2  -2   6     -31.29244282         8615.280     0.333
   6   2p1/2  1/2   1   2     -31.71543271        45067.110    -0.332
   6   2p3/2  3/2  -2   2     -31.29244242        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107268       -21256.183    -1.000
   6   3s1/2  1/2  -1   3      -3.39106843        21256.185     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730600        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730450         -991.556    -0.333
   6   3p1/2 -1/2   1   5      -1.70556363        -5200.795     0.333
   6   3p3/2  1/2  -2   2      -1.65730300          991.401     0.333
   6   3p1/2  1/2   1   2      -1.70556513         5200.949    -0.333
   6   3p3/2  3/2  -2   2      -1.65730150         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.010
                                      (S)             0.010
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466258     -2023733.582    -0.991
   7   1s1/2  1/2  -1   1    -392.05466236      2023733.581     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059874      -180158.101    -0.998
   7   2s1/2  1/2  -1   2     -43.01061394       180158.016     0.998
                                                     -0.085     0.000

   7   2p3/2 -3/2  -2   9     -35.61459013       -30275.981    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459408       -10091.799    -0.333
   7   2p1/2 -1/2   1   5     -36.13488741       -53013.432     0.332
   7   2p3/2  1/2  -2   7     -35.61459803        10092.184     0.333
   7   2p1/2  1/2   1   2     -36.13488355        53013.062    -0.332
   7   2p3/2  3/2  -2   2     -35.61460198        30275.967     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340127       -25413.921    -1.000
   7   3s1/2  1/2  -1   3      -3.95344026        25413.950     1.000
                                                      0.030    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457657        -3605.537    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458920        -1201.223    -0.334
   7   3p1/2 -1/2   1   5      -2.09616076        -6333.481     0.334
   7   3p3/2  1/2  -2   3      -2.03460184         1202.472     0.333
   7   3p1/2  1/2   1   3      -2.09614808         6332.225    -0.332
   7   3p3/2  3/2  -2   3      -2.03461449         3605.545     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.056
                                      (S)            -0.056
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000007

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957873     -2312162.185    -0.990
   8   1s1/2  1/2  -1   1    -430.21957990      2312162.147     0.990
                                                     -0.038     0.000

   8   2s1/2 -1/2  -1   7     -48.06392718      -209110.952    -0.998
   8   2s1/2  1/2  -1   3     -48.06416194       209109.645     0.998
                                                     -1.307     0.000

   8   2p3/2 -3/2  -2   9     -40.11864249       -35186.934    -0.998
   8   2p3/2 -1/2  -2   3     -40.11870378       -11726.088    -0.333
   8   2p1/2 -1/2   1   5     -40.75236327       -61886.352     0.332
   8   2p3/2  1/2  -2   3     -40.11876508        11731.797     0.332
   8   2p1/2  1/2   1   3     -40.75230332        61880.868    -0.331
   8   2p3/2  3/2  -2   2     -40.11882639        35186.714     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50175820       -29952.937    -1.000
   8   3s1/2  1/2  -1   3      -4.50230832        29953.509     1.000
                                                      0.572    -0.000

   8   3p3/2 -3/2  -2  14      -2.39408204        -4287.914    -1.000
   8   3p3/2 -1/2  -2   4      -2.39425937        -1421.013    -0.339
   8   3p1/2 -1/2   1   5      -2.47122547        -7576.728     0.339
   8   3p3/2  1/2  -2   3      -2.39443753         1437.810     0.327
   8   3p1/2  1/2   1   3      -2.47104648         7559.803    -0.327
   8   3p3/2  3/2  -2   3      -2.39461653         4288.043     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.770
                                      (S)            -0.773
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000052


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763510
                  INT       -0.0324763510     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000057592
                  INT       -0.0000057592     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001452
                  INT        0.0000001452     RAT   1.0000000004
 IT   2  charge   DNS       -0.0240486126
                  INT       -0.0240486126     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000180169
                  INT       -0.0000180169     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000034964
                  INT       -0.0000034964     RAT   1.0000000000
 IT   3  charge   DNS        0.0010851842
                  INT        0.0010851842     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001205743
                  INT       -0.0001205743     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000023955
                  INT        0.0000023955     RAT   1.0000000000
 IT   4  charge   DNS        0.0152246503
                  INT        0.0152246503     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001313490
                  INT       -0.0001313490     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003803
                  INT       -0.0000003803     RAT   0.9999999999
 IT   5  charge   DNS       -0.0329302512
                  INT       -0.0329302512     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000067538
                  INT       -0.0000067538     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499936515
                  INT       -0.0499936515     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000296771
                  INT       -0.0000296771     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000006708
                  INT        0.0000006708     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436158182
                  INT       -0.0436158182     RAT   1.0000000000
 IT   7  spin     DNS        0.0000019273
                  INT        0.0000019273     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000024405
                  INT       -0.0000024405     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277763845
                  INT       -0.0277763845     RAT   1.0000000000
 IT   8  spin     DNS        0.0002022487
                  INT        0.0002022487     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000124208
                  INT       -0.0000124208     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999957351
 <SCF>:     TOTDOSEF    30.2882055731  TOTDOSEFX   30.2882055731

 <CHRDNS>:  TOTNOS       8.9999957351  DQ          -0.0000042649
 <CHRDNS>:  TOTDOS      30.2882055731  TOTDOSX     30.2882055731


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000426 els.
 E_F CORRECTION      0.00000014
 NEW FERMI ENERGY    0.69920410


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.5605   1.5347    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0010   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0018  -0.0000  -0.00004 -0.00000    -0.06 v+c   -0.06
 E_band         1.28631170 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    2.6620   0.6619   -0.0007  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0232  -0.0003   0.00110 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5206   3.8965   -0.0236  -0.0003   0.00110 -0.00001    -0.08 v+c   -0.05
 E_band         2.21885628 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.18 s      0.18
  p    2.4758   0.7278   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0119  -0.0018   0.00039  0.00003     0.01 cor    0.18
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7903   4.9896   -0.0120  -0.0018   0.00039  0.00003    -0.17 v+c    0.01
 E_band         2.86839041 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6397    0.0000  -0.0000  -0.00000  0.00000    -0.28 s      0.35
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0090  -0.0034  -0.00078  0.00003     0.03 cor    0.35
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1710   6.0683    0.0090  -0.0035  -0.00078  0.00003    -0.26 v+c    0.09
 E_band         3.50216633 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.05 s      0.00
  p    1.4919   1.5392    0.0006  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0003  -0.0001   0.00003  0.00000     0.05 v+c    0.05
 E_band         1.26495696 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0085  -0.0001  -0.00038  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  14.5878   3.9358    0.0089  -0.0002  -0.00039  0.00000    -0.02 v+c   -0.01
 E_band         2.16196486 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.9745   0.7830    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0153   0.0006  -0.00049 -0.00002    -0.01 cor   -0.06
  f    0.3550   0.0657   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0158   0.0006  -0.00050 -0.00002     0.02 v+c   -0.03
 E_band         2.80457128 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0002   0.0001  -0.00000 -0.00000     0.44 s     -0.77
  p    1.9595   0.8148    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0186   0.0077   0.00259 -0.00011    -0.07 cor   -0.77
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0190   0.0078   0.00258 -0.00011     0.37 v+c   -0.40
 E_band         3.45571500 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2882   9.0000             0.0005           -0.00002
 E_band         4.88406413 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039328917062     
 <SCF>:   QEL    21.896543991611519     
 <SCF>:   QEL    22.989639917319138     
 <SCF>:   QEL    24.068281389539717     
 <SCF>:   QEL    13.011770458017617     
 <SCF>:   QEL    21.935750844017186     
 <SCF>:   QEL    23.026557372398070     
 <SCF>:   QEL    24.106878652289740     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00715   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00715   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00715   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00715  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00715  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  5.4660D-06     B =  1.0387D-06
     rms-error for type  2:  V =  6.2365D-06     B =  1.0381D-05
     rms-error for type  3:  V =  2.2503D-06     B =  9.7556D-06
     rms-error for type  4:  V =  1.9954D-06     B =  1.2858D-05
     rms-error for type  5:  V =  7.8174D-06     B =  9.4386D-07
     rms-error for type  6:  V =  6.0099D-06     B =  8.4280D-07
     rms-error for type  7:  V =  3.4434D-06     B =  2.3942D-06
     rms-error for type  8:  V =  1.5076D-05     B =  5.2606D-06
     iter. 161     average:  V =  1.5076D-05     B =  1.2858D-05

     execution time for last iteration        13.744 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 161 ERR 0.151E-04 0.129E-04 EF  0.69920  0.00000 D  30.288 M   0.0005  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622561     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689053
          Ti     2  22   2  p  3/2     -31.266053     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031521     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111245
          V      3  23   2  p  3/2     -35.590952     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204708     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050074     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738293
          Cr     4  24   2  p  3/2     -40.104700     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159809     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292443     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391071     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034596     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219579     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823221      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38823148       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162306       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162225        23337.708     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238455        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238423        -1181.370    -0.333
   1   2p1/2 -1/2   1   6      -3.99470765        -6005.406     0.333
   1   2p3/2  1/2  -2   6      -3.96238391         1181.312     0.333
   1   2p1/2  1/2   1   2      -3.99470797         6005.464    -0.333
   1   2p3/2  3/2  -2   2      -3.96238359         3544.024     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    -355.62256103     -1761355.430    -0.992
   2   1s1/2  1/2  -1   1    -355.62256084      1761355.430     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321104      -154129.785    -0.999
   2   2s1/2  1/2  -1   2     -38.13320456       154129.820     0.999
                                                      0.034    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605539       -25846.431    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605366        -8615.567    -0.333
   2   2p1/2 -1/2   1   5     -31.68905209       -45067.958     0.332
   2   2p3/2  1/2  -2   7     -31.26605193         8615.389     0.333
   2   2p1/2  1/2   1   2     -31.68905379        45068.129    -0.332
   2   2p3/2  3/2  -2   2     -31.26605020        25846.437     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050615       -21222.666    -1.000
   2   3s1/2  1/2  -1   3      -3.37048751        21222.658     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.63848454        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847844         -989.215    -0.333
   2   3p1/2 -1/2   1   5      -1.68657503        -5187.359     0.333
   2   3p3/2  1/2  -2   3      -1.63847235          988.581     0.334
   2   3p1/2  1/2   1   3      -1.68658114         5187.994    -0.333
   2   3p3/2  3/2  -2   3      -1.63846625         2966.693     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:  0.00000012

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152141     -2023733.299    -0.991
   3   1s1/2  1/2  -1   1    -392.03152110      2023733.305     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.98691216      -180157.830    -0.998
   3   2s1/2  1/2  -1   2     -42.98686688       180158.079     0.998
                                                      0.249    -0.000

   3   2p3/2 -3/2  -2   9     -35.59097030       -30276.079    -0.998
   3   2p3/2 -1/2  -2   4     -35.59095841       -10092.613    -0.333
   3   2p1/2 -1/2   1   5     -36.11123890       -53012.922     0.332
   3   2p3/2  1/2  -2   3     -35.59094652        10091.453     0.333
   3   2p1/2  1/2   1   3     -36.11125054        53014.039    -0.332
   3   2p3/2  3/2  -2   2     -35.59093463        30276.121     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93372054       -25388.707    -1.000
   3   3s1/2  1/2  -1   3      -3.93360286        25388.629     1.000
                                                     -0.078     0.000

   3   3p3/2 -3/2  -2  14      -2.01610439        -3599.390    -1.000
   3   3p3/2 -1/2  -2   4      -2.01606596        -1201.695    -0.332
   3   3p1/2 -1/2   1   5      -2.07746001        -6320.470     0.331
   3   3p3/2  1/2  -2   3      -2.01602759         1197.903     0.335
   3   3p1/2  1/2   1   3      -2.07749850         6324.279    -0.335
   3   3p3/2  3/2  -2   3      -2.01598926         3599.372     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.176
                                      (S)             0.177
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000034

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20470889     -2312159.484    -0.990
   4   1s1/2  1/2  -1   1    -430.20470807      2312159.501     0.990
                                                      0.017    -0.000

   4   2s1/2 -1/2  -1   7     -48.05012626      -209108.768    -0.998
   4   2s1/2  1/2  -1   3     -48.05002213       209109.347     0.998
                                                      0.578    -0.000

   4   2p3/2 -3/2  -2   9     -40.10474115       -35186.463    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471392       -11730.105    -0.333
   4   2p1/2 -1/2   1   5     -40.73827930       -61881.842     0.331
   4   2p3/2  1/2  -2   3     -40.10468669        11727.570     0.333
   4   2p1/2  1/2   1   3     -40.73830593        61884.279    -0.332
   4   2p3/2  3/2  -2   2     -40.10465947        35186.561     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48973955       -29940.205    -1.000
   4   3s1/2  1/2  -1   3      -4.48949442        29939.959     1.000
                                                     -0.246     0.000

   4   3p3/2 -3/2  -2  14      -2.38272500        -4284.496    -1.000
   4   3p3/2 -1/2  -2   4      -2.38264536        -1431.920    -0.330
   4   3p1/2 -1/2   1   5      -2.45927510        -7558.630     0.330
   4   3p3/2  1/2  -2   3      -2.38256588         1424.426     0.336
   4   3p1/2  1/2   1   3      -2.45935493         7566.180    -0.336
   4   3p3/2  3/2  -2   3      -2.38248656         4284.441     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.348
                                      (S)             0.349
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000029

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085536      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085560       345275.142     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831633       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831647        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924764        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924769        -1182.334    -0.333
   5   2p1/2 -1/2   1   6      -4.01160080        -6010.454     0.333
   5   2p3/2  1/2  -2   2      -3.97924773         1182.342     0.333
   5   2p1/2  1/2   1   2      -4.01160076         6010.446    -0.333
   5   2p3/2  3/2  -2   2      -3.97924777         3547.015     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    -355.64714958     -1761353.788    -0.992
   6   1s1/2  1/2  -1   1    -355.64714921      1761353.790     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980939      -154128.747    -0.999
   6   2s1/2  1/2  -1   2     -38.15980809       154128.752     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244358       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244318        -8615.320    -0.333
   6   2p1/2 -1/2   1   5     -31.71543229       -45067.071     0.332
   6   2p3/2  1/2  -2   6     -31.29244279         8615.280     0.333
   6   2p1/2  1/2   1   2     -31.71543268        45067.110    -0.332
   6   2p3/2  3/2  -2   2     -31.29244240        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107268       -21256.183    -1.000
   6   3s1/2  1/2  -1   3      -3.39106845        21256.185     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730600        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730450         -991.556    -0.333
   6   3p1/2 -1/2   1   5      -1.70556365        -5200.795     0.333
   6   3p3/2  1/2  -2   2      -1.65730301          991.401     0.333
   6   3p1/2  1/2   1   2      -1.70556513         5200.949    -0.333
   6   3p3/2  3/2  -2   2      -1.65730152         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.010
  *********************************************************


          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   8    -392.05466253     -2023733.582    -0.991
   7   1s1/2  1/2  -1   1    -392.05466231      2023733.581     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059869      -180158.101    -0.998
   7   2s1/2  1/2  -1   2     -43.01061391       180158.016     0.998
                                                     -0.085     0.000

   7   2p3/2 -3/2  -2   9     -35.61459009       -30275.981    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459404       -10091.799    -0.333
   7   2p1/2 -1/2   1   5     -36.13488737       -53013.432     0.332
   7   2p3/2  1/2  -2   7     -35.61459799        10092.184     0.333
   7   2p1/2  1/2   1   2     -36.13488351        53013.062    -0.332
   7   2p3/2  3/2  -2   2     -35.61460195        30275.967     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340124       -25413.921    -1.000
   7   3s1/2  1/2  -1   3      -3.95344028        25413.950     1.000
                                                      0.030    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457654        -3605.537    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458919        -1201.223    -0.334
   7   3p1/2 -1/2   1   5      -2.09616077        -6333.482     0.334
   7   3p3/2  1/2  -2   3      -2.03460184         1202.473     0.333
   7   3p1/2  1/2   1   3      -2.09614806         6332.224    -0.332
   7   3p3/2  3/2  -2   3      -2.03461450         3605.545     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.056
                                      (S)            -0.056
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000007

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957854     -2312162.185    -0.990
   8   1s1/2  1/2  -1   1    -430.21957970      2312162.147     0.990
                                                     -0.038     0.000

   8   2s1/2 -1/2  -1   7     -48.06392697      -209110.951    -0.998
   8   2s1/2  1/2  -1   3     -48.06416163       209109.645     0.998
                                                     -1.307     0.000

   8   2p3/2 -3/2  -2   9     -40.11864227       -35186.934    -0.998
   8   2p3/2 -1/2  -2   3     -40.11870353       -11726.090    -0.333
   8   2p1/2 -1/2   1   5     -40.75236300       -61886.351     0.332
   8   2p3/2  1/2  -2   3     -40.11876481        11731.795     0.332
   8   2p1/2  1/2   1   3     -40.75230308        61880.869    -0.331
   8   2p3/2  3/2  -2   2     -40.11882609        35186.714     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50175814       -29952.937    -1.000
   8   3s1/2  1/2  -1   3      -4.50230804        29953.509     1.000
                                                      0.572    -0.000

   8   3p3/2 -3/2  -2  14      -2.39408197        -4287.914    -1.000
   8   3p3/2 -1/2  -2   4      -2.39425924        -1421.017    -0.339
   8   3p1/2 -1/2   1   5      -2.47122526        -7576.725     0.339
   8   3p3/2  1/2  -2   3      -2.39443733         1437.807     0.327
   8   3p1/2  1/2   1   3      -2.47104635         7559.806    -0.327
   8   3p3/2  3/2  -2   3      -2.39461625         4288.043     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.770
                                      (S)            -0.773
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000052


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763772
                  INT       -0.0324763772     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000057602
                  INT       -0.0000057602     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001452
                  INT        0.0000001452     RAT   0.9999999998
 IT   2  charge   DNS       -0.0240484053
                  INT       -0.0240484053     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000180226
                  INT       -0.0000180226     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000034949
                  INT       -0.0000034949     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852879
                  INT        0.0010852879     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001204946
                  INT       -0.0001204946     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000023923
                  INT        0.0000023923     RAT   1.0000000000
 IT   4  charge   DNS        0.0152246276
                  INT        0.0152246276     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001312987
                  INT       -0.0001312987     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003802
                  INT       -0.0000003802     RAT   1.0000000001
 IT   5  charge   DNS       -0.0329302607
                  INT       -0.0329302607     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000067522
                  INT       -0.0000067522     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499936611
                  INT       -0.0499936611     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000296729
                  INT       -0.0000296729     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000006698
                  INT        0.0000006698     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436158769
                  INT       -0.0436158769     RAT   1.0000000000
 IT   7  spin     DNS        0.0000019134
                  INT        0.0000019134     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000024407
                  INT       -0.0000024407     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277765884
                  INT       -0.0277765884     RAT   1.0000000000
 IT   8  spin     DNS        0.0002021327
                  INT        0.0002021327     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000124163
                  INT       -0.0000124163     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999994635
 <SCF>:     TOTDOSEF    30.2881545254  TOTDOSEFX   30.2881545254

 <CHRDNS>:  TOTNOS       8.9999994635  DQ          -0.0000005365
 <CHRDNS>:  TOTDOS      30.2881545254  TOTDOSX     30.2881545254


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000054 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69920412


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.5605   1.5347    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0010   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0018  -0.0000  -0.00004 -0.00000    -0.06 v+c   -0.06
 E_band         1.28631175 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    2.6620   0.6619   -0.0007  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0231  -0.0003   0.00110 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5206   3.8965   -0.0236  -0.0003   0.00110 -0.00001    -0.08 v+c   -0.05
 E_band         2.21885710 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.18 s      0.18
  p    2.4758   0.7278   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0119  -0.0018   0.00039  0.00003     0.01 cor    0.18
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7903   4.9896   -0.0120  -0.0018   0.00039  0.00003    -0.17 v+c    0.01
 E_band         2.86839108 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6397    0.0000  -0.0000  -0.00000  0.00000    -0.28 s      0.35
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0090  -0.0034  -0.00078  0.00003     0.03 cor    0.35
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0090  -0.0035  -0.00078  0.00003    -0.26 v+c    0.09
 E_band         3.50216697 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.05 s      0.00
  p    1.4919   1.5392    0.0006  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0003  -0.0001   0.00003  0.00000     0.05 v+c    0.05
 E_band         1.26495704 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0085  -0.0001  -0.00038  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0089  -0.0002  -0.00039  0.00000    -0.02 v+c   -0.01
 E_band         2.16196525 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.9745   0.7830    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0153   0.0006  -0.00049 -0.00002    -0.01 cor   -0.06
  f    0.3550   0.0657   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0157   0.0006  -0.00050 -0.00002     0.02 v+c   -0.03
 E_band         2.80457153 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0002   0.0001  -0.00000 -0.00000     0.44 s     -0.77
  p    1.9595   0.8148    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0186   0.0077   0.00259 -0.00011    -0.07 cor   -0.77
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0190   0.0078   0.00258 -0.00011     0.37 v+c   -0.40
 E_band         3.45571269 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2882   9.0000             0.0005           -0.00002
 E_band         4.88406424 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039355030268     
 <SCF>:   QEL    21.896545243881228     
 <SCF>:   QEL    22.989640899306149     
 <SCF>:   QEL    24.068282338559328     
 <SCF>:   QEL    13.011770592339106     
 <SCF>:   QEL    21.935751456764553     
 <SCF>:   QEL    23.026557757832592     
 <SCF>:   QEL    24.106874497420399     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00500
       2   721  22  21.89655  -0.10345   0.00000    1  -0.00714   0.00500
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00500
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00500
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00500
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00500
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00500
       8   721  24  24.10687   0.10687   0.00000    2   0.00714  -0.00500

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  5.8471D-06     B =  9.8753D-07
     rms-error for type  2:  V =  3.4442D-06     B =  1.0015D-05
     rms-error for type  3:  V =  6.0306D-06     B =  9.6620D-06
     rms-error for type  4:  V =  4.8544D-06     B =  1.2549D-05
     rms-error for type  5:  V =  5.7186D-06     B =  9.3725D-07
     rms-error for type  6:  V =  8.4763D-06     B =  8.3578D-07
     rms-error for type  7:  V =  8.2740D-06     B =  2.3409D-06
     rms-error for type  8:  V =  3.0612D-05     B =  5.2418D-06
     iter. 162     average:  V =  3.0612D-05     B =  1.2549D-05

     execution time for last iteration        13.728 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 162 ERR 0.306E-04 0.125E-04 EF  0.69920  0.00000 D  30.288 M   0.0005  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622561     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689053
          Ti     2  22   2  p  3/2     -31.266053     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031521     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111245
          V      3  23   2  p  3/2     -35.590952     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204709     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050074     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738293
          Cr     4  24   2  p  3/2     -40.104700     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159809     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292443     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391071     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034596     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219579     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823223      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38823150       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162306       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162226        23337.708     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238456        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238424        -1181.370    -0.333
   1   2p1/2 -1/2   1   6      -3.99470766        -6005.406     0.333
   1   2p3/2  1/2  -2   6      -3.96238392         1181.312     0.333
   1   2p1/2  1/2   1   2      -3.99470797         6005.464    -0.333
   1   2p3/2  3/2  -2   2      -3.96238360         3544.024     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    -355.62256110     -1761355.430    -0.992
   2   1s1/2  1/2  -1   1    -355.62256090      1761355.431     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321106      -154129.785    -0.999
   2   2s1/2  1/2  -1   2     -38.13320457       154129.820     0.999
                                                      0.035    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605541       -25846.431    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605368        -8615.567    -0.333
   2   2p1/2 -1/2   1   5     -31.68905211       -45067.958     0.332
   2   2p3/2  1/2  -2   7     -31.26605195         8615.389     0.333
   2   2p1/2  1/2   1   2     -31.68905381        45068.129    -0.332
   2   2p3/2  3/2  -2   2     -31.26605021        25846.437     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050616       -21222.666    -1.000
   2   3s1/2  1/2  -1   3      -3.37048750        21222.658     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.63848455        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847844         -989.215    -0.333
   2   3p1/2 -1/2   1   5      -1.68657502        -5187.359     0.333
   2   3p3/2  1/2  -2   3      -1.63847234          988.581     0.334
   2   3p1/2  1/2   1   3      -1.68658114         5187.995    -0.333
   2   3p3/2  3/2  -2   3      -1.63846623         2966.693     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:  0.00000012

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152147     -2023733.299    -0.991
   3   1s1/2  1/2  -1   1    -392.03152116      2023733.305     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.98691216      -180157.830    -0.998
   3   2s1/2  1/2  -1   2     -42.98686691       180158.079     0.998
                                                      0.249    -0.000

   3   2p3/2 -3/2  -2   9     -35.59097031       -30276.079    -0.998
   3   2p3/2 -1/2  -2   4     -35.59095842       -10092.613    -0.333
   3   2p1/2 -1/2   1   5     -36.11123892       -53012.923     0.332
   3   2p3/2  1/2  -2   3     -35.59094654        10091.454     0.333
   3   2p1/2  1/2   1   3     -36.11125056        53014.039    -0.332
   3   2p3/2  3/2  -2   2     -35.59093466        30276.121     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93372049       -25388.707    -1.000
   3   3s1/2  1/2  -1   3      -3.93360288        25388.629     1.000
                                                     -0.078     0.000

   3   3p3/2 -3/2  -2  14      -2.01610434        -3599.390    -1.000
   3   3p3/2 -1/2  -2   4      -2.01606594        -1201.693    -0.332
   3   3p1/2 -1/2   1   5      -2.07746000        -6320.471     0.331
   3   3p3/2  1/2  -2   3      -2.01602759         1197.904     0.335
   3   3p1/2  1/2   1   3      -2.07749847         6324.278    -0.335
   3   3p3/2  3/2  -2   3      -2.01598928         3599.372     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.176
                                      (S)             0.177
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000034

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20470894     -2312159.484    -0.990
   4   1s1/2  1/2  -1   1    -430.20470812      2312159.501     0.990
                                                      0.017    -0.000

   4   2s1/2 -1/2  -1   7     -48.05012626      -209108.768    -0.998
   4   2s1/2  1/2  -1   3     -48.05002214       209109.347     0.998
                                                      0.578    -0.000

   4   2p3/2 -3/2  -2   9     -40.10474115       -35186.463    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471393       -11730.105    -0.333
   4   2p1/2 -1/2   1   5     -40.73827931       -61881.843     0.331
   4   2p3/2  1/2  -2   3     -40.10468671        11727.570     0.333
   4   2p1/2  1/2   1   3     -40.73830594        61884.278    -0.332
   4   2p3/2  3/2  -2   2     -40.10465949        35186.561     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48973951       -29940.205    -1.000
   4   3s1/2  1/2  -1   3      -4.48949444        29939.959     1.000
                                                     -0.246     0.000

   4   3p3/2 -3/2  -2  14      -2.38272496        -4284.496    -1.000
   4   3p3/2 -1/2  -2   4      -2.38264533        -1431.919    -0.330
   4   3p1/2 -1/2   1   5      -2.45927509        -7558.631     0.330
   4   3p3/2  1/2  -2   3      -2.38256587         1424.427     0.336
   4   3p1/2  1/2   1   3      -2.45935490         7566.179    -0.336
   4   3p3/2  3/2  -2   3      -2.38248658         4284.441     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.348
                                      (S)             0.349
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000029

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085534      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085558       345275.142     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831632       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831646        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924763        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924768        -1182.334    -0.333
   5   2p1/2 -1/2   1   6      -4.01160079        -6010.454     0.333
   5   2p3/2  1/2  -2   2      -3.97924772         1182.342     0.333
   5   2p1/2  1/2   1   2      -4.01160075         6010.446    -0.333
   5   2p3/2  3/2  -2   2      -3.97924776         3547.015     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    -355.64714954     -1761353.788    -0.992
   6   1s1/2  1/2  -1   1    -355.64714917      1761353.790     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980935      -154128.747    -0.999
   6   2s1/2  1/2  -1   2     -38.15980806       154128.752     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244354       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244315        -8615.320    -0.333
   6   2p1/2 -1/2   1   5     -31.71543226       -45067.071     0.332
   6   2p3/2  1/2  -2   6     -31.29244275         8615.280     0.333
   6   2p1/2  1/2   1   2     -31.71543264        45067.110    -0.332
   6   2p3/2  3/2  -2   2     -31.29244236        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107266       -21256.183    -1.000
   6   3s1/2  1/2  -1   3      -3.39106843        21256.185     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730597        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730448         -991.556    -0.333
   6   3p1/2 -1/2   1   5      -1.70556363        -5200.795     0.333
   6   3p3/2  1/2  -2   2      -1.65730299          991.401     0.333
   6   3p1/2  1/2   1   2      -1.70556511         5200.949    -0.333
   6   3p3/2  3/2  -2   2      -1.65730150         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.010
  *********************************************************


          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   8    -392.05466249     -2023733.582    -0.991
   7   1s1/2  1/2  -1   1    -392.05466227      2023733.581     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059865      -180158.101    -0.998
   7   2s1/2  1/2  -1   2     -43.01061388       180158.016     0.998
                                                     -0.085     0.000

   7   2p3/2 -3/2  -2   9     -35.61459005       -30275.981    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459401       -10091.798    -0.333
   7   2p1/2 -1/2   1   5     -36.13488734       -53013.433     0.332
   7   2p3/2  1/2  -2   7     -35.61459796        10092.184     0.333
   7   2p1/2  1/2   1   2     -36.13488347        53013.062    -0.332
   7   2p3/2  3/2  -2   2     -35.61460191        30275.967     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340121       -25413.921    -1.000
   7   3s1/2  1/2  -1   3      -3.95344027        25413.950     1.000
                                                      0.030    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457651        -3605.537    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458917        -1201.222    -0.334
   7   3p1/2 -1/2   1   5      -2.09616075        -6333.482     0.334
   7   3p3/2  1/2  -2   3      -2.03460183         1202.473     0.333
   7   3p1/2  1/2   1   3      -2.09614804         6332.224    -0.332
   7   3p3/2  3/2  -2   3      -2.03461449         3605.545     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.056
                                      (S)            -0.056
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000007

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957863     -2312162.185    -0.990
   8   1s1/2  1/2  -1   1    -430.21957980      2312162.147     0.990
                                                     -0.038     0.000

   8   2s1/2 -1/2  -1   7     -48.06392705      -209110.951    -0.998
   8   2s1/2  1/2  -1   3     -48.06416168       209109.645     0.998
                                                     -1.306     0.000

   8   2p3/2 -3/2  -2   9     -40.11864236       -35186.934    -0.998
   8   2p3/2 -1/2  -2   3     -40.11870361       -11726.090    -0.333
   8   2p1/2 -1/2   1   5     -40.75236307       -61886.350     0.332
   8   2p3/2  1/2  -2   3     -40.11876487        11731.795     0.332
   8   2p1/2  1/2   1   3     -40.75230316        61880.869    -0.331
   8   2p3/2  3/2  -2   2     -40.11882615        35186.714     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50175824       -29952.937    -1.000
   8   3s1/2  1/2  -1   3      -4.50230806        29953.509     1.000
                                                      0.572    -0.000

   8   3p3/2 -3/2  -2  14      -2.39408208        -4287.914    -1.000
   8   3p3/2 -1/2  -2   4      -2.39425931        -1421.018    -0.339
   8   3p1/2 -1/2   1   5      -2.47122531        -7576.724     0.339
   8   3p3/2  1/2  -2   3      -2.39443738         1437.805     0.327
   8   3p1/2  1/2   1   3      -2.47104642         7559.807    -0.327
   8   3p3/2  3/2  -2   3      -2.39461627         4288.043     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.770
                                      (S)            -0.773
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000052


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763818
                  INT       -0.0324763818     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000057605
                  INT       -0.0000057605     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001453
                  INT        0.0000001453     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240483961
                  INT       -0.0240483961     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000180246
                  INT       -0.0000180246     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000034944
                  INT       -0.0000034944     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852679
                  INT        0.0010852679     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001204649
                  INT       -0.0001204649     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000023911
                  INT        0.0000023911     RAT   1.0000000000
 IT   4  charge   DNS        0.0152245951
                  INT        0.0152245951     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001312798
                  INT       -0.0001312798     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003801
                  INT       -0.0000003801     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329302638
                  INT       -0.0329302638     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000067515
                  INT       -0.0000067515     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499936721
                  INT       -0.0499936721     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000296713
                  INT       -0.0000296713     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000006694
                  INT        0.0000006694     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436158912
                  INT       -0.0436158912     RAT   1.0000000000
 IT   7  spin     DNS        0.0000019083
                  INT        0.0000019083     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000024407
                  INT       -0.0000024407     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277765532
                  INT       -0.0277765532     RAT   1.0000000000
 IT   8  spin     DNS        0.0002020898
                  INT        0.0002020898     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000124146
                  INT       -0.0000124146     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999945
 <SCF>:     TOTDOSEF    30.2881509928  TOTDOSEFX   30.2881509928

 <CHRDNS>:  TOTNOS       8.9999999945  DQ          -0.0000000055
 <CHRDNS>:  TOTDOS      30.2881509928  TOTDOSX     30.2881509928


 *******************************************************************************

 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    0.69920412


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.5605   1.5347    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0010   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0018  -0.0000  -0.00004 -0.00000    -0.06 v+c   -0.06
 E_band         1.28631174 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    2.6620   0.6619   -0.0007  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0231  -0.0003   0.00110 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5206   3.8965   -0.0236  -0.0003   0.00110 -0.00001    -0.08 v+c   -0.05
 E_band         2.21885699 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.18 s      0.18
  p    2.4758   0.7278   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0119  -0.0018   0.00039  0.00003     0.01 cor    0.18
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7903   4.9896   -0.0121  -0.0018   0.00039  0.00003    -0.17 v+c    0.01
 E_band         2.86839084 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6397    0.0000  -0.0000  -0.00000  0.00000    -0.28 s      0.35
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0090  -0.0034  -0.00078  0.00003     0.03 cor    0.35
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0090  -0.0035  -0.00078  0.00003    -0.26 v+c    0.09
 E_band         3.50216668 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.05 s      0.00
  p    1.4919   1.5392    0.0006  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0003  -0.0001   0.00003  0.00000     0.05 v+c    0.05
 E_band         1.26495703 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0085  -0.0001  -0.00038  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0089  -0.0002  -0.00039  0.00000    -0.02 v+c   -0.01
 E_band         2.16196511 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.9745   0.7830    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0153   0.0006  -0.00049 -0.00002    -0.01 cor   -0.06
  f    0.3550   0.0657   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0157   0.0006  -0.00050 -0.00002     0.02 v+c   -0.03
 E_band         2.80457135 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0002   0.0001  -0.00000 -0.00000     0.44 s     -0.77
  p    1.9595   0.8148    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0186   0.0077   0.00259 -0.00011    -0.07 cor   -0.77
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0190   0.0078   0.00258 -0.00011     0.37 v+c   -0.40
 E_band         3.45571376 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2882   9.0000             0.0005           -0.00002
 E_band         4.88406424 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039359207680     
 <SCF>:   QEL    21.896545080494651     
 <SCF>:   QEL    22.989640492067664     
 <SCF>:   QEL    24.068281835704507     
 <SCF>:   QEL    13.011770554414840     
 <SCF>:   QEL    21.935751214282359     
 <SCF>:   QEL    23.026557416399182     
 <SCF>:   QEL    24.106876374726049     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89655  -0.10345   0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688   0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  4.7375D-06     B =  9.6923D-07
     rms-error for type  2:  V =  3.8906D-06     B =  9.8835D-06
     rms-error for type  3:  V =  3.7811D-06     B =  9.6268D-06
     rms-error for type  4:  V =  1.8678D-06     B =  1.2437D-05
     rms-error for type  5:  V =  5.0580D-06     B =  9.3503D-07
     rms-error for type  6:  V =  3.3054D-06     B =  8.3392D-07
     rms-error for type  7:  V =  2.1329D-06     B =  2.3212D-06
     rms-error for type  8:  V =  9.6047D-06     B =  5.2400D-06
     iter. 163     average:  V =  9.6047D-06     B =  1.2437D-05

     execution time for last iteration        13.721 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 163 ERR 0.960E-05 0.124E-04 EF  0.69920  0.00000 D  30.288 M   0.0005  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622561     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689053
          Ti     2  22   2  p  3/2     -31.266053     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031522     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111245
          V      3  23   2  p  3/2     -35.590953     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204709     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050074     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738293
          Cr     4  24   2  p  3/2     -40.104700     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159809     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292443     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391071     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219579     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823226      -345271.652    -0.997
   1   1s1/2  1/2  -1   2    -109.38823153       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162307       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162226        23337.708     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238456        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238424        -1181.370    -0.333
   1   2p1/2 -1/2   1   6      -3.99470766        -6005.406     0.333
   1   2p3/2  1/2  -2   6      -3.96238393         1181.312     0.333
   1   2p1/2  1/2   1   2      -3.99470798         6005.464    -0.333
   1   2p3/2  3/2  -2   2      -3.96238361         3544.024     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    -355.62256129     -1761355.430    -0.992
   2   1s1/2  1/2  -1   1    -355.62256110      1761355.431     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321113      -154129.786    -0.999
   2   2s1/2  1/2  -1   2     -38.13320461       154129.820     0.999
                                                      0.035    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605549       -25846.431    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605375        -8615.567    -0.333
   2   2p1/2 -1/2   1   5     -31.68905218       -45067.957     0.332
   2   2p3/2  1/2  -2   7     -31.26605201         8615.389     0.333
   2   2p1/2  1/2   1   2     -31.68905389        45068.129    -0.332
   2   2p3/2  3/2  -2   2     -31.26605028        25846.437     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050618       -21222.666    -1.000
   2   3s1/2  1/2  -1   3      -3.37048744        21222.658     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.63848457        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847844         -989.217    -0.333
   2   3p1/2 -1/2   1   5      -1.68657499        -5187.357     0.333
   2   3p3/2  1/2  -2   3      -1.63847231          988.580     0.334
   2   3p1/2  1/2   1   3      -1.68658114         5187.996    -0.333
   2   3p3/2  3/2  -2   3      -1.63846618         2966.693     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:  0.00000012

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152169     -2023733.299    -0.991
   3   1s1/2  1/2  -1   1    -392.03152139      2023733.305     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.98691219      -180157.831    -0.998
   3   2s1/2  1/2  -1   2     -42.98686702       180158.079     0.998
                                                      0.248    -0.000

   3   2p3/2 -3/2  -2   9     -35.59097037       -30276.079    -0.998
   3   2p3/2 -1/2  -2   4     -35.59095850       -10092.612    -0.333
   3   2p1/2 -1/2   1   5     -36.11123902       -53012.924     0.332
   3   2p3/2  1/2  -2   3     -35.59094664        10091.455     0.333
   3   2p1/2  1/2   1   3     -36.11125064        53014.038    -0.332
   3   2p3/2  3/2  -2   2     -35.59093478        30276.121     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93372037       -25388.707    -1.000
   3   3s1/2  1/2  -1   3      -3.93360298        25388.629     1.000
                                                     -0.078     0.000

   3   3p3/2 -3/2  -2  14      -2.01610422        -3599.390    -1.000
   3   3p3/2 -1/2  -2   4      -2.01606589        -1201.690    -0.332
   3   3p1/2 -1/2   1   5      -2.07746003        -6320.474     0.331
   3   3p3/2  1/2  -2   3      -2.01602761         1197.908     0.335
   3   3p1/2  1/2   1   3      -2.07749843         6324.274    -0.335
   3   3p3/2  3/2  -2   3      -2.01598937         3599.372     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.176
                                      (S)             0.177
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000034

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20470916     -2312159.484    -0.990
   4   1s1/2  1/2  -1   1    -430.20470834      2312159.502     0.990
                                                      0.017    -0.000

   4   2s1/2 -1/2  -1   7     -48.05012629      -209108.769    -0.998
   4   2s1/2  1/2  -1   3     -48.05002224       209109.347     0.998
                                                      0.578    -0.000

   4   2p3/2 -3/2  -2   9     -40.10474121       -35186.463    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471400       -11730.104    -0.333
   4   2p1/2 -1/2   1   5     -40.73827941       -61881.844     0.331
   4   2p3/2  1/2  -2   3     -40.10468680        11727.571     0.333
   4   2p1/2  1/2   1   3     -40.73830602        61884.278    -0.332
   4   2p3/2  3/2  -2   2     -40.10465960        35186.561     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48973942       -29940.205    -1.000
   4   3s1/2  1/2  -1   3      -4.48949452        29939.959     1.000
                                                     -0.246     0.000

   4   3p3/2 -3/2  -2  14      -2.38272487        -4284.496    -1.000
   4   3p3/2 -1/2  -2   4      -2.38264530        -1431.917    -0.330
   4   3p1/2 -1/2   1   5      -2.45927511        -7558.634     0.330
   4   3p3/2  1/2  -2   3      -2.38256590         1424.430     0.336
   4   3p1/2  1/2   1   3      -2.45935487         7566.176    -0.336
   4   3p3/2  3/2  -2   3      -2.38248666         4284.441     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.347
                                      (S)             0.349
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000029

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085529      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085552       345275.142     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831631       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831645        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924762        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924766        -1182.334    -0.333
   5   2p1/2 -1/2   1   6      -4.01160078        -6010.454     0.333
   5   2p3/2  1/2  -2   2      -3.97924770         1182.342     0.333
   5   2p1/2  1/2   1   2      -4.01160074         6010.446    -0.333
   5   2p3/2  3/2  -2   2      -3.97924775         3547.015     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    -355.64714946     -1761353.788    -0.992
   6   1s1/2  1/2  -1   1    -355.64714908      1761353.790     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980928      -154128.747    -0.999
   6   2s1/2  1/2  -1   2     -38.15980800       154128.752     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244347       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244308        -8615.320    -0.333
   6   2p1/2 -1/2   1   5     -31.71543219       -45067.071     0.332
   6   2p3/2  1/2  -2   6     -31.29244269         8615.280     0.333
   6   2p1/2  1/2   1   2     -31.71543258        45067.110    -0.332
   6   2p3/2  3/2  -2   2     -31.29244230        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107262       -21256.183    -1.000
   6   3s1/2  1/2  -1   3      -3.39106842        21256.185     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730594        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730446         -991.555    -0.333
   6   3p1/2 -1/2   1   5      -1.70556361        -5200.796     0.333
   6   3p3/2  1/2  -2   2      -1.65730298          991.401     0.333
   6   3p1/2  1/2   1   2      -1.70556509         5200.948    -0.333
   6   3p3/2  3/2  -2   2      -1.65730149         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.010
  *********************************************************


          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   8    -392.05466244     -2023733.582    -0.991
   7   1s1/2  1/2  -1   1    -392.05466221      2023733.581     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059860      -180158.101    -0.998
   7   2s1/2  1/2  -1   2     -43.01061385       180158.016     0.998
                                                     -0.085     0.000

   7   2p3/2 -3/2  -2   9     -35.61459000       -30275.981    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459396       -10091.798    -0.333
   7   2p1/2 -1/2   1   5     -36.13488730       -53013.433     0.332
   7   2p3/2  1/2  -2   7     -35.61459792        10092.184     0.333
   7   2p1/2  1/2   1   2     -36.13488343        53013.061    -0.332
   7   2p3/2  3/2  -2   2     -35.61460188        30275.967     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340117       -25413.920    -1.000
   7   3s1/2  1/2  -1   3      -3.95344029        25413.950     1.000
                                                      0.030    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457647        -3605.537    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458915        -1201.221    -0.334
   7   3p1/2 -1/2   1   5      -2.09616075        -6333.483     0.334
   7   3p3/2  1/2  -2   3      -2.03460183         1202.474     0.333
   7   3p1/2  1/2   1   3      -2.09614802         6332.223    -0.332
   7   3p3/2  3/2  -2   3      -2.03461451         3605.545     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.056
                                      (S)            -0.057
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000007

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957865     -2312162.185    -0.990
   8   1s1/2  1/2  -1   1    -430.21957981      2312162.147     0.990
                                                     -0.038     0.000

   8   2s1/2 -1/2  -1   7     -48.06392705      -209110.951    -0.998
   8   2s1/2  1/2  -1   3     -48.06416156       209109.645     0.998
                                                     -1.306     0.000

   8   2p3/2 -3/2  -2   9     -40.11864235       -35186.934    -0.998
   8   2p3/2 -1/2  -2   3     -40.11870357       -11726.092    -0.333
   8   2p1/2 -1/2   1   5     -40.75236300       -61886.349     0.332
   8   2p3/2  1/2  -2   3     -40.11876481        11731.794     0.332
   8   2p1/2  1/2   1   3     -40.75230312        61880.871    -0.331
   8   2p3/2  3/2  -2   2     -40.11882606        35186.714     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50175835       -29952.937    -1.000
   8   3s1/2  1/2  -1   3      -4.50230791        29953.509     1.000
                                                      0.571    -0.000

   8   3p3/2 -3/2  -2  14      -2.39408218        -4287.914    -1.000
   8   3p3/2 -1/2  -2   4      -2.39425934        -1421.022    -0.339
   8   3p1/2 -1/2   1   5      -2.47122525        -7576.720     0.339
   8   3p3/2  1/2  -2   3      -2.39443732         1437.801     0.327
   8   3p1/2  1/2   1   3      -2.47104645         7559.811    -0.327
   8   3p3/2  3/2  -2   3      -2.39461614         4288.043     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.769
                                      (S)            -0.773
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000052


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763807
                  INT       -0.0324763807     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000057614
                  INT       -0.0000057614     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001453
                  INT        0.0000001453     RAT   1.0000000005
 IT   2  charge   DNS       -0.0240484094
                  INT       -0.0240484094     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000180299
                  INT       -0.0000180299     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000034927
                  INT       -0.0000034927     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852633
                  INT        0.0010852633     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001203747
                  INT       -0.0001203747     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000023875
                  INT        0.0000023875     RAT   1.0000000000
 IT   4  charge   DNS        0.0152245993
                  INT        0.0152245993     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001312222
                  INT       -0.0001312222     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003799
                  INT       -0.0000003799     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329302635
                  INT       -0.0329302635     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000067495
                  INT       -0.0000067495     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499936716
                  INT       -0.0499936716     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000296662
                  INT       -0.0000296662     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000006683
                  INT        0.0000006683     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436158867
                  INT       -0.0436158867     RAT   1.0000000000
 IT   7  spin     DNS        0.0000018929
                  INT        0.0000018929     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000024409
                  INT       -0.0000024409     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277765493
                  INT       -0.0277765493     RAT   1.0000000000
 IT   8  spin     DNS        0.0002019588
                  INT        0.0002019588     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000124094
                  INT       -0.0000124094     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997516
 <SCF>:     TOTDOSEF    30.2881531288  TOTDOSEFX   30.2881531288

 <CHRDNS>:  TOTNOS       8.9999997516  DQ          -0.0000002484
 <CHRDNS>:  TOTDOS      30.2881531288  TOTDOSX     30.2881531288


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000025 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69920413


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.5605   1.5347    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0010   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0018  -0.0000  -0.00004 -0.00000    -0.06 v+c   -0.06
 E_band         1.28631177 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    2.6620   0.6619   -0.0007  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0231  -0.0003   0.00110 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5206   3.8965   -0.0236  -0.0003   0.00110 -0.00001    -0.08 v+c   -0.05
 E_band         2.21885696 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.18 s      0.18
  p    2.4758   0.7278   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0119  -0.0018   0.00039  0.00003     0.01 cor    0.18
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7903   4.9896   -0.0121  -0.0018   0.00039  0.00002    -0.17 v+c    0.01
 E_band         2.86839083 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6397    0.0000  -0.0000  -0.00000  0.00000    -0.28 s      0.35
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0090  -0.0034  -0.00078  0.00003     0.03 cor    0.35
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0090  -0.0035  -0.00077  0.00003    -0.26 v+c    0.09
 E_band         3.50216677 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.05 s      0.00
  p    1.4919   1.5392    0.0006  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9189   0.3695   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0003  -0.0001   0.00003  0.00000     0.05 v+c    0.05
 E_band         1.26495705 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0085  -0.0001  -0.00038  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0089  -0.0002  -0.00039  0.00000    -0.02 v+c   -0.01
 E_band         2.16196510 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.9745   0.7830    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0153   0.0006  -0.00049 -0.00002    -0.01 cor   -0.06
  f    0.3550   0.0657   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0157   0.0006  -0.00050 -0.00002     0.02 v+c   -0.03
 E_band         2.80457143 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0002   0.0001  -0.00000 -0.00000     0.44 s     -0.77
  p    1.9595   0.8148    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0186   0.0077   0.00259 -0.00011    -0.07 cor   -0.77
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0190   0.0078   0.00258 -0.00011     0.37 v+c   -0.40
 E_band         3.45571378 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2882   9.0000             0.0005           -0.00002
 E_band         4.88406429 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039374170068     
 <SCF>:   QEL    21.896544978368858     
 <SCF>:   QEL    22.989640419758203     
 <SCF>:   QEL    24.068281933826093     
 <SCF>:   QEL    13.011770556511273     
 <SCF>:   QEL    21.935751141033109     
 <SCF>:   QEL    23.026557498274961     
 <SCF>:   QEL    24.106876367610074     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750888
 *******************************************************************************

     rms-error for type  1:  V =  4.4717D-06     B =  9.1483D-07
     rms-error for type  2:  V =  2.6713D-06     B =  9.4880D-06
     rms-error for type  3:  V =  2.8157D-06     B =  9.5200D-06
     rms-error for type  4:  V =  2.5031D-06     B =  1.2103D-05
     rms-error for type  5:  V =  4.7637D-06     B =  9.2924D-07
     rms-error for type  6:  V =  2.5935D-06     B =  8.3088D-07
     rms-error for type  7:  V =  2.8432D-06     B =  2.2619D-06
     rms-error for type  8:  V =  9.4379D-06     B =  5.2515D-06
     iter. 164     average:  V =  9.4379D-06     B =  1.2103D-05

     execution time for last iteration        13.721 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 164 ERR 0.944E-05 0.121E-04 EF  0.69920  0.00000 D  30.288 M   0.0005  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622562     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689053
          Ti     2  22   2  p  3/2     -31.266053     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031522     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111245
          V      3  23   2  p  3/2     -35.590953     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204709     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050074     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738293
          Cr     4  24   2  p  3/2     -40.104701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292443     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219579     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823234      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823161       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162308       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162228        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238458        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238426        -1181.370    -0.333
   1   2p1/2 -1/2   1   6      -3.99470768        -6005.406     0.333
   1   2p3/2  1/2  -2   6      -3.96238395         1181.312     0.333
   1   2p1/2  1/2   1   2      -3.99470800         6005.464    -0.333
   1   2p3/2  3/2  -2   2      -3.96238363         3544.024     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    -355.62256190     -1761355.430    -0.992
   2   1s1/2  1/2  -1   1    -355.62256170      1761355.431     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321135      -154129.786    -0.999
   2   2s1/2  1/2  -1   2     -38.13320476       154129.821     0.999
                                                      0.035    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605575       -25846.431    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605399        -8615.568    -0.333
   2   2p1/2 -1/2   1   5     -31.68905240       -45067.957     0.332
   2   2p3/2  1/2  -2   7     -31.26605223         8615.388     0.333
   2   2p1/2  1/2   1   2     -31.68905413        45068.131    -0.332
   2   2p3/2  3/2  -2   2     -31.26605048        25846.437     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050626       -21222.666    -1.000
   2   3s1/2  1/2  -1   3      -3.37048730        21222.659     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.63848466        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847845         -989.221    -0.333
   2   3p1/2 -1/2   1   5      -1.68657493        -5187.353     0.333
   2   3p3/2  1/2  -2   3      -1.63847224          988.576     0.334
   2   3p1/2  1/2   1   3      -1.68658115         5188.000    -0.333
   2   3p3/2  3/2  -2   3      -1.63846604         2966.693     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:  0.00000013

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152237     -2023733.300    -0.991
   3   1s1/2  1/2  -1   1    -392.03152206      2023733.306     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.98691229      -180157.832    -0.998
   3   2s1/2  1/2  -1   2     -42.98686738       180158.079     0.998
                                                      0.247    -0.000

   3   2p3/2 -3/2  -2   9     -35.59097055       -30276.079    -0.998
   3   2p3/2 -1/2  -2   4     -35.59095875       -10092.609    -0.333
   3   2p1/2 -1/2   1   5     -36.11123934       -53012.927     0.332
   3   2p3/2  1/2  -2   3     -35.59094696        10091.458     0.333
   3   2p1/2  1/2   1   3     -36.11125089        53014.035    -0.332
   3   2p3/2  3/2  -2   2     -35.59093516        30276.121     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93372003       -25388.707    -1.000
   3   3s1/2  1/2  -1   3      -3.93360329        25388.629     1.000
                                                     -0.077     0.000

   3   3p3/2 -3/2  -2  14      -2.01610389        -3599.390    -1.000
   3   3p3/2 -1/2  -2   4      -2.01606577        -1201.680    -0.332
   3   3p1/2 -1/2   1   5      -2.07746012        -6320.485     0.331
   3   3p3/2  1/2  -2   3      -2.01602770         1197.918     0.335
   3   3p1/2  1/2   1   3      -2.07749831         6324.264    -0.335
   3   3p3/2  3/2  -2   3      -2.01598968         3599.372     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.175
                                      (S)             0.176
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000034

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20470977     -2312159.485    -0.990
   4   1s1/2  1/2  -1   1    -430.20470895      2312159.502     0.990
                                                      0.017    -0.000

   4   2s1/2 -1/2  -1   7     -48.05012636      -209108.770    -0.998
   4   2s1/2  1/2  -1   3     -48.05002252       209109.347     0.998
                                                      0.577    -0.000

   4   2p3/2 -3/2  -2   9     -40.10474135       -35186.464    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471420       -11730.102    -0.333
   4   2p1/2 -1/2   1   5     -40.73827966       -61881.846     0.331
   4   2p3/2  1/2  -2   3     -40.10468705        11727.573     0.333
   4   2p1/2  1/2   1   3     -40.73830622        61884.276    -0.332
   4   2p3/2  3/2  -2   2     -40.10465990        35186.561     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48973912       -29940.205    -1.000
   4   3s1/2  1/2  -1   3      -4.48949474        29939.959     1.000
                                                     -0.246     0.000

   4   3p3/2 -3/2  -2  14      -2.38272458        -4284.496    -1.000
   4   3p3/2 -1/2  -2   4      -2.38264518        -1431.908    -0.330
   4   3p1/2 -1/2   1   5      -2.45927517        -7558.642     0.330
   4   3p3/2  1/2  -2   3      -2.38256595         1424.438     0.336
   4   3p1/2  1/2   1   3      -2.45935475         7566.168    -0.336
   4   3p3/2  3/2  -2   3      -2.38248688         4284.441     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.346
                                      (S)             0.348
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000029

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085513      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085537       345275.142     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831627       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831641        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924757        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924762        -1182.334    -0.333
   5   2p1/2 -1/2   1   6      -4.01160074        -6010.454     0.333
   5   2p3/2  1/2  -2   2      -3.97924766         1182.342     0.333
   5   2p1/2  1/2   1   2      -4.01160069         6010.446    -0.333
   5   2p3/2  3/2  -2   2      -3.97924770         3547.015     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    -355.64714923     -1761353.788    -0.992
   6   1s1/2  1/2  -1   1    -355.64714885      1761353.789     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980911      -154128.747    -0.999
   6   2s1/2  1/2  -1   2     -38.15980785       154128.752     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244330       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244291        -8615.320    -0.333
   6   2p1/2 -1/2   1   5     -31.71543202       -45067.071     0.332
   6   2p3/2  1/2  -2   6     -31.29244253         8615.280     0.333
   6   2p1/2  1/2   1   2     -31.71543241        45067.110    -0.332
   6   2p3/2  3/2  -2   2     -31.29244214        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107254       -21256.183    -1.000
   6   3s1/2  1/2  -1   3      -3.39106840        21256.185     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730586        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730440         -991.554    -0.333
   6   3p1/2 -1/2   1   5      -1.70556358        -5200.797     0.333
   6   3p3/2  1/2  -2   2      -1.65730294          991.403     0.333
   6   3p1/2  1/2   1   2      -1.70556503         5200.947    -0.333
   6   3p3/2  3/2  -2   2      -1.65730148         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466226     -2023733.582    -0.991
   7   1s1/2  1/2  -1   1    -392.05466204      2023733.581     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059844      -180158.101    -0.998
   7   2s1/2  1/2  -1   2     -43.01061375       180158.016     0.998
                                                     -0.086     0.000

   7   2p3/2 -3/2  -2   9     -35.61458984       -30275.981    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459382       -10091.797    -0.333
   7   2p1/2 -1/2   1   5     -36.13488717       -53013.433     0.332
   7   2p3/2  1/2  -2   7     -35.61459779        10092.185     0.333
   7   2p1/2  1/2   1   2     -36.13488328        53013.061    -0.332
   7   2p3/2  3/2  -2   2     -35.61460177        30275.967     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340104       -25413.920    -1.000
   7   3s1/2  1/2  -1   3      -3.95344032        25413.950     1.000
                                                      0.030    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457635        -3605.537    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458908        -1201.219    -0.334
   7   3p1/2 -1/2   1   5      -2.09616073        -6333.485     0.334
   7   3p3/2  1/2  -2   3      -2.03460181         1202.476     0.333
   7   3p1/2  1/2   1   3      -2.09614795         6332.220    -0.332
   7   3p3/2  3/2  -2   3      -2.03461455         3605.545     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.056
                                      (S)            -0.057
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000007

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957874     -2312162.186    -0.990
   8   1s1/2  1/2  -1   1    -430.21957989      2312162.148     0.990
                                                     -0.038     0.000

   8   2s1/2 -1/2  -1   7     -48.06392709      -209110.950    -0.998
   8   2s1/2  1/2  -1   3     -48.06416125       209109.647     0.998
                                                     -1.304     0.000

   8   2p3/2 -3/2  -2   9     -40.11864237       -35186.934    -0.998
   8   2p3/2 -1/2  -2   3     -40.11870351       -11726.096    -0.333
   8   2p1/2 -1/2   1   5     -40.75236284       -61886.345     0.332
   8   2p3/2  1/2  -2   3     -40.11876465        11731.789     0.332
   8   2p1/2  1/2   1   3     -40.75230305        61880.875    -0.331
   8   2p3/2  3/2  -2   2     -40.11882580        35186.714     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50175870       -29952.938    -1.000
   8   3s1/2  1/2  -1   3      -4.50230748        29953.508     1.000
                                                      0.570    -0.000

   8   3p3/2 -3/2  -2  14      -2.39408252        -4287.914    -1.000
   8   3p3/2 -1/2  -2   4      -2.39425944        -1421.033    -0.339
   8   3p1/2 -1/2   1   5      -2.47122509        -7576.708     0.339
   8   3p3/2  1/2  -2   3      -2.39443717         1437.789     0.327
   8   3p1/2  1/2   1   3      -2.47104654         7559.823    -0.327
   8   3p3/2  3/2  -2   3      -2.39461573         4288.043     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.769
                                      (S)            -0.772
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000052


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763791
                  INT       -0.0324763791     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000057640
                  INT       -0.0000057640     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001453
                  INT        0.0000001453     RAT   1.0000000002
 IT   2  charge   DNS       -0.0240484280
                  INT       -0.0240484280     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000180449
                  INT       -0.0000180449     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000034876
                  INT       -0.0000034876     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852561
                  INT        0.0010852561     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001200977
                  INT       -0.0001200977     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000023766
                  INT        0.0000023766     RAT   1.0000000000
 IT   4  charge   DNS        0.0152246030
                  INT        0.0152246030     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001310430
                  INT       -0.0001310430     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003792
                  INT       -0.0000003792     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329302631
                  INT       -0.0329302631     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000067433
                  INT       -0.0000067433     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499936674
                  INT       -0.0499936674     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000296495
                  INT       -0.0000296495     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000006650
                  INT        0.0000006650     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436158802
                  INT       -0.0436158802     RAT   1.0000000000
 IT   7  spin     DNS        0.0000018464
                  INT        0.0000018464     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000024412
                  INT       -0.0000024412     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277765309
                  INT       -0.0277765309     RAT   1.0000000000
 IT   8  spin     DNS        0.0002015561
                  INT        0.0002015561     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000123933
                  INT       -0.0000123933     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999993502
 <SCF>:     TOTDOSEF    30.2881566081  TOTDOSEFX   30.2881566081

 <CHRDNS>:  TOTNOS       8.9999993502  DQ          -0.0000006498
 <CHRDNS>:  TOTDOS      30.2881566081  TOTDOSX     30.2881566081


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000065 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69920415


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.5605   1.5347    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0010   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0018  -0.0000  -0.00004 -0.00000    -0.06 v+c   -0.06
 E_band         1.28631183 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    2.6620   0.6619   -0.0007  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0231  -0.0003   0.00110 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5206   3.8965   -0.0236  -0.0003   0.00110 -0.00001    -0.08 v+c   -0.05
 E_band         2.21885701 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.18 s      0.18
  p    2.4758   0.7278   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0119  -0.0018   0.00039  0.00003     0.01 cor    0.17
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7903   4.9896   -0.0121  -0.0018   0.00039  0.00002    -0.17 v+c    0.00
 E_band         2.86839094 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.28 s      0.35
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0089  -0.0034  -0.00077  0.00003     0.03 cor    0.35
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0089  -0.0035  -0.00077  0.00003    -0.26 v+c    0.09
 E_band         3.50216671 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.4919   1.5392    0.0006  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9189   0.3695   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0003  -0.0001   0.00003  0.00000     0.05 v+c    0.05
 E_band         1.26495710 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0084  -0.0001  -0.00038  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0089  -0.0002  -0.00039  0.00000    -0.02 v+c   -0.01
 E_band         2.16196516 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.9745   0.7830    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0152   0.0006  -0.00049 -0.00002    -0.01 cor   -0.06
  f    0.3550   0.0657   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0157   0.0006  -0.00050 -0.00002     0.02 v+c   -0.03
 E_band         2.80457144 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0002   0.0001  -0.00000 -0.00000     0.44 s     -0.77
  p    1.9595   0.8148    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0185   0.0077   0.00258 -0.00011    -0.07 cor   -0.77
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0189   0.0078   0.00257 -0.00011     0.37 v+c   -0.40
 E_band         3.45571406 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2882   9.0000             0.0005           -0.00002
 E_band         4.88406443 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039408000593     
 <SCF>:   QEL    21.896544960352113     
 <SCF>:   QEL    22.989640478001370     
 <SCF>:   QEL    24.068281659248964     
 <SCF>:   QEL    13.011770551044473     
 <SCF>:   QEL    21.935751134584979     
 <SCF>:   QEL    23.026557361173513     
 <SCF>:   QEL    24.106876760775606     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  3.6634D-06     B =  7.5530D-07
     rms-error for type  2:  V =  2.4176D-06     B =  8.3086D-06
     rms-error for type  3:  V =  3.4143D-06     B =  9.1922D-06
     rms-error for type  4:  V =  1.6479D-06     B =  1.1115D-05
     rms-error for type  5:  V =  3.9828D-06     B =  9.1891D-07
     rms-error for type  6:  V =  1.8866D-06     B =  8.4336D-07
     rms-error for type  7:  V =  1.3856D-06     B =  2.0847D-06
     rms-error for type  8:  V =  4.6054D-06     B =  5.4268D-06
     iter. 165     average:  V =  4.6054D-06     B =  1.1115D-05

     execution time for last iteration        13.720 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 165 ERR 0.461E-05 0.111E-04 EF  0.69920  0.00000 D  30.288 M   0.0005  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622563     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031524     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590953     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204711     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738293
          Cr     4  24   2  p  3/2     -40.104701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823251      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823179       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162309       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162230        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238460        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238429        -1181.370    -0.333
   1   2p1/2 -1/2   1   6      -3.99470772        -6005.406     0.333
   1   2p3/2  1/2  -2   6      -3.96238398         1181.313     0.333
   1   2p1/2  1/2   1   2      -3.99470803         6005.463    -0.333
   1   2p3/2  3/2  -2   2      -3.96238367         3544.024     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    -355.62256322     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256302      1761355.432     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321183      -154129.787    -0.999
   2   2s1/2  1/2  -1   2     -38.13320507       154129.823     0.999
                                                      0.036    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605632       -25846.432    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605452        -8615.570    -0.333
   2   2p1/2 -1/2   1   5     -31.68905289       -45067.955     0.332
   2   2p3/2  1/2  -2   7     -31.26605272         8615.386     0.333
   2   2p1/2  1/2   1   2     -31.68905466        45068.134    -0.332
   2   2p3/2  3/2  -2   2     -31.26605091        25846.438     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050646       -21222.666    -1.000
   2   3s1/2  1/2  -1   3      -3.37048699        21222.659     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.63848486        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847848         -989.229    -0.333
   2   3p1/2 -1/2   1   5      -1.68657479        -5187.345     0.333
   2   3p3/2  1/2  -2   3      -1.63847210          988.567     0.334
   2   3p1/2  1/2   1   3      -1.68658118         5188.009    -0.333
   2   3p3/2  3/2  -2   3      -1.63846573         2966.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.029
                                      (S)             0.029
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000013

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152382     -2023733.301    -0.991
   3   1s1/2  1/2  -1   1    -392.03152350      2023733.307     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.98691249      -180157.836    -0.998
   3   2s1/2  1/2  -1   2     -42.98686815       180158.079     0.998
                                                      0.244    -0.000

   3   2p3/2 -3/2  -2   9     -35.59097093       -30276.080    -0.998
   3   2p3/2 -1/2  -2   4     -35.59095928       -10092.601    -0.333
   3   2p1/2 -1/2   1   5     -36.11124002       -53012.935     0.332
   3   2p3/2  1/2  -2   3     -35.59094763        10091.466     0.333
   3   2p1/2  1/2   1   3     -36.11125143        53014.029    -0.332
   3   2p3/2  3/2  -2   2     -35.59093598        30276.121     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93371923       -25388.707    -1.000
   3   3s1/2  1/2  -1   3      -3.93360399        25388.630     1.000
                                                     -0.076     0.000

   3   3p3/2 -3/2  -2  14      -2.01610312        -3599.390    -1.000
   3   3p3/2 -1/2  -2   4      -2.01606548        -1201.655    -0.332
   3   3p1/2 -1/2   1   5      -2.07746031        -6320.509     0.331
   3   3p3/2  1/2  -2   3      -2.01602790         1197.942     0.335
   3   3p1/2  1/2   1   3      -2.07749801         6324.240    -0.335
   3   3p3/2  3/2  -2   3      -2.01599036         3599.372     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.173
                                      (S)             0.174
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000034

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471117     -2312159.486    -0.990
   4   1s1/2  1/2  -1   1    -430.20471034      2312159.504     0.990
                                                      0.017    -0.000

   4   2s1/2 -1/2  -1   7     -48.05012655      -209108.773    -0.998
   4   2s1/2  1/2  -1   3     -48.05002318       209109.348     0.998
                                                      0.574    -0.000

   4   2p3/2 -3/2  -2   9     -40.10474171       -35186.464    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471468       -11730.096    -0.333
   4   2p1/2 -1/2   1   5     -40.73828027       -61881.853     0.331
   4   2p3/2  1/2  -2   3     -40.10468765        11727.579     0.333
   4   2p1/2  1/2   1   3     -40.73830671        61884.271    -0.332
   4   2p3/2  3/2  -2   2     -40.10466063        35186.561     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48973848       -29940.206    -1.000
   4   3s1/2  1/2  -1   3      -4.48949531        29939.960     1.000
                                                     -0.246     0.000

   4   3p3/2 -3/2  -2  14      -2.38272394        -4284.496    -1.000
   4   3p3/2 -1/2  -2   4      -2.38264495        -1431.889    -0.330
   4   3p1/2 -1/2   1   5      -2.45927533        -7558.661     0.330
   4   3p3/2  1/2  -2   3      -2.38256612         1424.457     0.336
   4   3p1/2  1/2   1   3      -2.45935452         7566.150    -0.336
   4   3p3/2  3/2  -2   3      -2.38248745         4284.441     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.344
                                      (S)             0.346
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000028

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085479      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085504       345275.142     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831620       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831634        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924748        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924752        -1182.334    -0.333
   5   2p1/2 -1/2   1   6      -4.01160064        -6010.454     0.333
   5   2p3/2  1/2  -2   6      -3.97924757         1182.342     0.333
   5   2p1/2  1/2   1   2      -4.01160060         6010.446    -0.333
   5   2p3/2  3/2  -2   2      -3.97924762         3547.015     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    -355.64714876     -1761353.787    -0.992
   6   1s1/2  1/2  -1   1    -355.64714837      1761353.789     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980873      -154128.746    -0.999
   6   2s1/2  1/2  -1   2     -38.15980752       154128.751     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244292       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244255        -8615.319    -0.333
   6   2p1/2 -1/2   1   5     -31.71543167       -45067.071     0.332
   6   2p3/2  1/2  -2   7     -31.29244217         8615.281     0.333
   6   2p1/2  1/2   1   2     -31.71543204        45067.109    -0.332
   6   2p3/2  3/2  -2   2     -31.29244180        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107236       -21256.182    -1.000
   6   3s1/2  1/2  -1   2      -3.39106838        21256.185     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730569        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730428         -991.551    -0.333
   6   3p1/2 -1/2   1   5      -1.70556351        -5200.799     0.333
   6   3p3/2  1/2  -2   2      -1.65730287          991.405     0.333
   6   3p1/2  1/2   1   2      -1.70556491         5200.944    -0.333
   6   3p3/2  3/2  -2   2      -1.65730146         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466191     -2023733.582    -0.991
   7   1s1/2  1/2  -1   1    -392.05466168      2023733.581     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059810      -180158.102    -0.998
   7   2s1/2  1/2  -1   2     -43.01061355       180158.015     0.998
                                                     -0.086     0.000

   7   2p3/2 -3/2  -2   9     -35.61458951       -30275.981    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459353       -10091.796    -0.333
   7   2p1/2 -1/2   1   5     -36.13488692       -53013.435     0.332
   7   2p3/2  1/2  -2   2     -35.61459754        10092.187     0.333
   7   2p1/2  1/2   1   2     -36.13488299        53013.059    -0.332
   7   2p3/2  3/2  -2   2     -35.61460155        30275.966     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340078       -25413.920    -1.000
   7   3s1/2  1/2  -1   3      -3.95344042        25413.950     1.000
                                                      0.030    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457609        -3605.537    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458894        -1201.213    -0.334
   7   3p1/2 -1/2   1   5      -2.09616071        -6333.491     0.334
   7   3p3/2  1/2  -2   3      -2.03460179         1202.482     0.333
   7   3p1/2  1/2   1   3      -2.09614782         6332.214    -0.332
   7   3p3/2  3/2  -2   3      -2.03461465         3605.545     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.057
                                      (S)            -0.057
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000008

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957895     -2312162.186    -0.990
   8   1s1/2  1/2  -1   1    -430.21958009      2312162.148     0.990
                                                     -0.038     0.000

   8   2s1/2 -1/2  -1   7     -48.06392720      -209110.949    -0.998
   8   2s1/2  1/2  -1   3     -48.06416055       209109.650     0.998
                                                     -1.299     0.000

   8   2p3/2 -3/2  -2   9     -40.11864246       -35186.934    -0.998
   8   2p3/2 -1/2  -2   3     -40.11870337       -11726.106    -0.333
   8   2p1/2 -1/2   1   5     -40.75236250       -61886.336     0.332
   8   2p3/2  1/2  -2   3     -40.11876430        11731.780     0.332
   8   2p1/2  1/2   1   3     -40.75230292        61880.885    -0.331
   8   2p3/2  3/2  -2   2     -40.11882525        35186.715     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50175953       -29952.938    -1.000
   8   3s1/2  1/2  -1   3      -4.50230648        29953.506     1.000
                                                      0.567    -0.000

   8   3p3/2 -3/2  -2  14      -2.39408333        -4287.914    -1.000
   8   3p3/2 -1/2  -2   4      -2.39425967        -1421.060    -0.339
   8   3p1/2 -1/2   1   5      -2.47122472        -7576.681     0.339
   8   3p3/2  1/2  -2   3      -2.39443681         1437.761     0.327
   8   3p1/2  1/2   1   3      -2.47104676         7559.851    -0.327
   8   3p3/2  3/2  -2   3      -2.39461479         4288.042     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.767
                                      (S)            -0.770
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000052


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763777
                  INT       -0.0324763777     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000057693
                  INT       -0.0000057693     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001453
                  INT        0.0000001453     RAT   0.9999999997
 IT   2  charge   DNS       -0.0240484588
                  INT       -0.0240484588     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000180776
                  INT       -0.0000180776     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000034758
                  INT       -0.0000034758     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852371
                  INT        0.0010852371     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001194570
                  INT       -0.0001194570     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000023516
                  INT        0.0000023516     RAT   1.0000000000
 IT   4  charge   DNS        0.0152246081
                  INT        0.0152246081     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001306242
                  INT       -0.0001306242     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003777
                  INT       -0.0000003777     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329302632
                  INT       -0.0329302632     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000067284
                  INT       -0.0000067284     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499936649
                  INT       -0.0499936649     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000296092
                  INT       -0.0000296092     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000006574
                  INT        0.0000006574     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436158718
                  INT       -0.0436158718     RAT   1.0000000000
 IT   7  spin     DNS        0.0000017404
                  INT        0.0000017404     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000024418
                  INT       -0.0000024418     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277765092
                  INT       -0.0277765092     RAT   1.0000000000
 IT   8  spin     DNS        0.0002006233
                  INT        0.0002006233     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000123556
                  INT       -0.0000123556     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999987475
 <SCF>:     TOTDOSEF    30.2881608901  TOTDOSEFX   30.2881608901

 <CHRDNS>:  TOTNOS       8.9999987475  DQ          -0.0000012525
 <CHRDNS>:  TOTDOS      30.2881608901  TOTDOSX     30.2881608901


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000125 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69920419


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.5605   1.5347    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0010   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0018  -0.0000  -0.00004 -0.00000    -0.06 v+c   -0.06
 E_band         1.28631193 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    2.6620   0.6619   -0.0007  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0230  -0.0003   0.00109 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5206   3.8965   -0.0235  -0.0003   0.00109 -0.00001    -0.08 v+c   -0.05
 E_band         2.21885704 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.18 s      0.17
  p    2.4758   0.7278   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0120  -0.0017   0.00039  0.00003     0.01 cor    0.17
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7903   4.9896   -0.0121  -0.0018   0.00039  0.00002    -0.17 v+c    0.00
 E_band         2.86839091 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.28 s      0.35
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0088  -0.0034  -0.00077  0.00003     0.03 cor    0.34
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0089  -0.0035  -0.00077  0.00003    -0.26 v+c    0.09
 E_band         3.50216692 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.4919   1.5392    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9189   0.3695   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0003  -0.0001   0.00003  0.00000     0.05 v+c    0.05
 E_band         1.26495720 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0084  -0.0001  -0.00038  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0088  -0.0002  -0.00039  0.00000    -0.02 v+c   -0.01
 E_band         2.16196522 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.9745   0.7830    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0152   0.0006  -0.00049 -0.00002    -0.01 cor   -0.06
  f    0.3550   0.0657   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0156   0.0006  -0.00049 -0.00002     0.02 v+c   -0.03
 E_band         2.80457156 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0002   0.0001  -0.00000 -0.00000     0.44 s     -0.77
  p    1.9595   0.8148    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0185   0.0077   0.00257 -0.00011    -0.07 cor   -0.77
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0188   0.0078   0.00257 -0.00011     0.37 v+c   -0.40
 E_band         3.45571449 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2882   9.0000             0.0005           -0.00002
 E_band         4.88406469 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039430613487     
 <SCF>:   QEL    21.896544803105868     
 <SCF>:   QEL    22.989640138464555     
 <SCF>:   QEL    24.068281716676555     
 <SCF>:   QEL    13.011770507282094     
 <SCF>:   QEL    21.935751021796122     
 <SCF>:   QEL    23.026557296542581     
 <SCF>:   QEL    24.106877320753490     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  2.3124D-06     B =  4.0984D-07
     rms-error for type  2:  V =  9.5381D-07     B =  5.6512D-06
     rms-error for type  3:  V =  1.4033D-06     B =  8.4431D-06
     rms-error for type  4:  V =  8.1698D-07     B =  8.9144D-06
     rms-error for type  5:  V =  2.4505D-06     B =  9.3571D-07
     rms-error for type  6:  V =  1.5911D-06     B =  9.7825D-07
     rms-error for type  7:  V =  1.8992D-06     B =  1.7107D-06
     rms-error for type  8:  V =  2.8381D-06     B =  6.4697D-06
     iter. 166     average:  V =  2.8381D-06     B =  8.9144D-06

     execution time for last iteration        13.715 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 166 ERR 0.284E-05 0.891E-05 EF  0.69920  0.00000 D  30.288 M   0.0005  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622563     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031524     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204711     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823252      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823181       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162308       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162229        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238459        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238428        -1181.370    -0.333
   1   2p1/2 -1/2   1   6      -3.99470771        -6005.407     0.333
   1   2p3/2  1/2  -2   6      -3.96238397         1181.313     0.333
   1   2p1/2  1/2   1   2      -3.99470802         6005.463    -0.333
   1   2p3/2  3/2  -2   2      -3.96238366         3544.024     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    -355.62256345     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256325      1761355.433     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321193      -154129.788    -0.999
   2   2s1/2  1/2  -1   2     -38.13320513       154129.824     0.999
                                                      0.036    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605643       -25846.432    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605462        -8615.571    -0.333
   2   2p1/2 -1/2   1   5     -31.68905298       -45067.955     0.332
   2   2p3/2  1/2  -2   7     -31.26605281         8615.385     0.333
   2   2p1/2  1/2   1   2     -31.68905476        45068.134    -0.332
   2   2p3/2  3/2  -2   2     -31.26605099        25846.438     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050651       -21222.666    -1.000
   2   3s1/2  1/2  -1   3      -3.37048693        21222.659     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.63848491        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847850         -989.231    -0.333
   2   3p1/2 -1/2   1   5      -1.68657477        -5187.343     0.333
   2   3p3/2  1/2  -2   3      -1.63847209          988.565     0.334
   2   3p1/2  1/2   1   3      -1.68658120         5188.011    -0.333
   2   3p3/2  3/2  -2   3      -1.63846567         2966.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.029
                                      (S)             0.030
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000013

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152408     -2023733.301    -0.991
   3   1s1/2  1/2  -1   1    -392.03152376      2023733.307     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.98691253      -180157.836    -0.998
   3   2s1/2  1/2  -1   2     -42.98686832       180158.079     0.998
                                                      0.243    -0.000

   3   2p3/2 -3/2  -2   9     -35.59097099       -30276.080    -0.998
   3   2p3/2 -1/2  -2   4     -35.59095938       -10092.600    -0.333
   3   2p1/2 -1/2   1   5     -36.11124016       -53012.937     0.332
   3   2p3/2  1/2  -2   3     -35.59094777        10091.467     0.333
   3   2p1/2  1/2   1   3     -36.11125153        53014.028    -0.332
   3   2p3/2  3/2  -2   2     -35.59093616        30276.121     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93371906       -25388.707    -1.000
   3   3s1/2  1/2  -1   3      -3.93360417        25388.631     1.000
                                                     -0.076     0.000

   3   3p3/2 -3/2  -2  14      -2.01610295        -3599.390    -1.000
   3   3p3/2 -1/2  -2   4      -2.01606543        -1201.650    -0.332
   3   3p1/2 -1/2   1   5      -2.07746038        -6320.515     0.331
   3   3p3/2  1/2  -2   3      -2.01602796         1197.948     0.335
   3   3p1/2  1/2   1   3      -2.07749796         6324.235    -0.335
   3   3p3/2  3/2  -2   3      -2.01599053         3599.372     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.172
                                      (S)             0.173
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000034

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471141     -2312159.487    -0.990
   4   1s1/2  1/2  -1   1    -430.20471057      2312159.504     0.990
                                                      0.017    -0.000

   4   2s1/2 -1/2  -1   7     -48.05012656      -209108.774    -0.998
   4   2s1/2  1/2  -1   3     -48.05002332       209109.347     0.998
                                                      0.573    -0.000

   4   2p3/2 -3/2  -2   9     -40.10474176       -35186.464    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471476       -11730.095    -0.333
   4   2p1/2 -1/2   1   5     -40.73828038       -61881.854     0.331
   4   2p3/2  1/2  -2   3     -40.10468776        11727.581     0.333
   4   2p1/2  1/2   1   3     -40.73830679        61884.270    -0.332
   4   2p3/2  3/2  -2   2     -40.10466077        35186.561     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48973832       -29940.206    -1.000
   4   3s1/2  1/2  -1   3      -4.48949546        29939.960     1.000
                                                     -0.246     0.000

   4   3p3/2 -3/2  -2  14      -2.38272378        -4284.496    -1.000
   4   3p3/2 -1/2  -2   4      -2.38264489        -1431.885    -0.330
   4   3p1/2 -1/2   1   5      -2.45927538        -7558.666     0.330
   4   3p3/2  1/2  -2   3      -2.38256617         1424.461     0.336
   4   3p1/2  1/2   1   3      -2.45935446         7566.145    -0.336
   4   3p3/2  3/2  -2   3      -2.38248760         4284.441     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.343
                                      (S)             0.345
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000028

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085475      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085499       345275.142     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831619       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831633        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924747        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924751        -1182.334    -0.333
   5   2p1/2 -1/2   1   6      -4.01160063        -6010.454     0.333
   5   2p3/2  1/2  -2   6      -3.97924756         1182.342     0.333
   5   2p1/2  1/2   1   2      -4.01160059         6010.446    -0.333
   5   2p3/2  3/2  -2   2      -3.97924761         3547.015     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    -355.64714870     -1761353.787    -0.992
   6   1s1/2  1/2  -1   1    -355.64714832      1761353.789     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980869      -154128.746    -0.999
   6   2s1/2  1/2  -1   2     -38.15980749       154128.751     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244288       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244251        -8615.319    -0.333
   6   2p1/2 -1/2   1   5     -31.71543164       -45067.072     0.332
   6   2p3/2  1/2  -2   7     -31.29244214         8615.281     0.333
   6   2p1/2  1/2   1   2     -31.71543200        45067.109    -0.332
   6   2p3/2  3/2  -2   2     -31.29244177        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107234       -21256.182    -1.000
   6   3s1/2  1/2  -1   2      -3.39106839        21256.185     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730568        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730428         -991.551    -0.333
   6   3p1/2 -1/2   1   5      -1.70556351        -5200.800     0.333
   6   3p3/2  1/2  -2   2      -1.65730287          991.406     0.333
   6   3p1/2  1/2   1   2      -1.70556490         5200.944    -0.333
   6   3p3/2  3/2  -2   2      -1.65730147         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466188     -2023733.582    -0.991
   7   1s1/2  1/2  -1   1    -392.05466165      2023733.581     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059807      -180158.102    -0.998
   7   2s1/2  1/2  -1   2     -43.01061355       180158.015     0.998
                                                     -0.087     0.000

   7   2p3/2 -3/2  -2   9     -35.61458948       -30275.981    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459350       -10091.795    -0.333
   7   2p1/2 -1/2   1   5     -36.13488690       -53013.435     0.332
   7   2p3/2  1/2  -2   2     -35.61459752        10092.187     0.333
   7   2p1/2  1/2   1   2     -36.13488297        53013.058    -0.332
   7   2p3/2  3/2  -2   2     -35.61460154        30275.966     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340074       -25413.920    -1.000
   7   3s1/2  1/2  -1   3      -3.95344046        25413.950     1.000
                                                      0.030    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457606        -3605.537    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458893        -1201.212    -0.334
   7   3p1/2 -1/2   1   5      -2.09616073        -6333.492     0.334
   7   3p3/2  1/2  -2   3      -2.03460181         1202.483     0.333
   7   3p1/2  1/2   1   3      -2.09614781         6332.213    -0.332
   7   3p3/2  3/2  -2   3      -2.03461469         3605.545     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.057
                                      (S)            -0.057
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000008

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957902     -2312162.187    -0.990
   8   1s1/2  1/2  -1   1    -430.21958017      2312162.149     0.990
                                                     -0.038     0.000

   8   2s1/2 -1/2  -1   7     -48.06392729      -209110.948    -0.998
   8   2s1/2  1/2  -1   3     -48.06416043       209109.650     0.998
                                                     -1.298     0.000

   8   2p3/2 -3/2  -2   9     -40.11864253       -35186.934    -0.998
   8   2p3/2 -1/2  -2   3     -40.11870340       -11726.108    -0.333
   8   2p1/2 -1/2   1   5     -40.75236247       -61886.333     0.332
   8   2p3/2  1/2  -2   3     -40.11876427        11731.777     0.332
   8   2p1/2  1/2   1   3     -40.75230294        61880.887    -0.331
   8   2p3/2  3/2  -2   2     -40.11882516        35186.715     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50175976       -29952.939    -1.000
   8   3s1/2  1/2  -1   3      -4.50230625        29953.505     1.000
                                                      0.567    -0.000

   8   3p3/2 -3/2  -2  14      -2.39408356        -4287.914    -1.000
   8   3p3/2 -1/2  -2   4      -2.39425974        -1421.067    -0.339
   8   3p1/2 -1/2   1   5      -2.47122465        -7576.674     0.339
   8   3p3/2  1/2  -2   3      -2.39443674         1437.754     0.327
   8   3p1/2  1/2   1   3      -2.47104683         7559.859    -0.327
   8   3p3/2  3/2  -2   3      -2.39461456         4288.042     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.766
                                      (S)            -0.769
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000052


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763867
                  INT       -0.0324763867     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000057697
                  INT       -0.0000057697     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001453
                  INT        0.0000001453     RAT   1.0000000003
 IT   2  charge   DNS       -0.0240484073
                  INT       -0.0240484073     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000180825
                  INT       -0.0000180825     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000034727
                  INT       -0.0000034727     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852521
                  INT        0.0010852521     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001192981
                  INT       -0.0001192981     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000023456
                  INT        0.0000023456     RAT   1.0000000000
 IT   4  charge   DNS        0.0152245809
                  INT        0.0152245809     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001305133
                  INT       -0.0001305133     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003774
                  INT       -0.0000003774     RAT   1.0000000001
 IT   5  charge   DNS       -0.0329302672
                  INT       -0.0329302672     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000067241
                  INT       -0.0000067241     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499936745
                  INT       -0.0499936745     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000295962
                  INT       -0.0000295962     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000006556
                  INT        0.0000006556     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436158924
                  INT       -0.0436158924     RAT   1.0000000000
 IT   7  spin     DNS        0.0000017167
                  INT        0.0000017167     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000024417
                  INT       -0.0000024417     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277765403
                  INT       -0.0277765403     RAT   1.0000000000
 IT   8  spin     DNS        0.0002003897
                  INT        0.0002003897     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000123457
                  INT       -0.0000123457     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999946
 <SCF>:     TOTDOSEF    30.2881464383  TOTDOSEFX   30.2881464383

 <CHRDNS>:  TOTNOS       8.9999999946  DQ          -0.0000000054
 <CHRDNS>:  TOTDOS      30.2881464383  TOTDOSX     30.2881464383


 *******************************************************************************

 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    0.69920419


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.5605   1.5347    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0010   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0018  -0.0000  -0.00004 -0.00000    -0.06 v+c   -0.06
 E_band         1.28631192 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    2.6620   0.6619   -0.0007  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0230  -0.0003   0.00109 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5206   3.8965   -0.0235  -0.0003   0.00109 -0.00001    -0.08 v+c   -0.05
 E_band         2.21885704 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.18 s      0.17
  p    2.4758   0.7278   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0120  -0.0017   0.00040  0.00003     0.01 cor    0.17
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7903   4.9896   -0.0121  -0.0018   0.00040  0.00002    -0.17 v+c    0.00
 E_band         2.86839095 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.28 s      0.34
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0088  -0.0034  -0.00077  0.00003     0.03 cor    0.34
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0088  -0.0035  -0.00076  0.00003    -0.26 v+c    0.09
 E_band         3.50216683 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.4919   1.5392    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9189   0.3695   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0003  -0.0001   0.00003  0.00000     0.05 v+c    0.05
 E_band         1.26495719 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0084  -0.0001  -0.00038  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0088  -0.0002  -0.00039  0.00000    -0.02 v+c   -0.01
 E_band         2.16196524 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.9745   0.7830    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0151   0.0006  -0.00048 -0.00002    -0.01 cor   -0.06
  f    0.3550   0.0657   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0156   0.0006  -0.00049 -0.00002     0.02 v+c   -0.03
 E_band         2.80457162 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0002   0.0001  -0.00000 -0.00000     0.44 s     -0.77
  p    1.9595   0.8148    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0184   0.0076   0.00257 -0.00011    -0.07 cor   -0.77
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0188   0.0078   0.00256 -0.00011     0.37 v+c   -0.40
 E_band         3.45571452 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0005           -0.00002
 E_band         4.88406470 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039384732824     
 <SCF>:   QEL    21.896544797888343     
 <SCF>:   QEL    22.989640221968298     
 <SCF>:   QEL    24.068281550578508     
 <SCF>:   QEL    13.011770474226889     
 <SCF>:   QEL    21.935751045016438     
 <SCF>:   QEL    23.026557395435461     
 <SCF>:   QEL    24.106877370230499     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688   0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  1.9865D-06     B =  3.4949D-07
     rms-error for type  2:  V =  8.3962D-07     B =  5.0981D-06
     rms-error for type  3:  V =  8.3622D-07     B =  8.2520D-06
     rms-error for type  4:  V =  1.8045D-06     B =  8.4723D-06
     rms-error for type  5:  V =  2.6913D-06     B =  9.4073D-07
     rms-error for type  6:  V =  1.6792D-06     B =  1.0102D-06
     rms-error for type  7:  V =  1.1759D-06     B =  1.6229D-06
     rms-error for type  8:  V =  3.0600D-06     B =  6.7621D-06
     iter. 167     average:  V =  3.0600D-06     B =  8.4723D-06

     execution time for last iteration        13.732 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 167 ERR 0.306E-05 0.847E-05 EF  0.69920  0.00000 D  30.288 M   0.0005  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031524     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204711     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614595     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823252      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823181       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162307       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162229        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238459        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238428        -1181.370    -0.333
   1   2p1/2 -1/2   1   6      -3.99470771        -6005.407     0.333
   1   2p3/2  1/2  -2   6      -3.96238397         1181.313     0.333
   1   2p1/2  1/2   1   2      -3.99470802         6005.463    -0.333
   1   2p3/2  3/2  -2   2      -3.96238366         3544.024     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    -355.62256369     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256349      1761355.433     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321203      -154129.788    -0.999
   2   2s1/2  1/2  -1   2     -38.13320519       154129.824     0.999
                                                      0.036    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605655       -25846.432    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605472        -8615.572    -0.333
   2   2p1/2 -1/2   1   5     -31.68905308       -45067.954     0.332
   2   2p3/2  1/2  -2   7     -31.26605290         8615.385     0.333
   2   2p1/2  1/2   1   2     -31.68905487        45068.135    -0.332
   2   2p3/2  3/2  -2   2     -31.26605108        25846.438     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050657       -21222.666    -1.000
   2   3s1/2  1/2  -1   3      -3.37048687        21222.659     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.63848498        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847852         -989.234    -0.333
   2   3p1/2 -1/2   1   5      -1.68657475        -5187.341     0.333
   2   3p3/2  1/2  -2   3      -1.63847207          988.563     0.334
   2   3p1/2  1/2   1   3      -1.68658122         5188.013    -0.333
   2   3p3/2  3/2  -2   3      -1.63846561         2966.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.030
                                      (S)             0.030
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000013

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152433     -2023733.301    -0.991
   3   1s1/2  1/2  -1   1    -392.03152401      2023733.307     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.98691254      -180157.837    -0.998
   3   2s1/2  1/2  -1   2     -42.98686849       180158.079     0.998
                                                      0.242    -0.000

   3   2p3/2 -3/2  -2   9     -35.59097104       -30276.080    -0.998
   3   2p3/2 -1/2  -2   4     -35.59095947       -10092.598    -0.333
   3   2p1/2 -1/2   1   5     -36.11124029       -53012.939     0.332
   3   2p3/2  1/2  -2   3     -35.59094790        10091.469     0.333
   3   2p1/2  1/2   1   3     -36.11125162        53014.026    -0.332
   3   2p3/2  3/2  -2   2     -35.59093633        30276.121     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93371885       -25388.707    -1.000
   3   3s1/2  1/2  -1   3      -3.93360439        25388.631     1.000
                                                     -0.076     0.000

   3   3p3/2 -3/2  -2  14      -2.01610275        -3599.390    -1.000
   3   3p3/2 -1/2  -2   4      -2.01606537        -1201.643    -0.332
   3   3p1/2 -1/2   1   5      -2.07746045        -6320.522     0.331
   3   3p3/2  1/2  -2   3      -2.01602803         1197.954     0.335
   3   3p1/2  1/2   1   3      -2.07749790         6324.228    -0.335
   3   3p3/2  3/2  -2   3      -2.01599074         3599.373     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.171
                                      (S)             0.172
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000033

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471167     -2312159.487    -0.990
   4   1s1/2  1/2  -1   1    -430.20471083      2312159.504     0.990
                                                      0.017    -0.000

   4   2s1/2 -1/2  -1   7     -48.05012658      -209108.775    -0.998
   4   2s1/2  1/2  -1   3     -48.05002349       209109.347     0.998
                                                      0.572    -0.000

   4   2p3/2 -3/2  -2   9     -40.10474181       -35186.465    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471486       -11730.093    -0.333
   4   2p1/2 -1/2   1   5     -40.73828052       -61881.856     0.331
   4   2p3/2  1/2  -2   3     -40.10468790        11727.583     0.333
   4   2p1/2  1/2   1   3     -40.73830688        61884.268    -0.332
   4   2p3/2  3/2  -2   2     -40.10466094        35186.561     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48973814       -29940.206    -1.000
   4   3s1/2  1/2  -1   3      -4.48949567        29939.960     1.000
                                                     -0.245     0.000

   4   3p3/2 -3/2  -2  14      -2.38272361        -4284.496    -1.000
   4   3p3/2 -1/2  -2   4      -2.38264484        -1431.879    -0.330
   4   3p1/2 -1/2   1   5      -2.45927546        -7558.672     0.330
   4   3p3/2  1/2  -2   3      -2.38256624         1424.467     0.336
   4   3p1/2  1/2   1   3      -2.45935441         7566.139    -0.336
   4   3p3/2  3/2  -2   3      -2.38248780         4284.441     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.343
                                      (S)             0.344
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000028

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085471      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085496       345275.142     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831619       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831634        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924747        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924751        -1182.334    -0.333
   5   2p1/2 -1/2   1   6      -4.01160063        -6010.454     0.333
   5   2p3/2  1/2  -2   6      -3.97924756         1182.342     0.333
   5   2p1/2  1/2   1   2      -4.01160059         6010.446    -0.333
   5   2p3/2  3/2  -2   2      -3.97924761         3547.015     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    -355.64714867     -1761353.787    -0.992
   6   1s1/2  1/2  -1   1    -355.64714828      1761353.789     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980866      -154128.746    -0.999
   6   2s1/2  1/2  -1   2     -38.15980748       154128.751     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244285       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244248        -8615.319    -0.333
   6   2p1/2 -1/2   1   5     -31.71543161       -45067.072     0.332
   6   2p3/2  1/2  -2   7     -31.29244211         8615.281     0.333
   6   2p1/2  1/2   1   2     -31.71543198        45067.109    -0.332
   6   2p3/2  3/2  -2   2     -31.29244175        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107233       -21256.182    -1.000
   6   3s1/2  1/2  -1   2      -3.39106841        21256.185     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730567        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730428         -991.550    -0.333
   6   3p1/2 -1/2   1   5      -1.70556352        -5200.800     0.333
   6   3p3/2  1/2  -2   2      -1.65730288          991.406     0.333
   6   3p1/2  1/2   1   2      -1.70556490         5200.943    -0.333
   6   3p3/2  3/2  -2   2      -1.65730149         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466185     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466162      2023733.581     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059803      -180158.102    -0.998
   7   2s1/2  1/2  -1   2     -43.01061354       180158.015     0.998
                                                     -0.087     0.000

   7   2p3/2 -3/2  -2   9     -35.61458945       -30275.981    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459348       -10091.795    -0.333
   7   2p1/2 -1/2   1   5     -36.13488689       -53013.436     0.332
   7   2p3/2  1/2  -2   2     -35.61459751        10092.188     0.333
   7   2p1/2  1/2   1   2     -36.13488295        53013.058    -0.332
   7   2p3/2  3/2  -2   2     -35.61460154        30275.966     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340070       -25413.920    -1.000
   7   3s1/2  1/2  -1   3      -3.95344051        25413.950     1.000
                                                      0.030    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457602        -3605.537    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458892        -1201.210    -0.334
   7   3p1/2 -1/2   1   5      -2.09616074        -6333.494     0.334
   7   3p3/2  1/2  -2   3      -2.03460182         1202.485     0.333
   7   3p1/2  1/2   1   3      -2.09614779         6332.212    -0.332
   7   3p3/2  3/2  -2   3      -2.03461473         3605.545     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.057
                                      (S)            -0.058
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000008

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957913     -2312162.187    -0.990
   8   1s1/2  1/2  -1   1    -430.21958027      2312162.149     0.990
                                                     -0.038     0.000

   8   2s1/2 -1/2  -1   7     -48.06392742      -209110.948    -0.998
   8   2s1/2  1/2  -1   3     -48.06416030       209109.651     0.998
                                                     -1.297     0.000

   8   2p3/2 -3/2  -2   9     -40.11864265       -35186.934    -0.998
   8   2p3/2 -1/2  -2   3     -40.11870344       -11726.112    -0.333
   8   2p1/2 -1/2   1   5     -40.75236245       -61886.330     0.332
   8   2p3/2  1/2  -2   3     -40.11876425        11731.774     0.332
   8   2p1/2  1/2   1   3     -40.75230299        61880.890    -0.331
   8   2p3/2  3/2  -2   2     -40.11882507        35186.715     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50176007       -29952.939    -1.000
   8   3s1/2  1/2  -1   3      -4.50230595        29953.505     1.000
                                                      0.566    -0.000

   8   3p3/2 -3/2  -2  14      -2.39408385        -4287.914    -1.000
   8   3p3/2 -1/2  -2   4      -2.39425985        -1421.076    -0.339
   8   3p1/2 -1/2   1   5      -2.47122455        -7576.665     0.339
   8   3p3/2  1/2  -2   3      -2.39443665         1437.745     0.327
   8   3p1/2  1/2   1   3      -2.47104693         7559.868    -0.327
   8   3p3/2  3/2  -2   3      -2.39461428         4288.042     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.765
                                      (S)            -0.769
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000052


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763871
                  INT       -0.0324763871     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000057696
                  INT       -0.0000057696     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001453
                  INT        0.0000001453     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240484043
                  INT       -0.0240484043     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000180862
                  INT       -0.0000180862     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000034689
                  INT       -0.0000034689     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852523
                  INT        0.0010852523     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001191005
                  INT       -0.0001191005     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000023384
                  INT        0.0000023384     RAT   1.0000000000
 IT   4  charge   DNS        0.0152245797
                  INT        0.0152245797     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001303714
                  INT       -0.0001303714     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003771
                  INT       -0.0000003771     RAT   0.9999999999
 IT   5  charge   DNS       -0.0329302673
                  INT       -0.0329302673     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000067186
                  INT       -0.0000067186     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499936751
                  INT       -0.0499936751     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000295784
                  INT       -0.0000295784     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000006534
                  INT        0.0000006534     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436158959
                  INT       -0.0436158959     RAT   1.0000000000
 IT   7  spin     DNS        0.0000016886
                  INT        0.0000016886     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000024413
                  INT       -0.0000024413     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277765438
                  INT       -0.0277765438     RAT   1.0000000000
 IT   8  spin     DNS        0.0002000982
                  INT        0.0002000982     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000123330
                  INT       -0.0000123330     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000910
 <SCF>:     TOTDOSEF    30.2881453321  TOTDOSEFX   30.2881453321

 <CHRDNS>:  TOTNOS       9.0000000910  DQ           0.0000000910
 <CHRDNS>:  TOTDOS      30.2881453321  TOTDOSX     30.2881453321


 *******************************************************************************

 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    0.69920419


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.5605   1.5347    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0010   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0018  -0.0000  -0.00004 -0.00000    -0.06 v+c   -0.06
 E_band         1.28631189 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    2.6620   0.6619   -0.0007  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0230  -0.0003   0.00109 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5206   3.8965   -0.0235  -0.0003   0.00109 -0.00001    -0.08 v+c   -0.05
 E_band         2.21885699 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.18 s      0.17
  p    2.4758   0.7278   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0120  -0.0017   0.00040  0.00003     0.01 cor    0.17
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7902   4.9896   -0.0121  -0.0018   0.00040  0.00002    -0.17 v+c    0.00
 E_band         2.86839090 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.28 s      0.34
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0088  -0.0034  -0.00076  0.00003     0.03 cor    0.34
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0088  -0.0035  -0.00076  0.00003    -0.25 v+c    0.09
 E_band         3.50216689 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.4919   1.5392    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9189   0.3695   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0003  -0.0001   0.00003  0.00000     0.05 v+c    0.05
 E_band         1.26495718 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0083  -0.0001  -0.00038  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0088  -0.0002  -0.00039  0.00000    -0.02 v+c   -0.01
 E_band         2.16196526 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.9745   0.7830    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0151   0.0006  -0.00048 -0.00002    -0.01 cor   -0.06
  f    0.3550   0.0657   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0156   0.0006  -0.00049 -0.00002     0.02 v+c   -0.03
 E_band         2.80457158 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0002   0.0001  -0.00000 -0.00000     0.44 s     -0.77
  p    1.9595   0.8148    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0184   0.0076   0.00257 -0.00011    -0.07 cor   -0.77
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0188   0.0078   0.00256 -0.00011     0.37 v+c   -0.40
 E_band         3.45571452 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0005           -0.00002
 E_band         4.88406468 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039317997874     
 <SCF>:   QEL    21.896544738113878     
 <SCF>:   QEL    22.989640144979575     
 <SCF>:   QEL    24.068281692603517     
 <SCF>:   QEL    13.011770446592644     
 <SCF>:   QEL    21.935751097927980     
 <SCF>:   QEL    23.026557336963712     
 <SCF>:   QEL    24.106877411604497     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  1.3299D-06     B =  2.9065D-07
     rms-error for type  2:  V =  8.7738D-07     B =  4.4700D-06
     rms-error for type  3:  V =  8.5850D-07     B =  8.0122D-06
     rms-error for type  4:  V =  6.5629D-07     B =  7.9797D-06
     rms-error for type  5:  V =  2.6892D-06     B =  9.4506D-07
     rms-error for type  6:  V =  1.1080D-06     B =  1.0437D-06
     rms-error for type  7:  V =  1.9005D-06     B =  1.5161D-06
     rms-error for type  8:  V =  3.5296D-06     B =  7.1114D-06
     iter. 168     average:  V =  3.5296D-06     B =  8.0122D-06

     execution time for last iteration        13.724 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 168 ERR 0.353E-05 0.801E-05 EF  0.69920 -0.00000 D  30.288 M   0.0005  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031524     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204712     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614595     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823252      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823181       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162306       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162227        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238457        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238426        -1181.370    -0.333
   1   2p1/2 -1/2   1   6      -3.99470769        -6005.407     0.333
   1   2p3/2  1/2  -2   6      -3.96238396         1181.313     0.333
   1   2p1/2  1/2   1   2      -3.99470800         6005.463    -0.333
   1   2p3/2  3/2  -2   2      -3.96238365         3544.024     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    -355.62256398     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256378      1761355.433     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321217      -154129.788    -0.999
   2   2s1/2  1/2  -1   2     -38.13320527       154129.825     0.999
                                                      0.037    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605670       -25846.432    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605486        -8615.572    -0.333
   2   2p1/2 -1/2   1   5     -31.68905320       -45067.954     0.332
   2   2p3/2  1/2  -2   7     -31.26605302         8615.384     0.333
   2   2p1/2  1/2   1   2     -31.68905501        45068.136    -0.332
   2   2p3/2  3/2  -2   2     -31.26605118        25846.438     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050668       -21222.666    -1.000
   2   3s1/2  1/2  -1   3      -3.37048679        21222.659     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.63848509        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847857         -989.237    -0.333
   2   3p1/2 -1/2   1   5      -1.68657474        -5187.337     0.333
   2   3p3/2  1/2  -2   3      -1.63847205          988.559     0.334
   2   3p1/2  1/2   1   3      -1.68658127         5188.016    -0.333
   2   3p3/2  3/2  -2   3      -1.63846553         2966.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.030
                                      (S)             0.030
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000014

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152465     -2023733.301    -0.991
   3   1s1/2  1/2  -1   1    -392.03152432      2023733.308     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.98691253      -180157.838    -0.998
   3   2s1/2  1/2  -1   2     -42.98686875       180158.079     0.998
                                                      0.240    -0.000

   3   2p3/2 -3/2  -2   9     -35.59097109       -30276.080    -0.998
   3   2p3/2 -1/2  -2   4     -35.59095958       -10092.594    -0.333
   3   2p1/2 -1/2   1   5     -36.11124047       -53012.942     0.332
   3   2p3/2  1/2  -2   3     -35.59094808        10091.473     0.333
   3   2p1/2  1/2   1   3     -36.11125174        53014.023    -0.332
   3   2p3/2  3/2  -2   2     -35.59093658        30276.121     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93371853       -25388.707    -1.000
   3   3s1/2  1/2  -1   3      -3.93360474        25388.631     1.000
                                                     -0.075     0.000

   3   3p3/2 -3/2  -2  14      -2.01610243        -3599.390    -1.000
   3   3p3/2 -1/2  -2   4      -2.01606527        -1201.632    -0.332
   3   3p1/2 -1/2   1   5      -2.07746058        -6320.533     0.331
   3   3p3/2  1/2  -2   3      -2.01602816         1197.965     0.335
   3   3p1/2  1/2   1   3      -2.07749780         6324.217    -0.335
   3   3p3/2  3/2  -2   3      -2.01599109         3599.373     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.170
                                      (S)             0.171
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000033

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471198     -2312159.487    -0.990
   4   1s1/2  1/2  -1   1    -430.20471114      2312159.504     0.990
                                                      0.017    -0.000

   4   2s1/2 -1/2  -1   7     -48.05012657      -209108.776    -0.998
   4   2s1/2  1/2  -1   3     -48.05002373       209109.347     0.998
                                                      0.571    -0.000

   4   2p3/2 -3/2  -2   9     -40.10474185       -35186.465    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471496       -11730.090    -0.333
   4   2p1/2 -1/2   1   5     -40.73828070       -61881.859     0.331
   4   2p3/2  1/2  -2   3     -40.10468807        11727.586     0.333
   4   2p1/2  1/2   1   3     -40.73830699        61884.265    -0.332
   4   2p3/2  3/2  -2   2     -40.10466118        35186.561     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48973784       -29940.206    -1.000
   4   3s1/2  1/2  -1   3      -4.48949600        29939.961     1.000
                                                     -0.245     0.000

   4   3p3/2 -3/2  -2  14      -2.38272331        -4284.496    -1.000
   4   3p3/2 -1/2  -2   4      -2.38264476        -1431.869    -0.330
   4   3p1/2 -1/2   1   5      -2.45927558        -7558.682     0.330
   4   3p3/2  1/2  -2   3      -2.38256636         1424.477     0.336
   4   3p1/2  1/2   1   3      -2.45935432         7566.129    -0.336
   4   3p3/2  3/2  -2   3      -2.38248813         4284.441     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.342
                                      (S)             0.343
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000028

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085468      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085493       345275.142     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831621       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831635        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924748        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924753        -1182.334    -0.333
   5   2p1/2 -1/2   1   6      -4.01160065        -6010.454     0.333
   5   2p3/2  1/2  -2   6      -3.97924757         1182.342     0.333
   5   2p1/2  1/2   1   2      -4.01160060         6010.446    -0.333
   5   2p3/2  3/2  -2   2      -3.97924762         3547.015     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    -355.64714864     -1761353.787    -0.992
   6   1s1/2  1/2  -1   1    -355.64714825      1761353.789     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980865      -154128.746    -0.999
   6   2s1/2  1/2  -1   2     -38.15980747       154128.751     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244283       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244247        -8615.319    -0.333
   6   2p1/2 -1/2   1   5     -31.71543160       -45067.072     0.332
   6   2p3/2  1/2  -2   7     -31.29244210         8615.282     0.333
   6   2p1/2  1/2   1   2     -31.71543196        45067.108    -0.332
   6   2p3/2  3/2  -2   2     -31.29244174        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107232       -21256.182    -1.000
   6   3s1/2  1/2  -1   2      -3.39106845        21256.185     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730566        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730429         -991.550    -0.333
   6   3p1/2 -1/2   1   5      -1.70556354        -5200.801     0.333
   6   3p3/2  1/2  -2   2      -1.65730291          991.407     0.333
   6   3p1/2  1/2   1   2      -1.70556491         5200.943    -0.333
   6   3p3/2  3/2  -2   2      -1.65730153         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466185     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466161      2023733.581     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059801      -180158.102    -0.998
   7   2s1/2  1/2  -1   2     -43.01061357       180158.015     0.998
                                                     -0.087     0.000

   7   2p3/2 -3/2  -2   9     -35.61458944       -30275.981    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459348       -10091.794    -0.333
   7   2p1/2 -1/2   1   5     -36.13488690       -53013.436     0.332
   7   2p3/2  1/2  -2   2     -35.61459752        10092.188     0.333
   7   2p1/2  1/2   1   2     -36.13488294        53013.057    -0.332
   7   2p3/2  3/2  -2   2     -35.61460156        30275.966     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340065       -25413.920    -1.000
   7   3s1/2  1/2  -1   3      -3.95344058        25413.950     1.000
                                                      0.030    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457598        -3605.537    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458891        -1201.208    -0.334
   7   3p1/2 -1/2   1   5      -2.09616078        -6333.496     0.334
   7   3p3/2  1/2  -2   3      -2.03460186         1202.487     0.333
   7   3p1/2  1/2   1   3      -2.09614779         6332.210    -0.332
   7   3p3/2  3/2  -2   3      -2.03461481         3605.545     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.057
                                      (S)            -0.058
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000008

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957930     -2312162.187    -0.990
   8   1s1/2  1/2  -1   1    -430.21958043      2312162.149     0.990
                                                     -0.038     0.000

   8   2s1/2 -1/2  -1   7     -48.06392767      -209110.947    -0.998
   8   2s1/2  1/2  -1   3     -48.06416011       209109.653     0.998
                                                     -1.294     0.000

   8   2p3/2 -3/2  -2   9     -40.11864287       -35186.934    -0.998
   8   2p3/2 -1/2  -2   3     -40.11870355       -11726.117    -0.333
   8   2p1/2 -1/2   1   5     -40.75236245       -61886.325     0.332
   8   2p3/2  1/2  -2   3     -40.11876424        11731.768     0.332
   8   2p1/2  1/2   1   3     -40.75230310        61880.896    -0.331
   8   2p3/2  3/2  -2   2     -40.11882494        35186.715     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50176059       -29952.940    -1.000
   8   3s1/2  1/2  -1   3      -4.50230547        29953.504     1.000
                                                      0.564    -0.000

   8   3p3/2 -3/2  -2  14      -2.39408435        -4287.914    -1.000
   8   3p3/2 -1/2  -2   4      -2.39426003        -1421.091    -0.339
   8   3p1/2 -1/2   1   5      -2.47122441        -7576.650     0.339
   8   3p3/2  1/2  -2   3      -2.39443651         1437.729     0.327
   8   3p1/2  1/2   1   3      -2.47104711         7559.883    -0.327
   8   3p3/2  3/2  -2   3      -2.39461382         4288.042     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.764
                                      (S)            -0.768
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000052


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763876
                  INT       -0.0324763876     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000057684
                  INT       -0.0000057684     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001453
                  INT        0.0000001453     RAT   1.0000000001
 IT   2  charge   DNS       -0.0240483947
                  INT       -0.0240483947     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000180888
                  INT       -0.0000180888     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000034624
                  INT       -0.0000034624     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852535
                  INT        0.0010852535     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001187766
                  INT       -0.0001187766     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000023268
                  INT        0.0000023268     RAT   1.0000000000
 IT   4  charge   DNS        0.0152245744
                  INT        0.0152245744     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001301316
                  INT       -0.0001301316     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003765
                  INT       -0.0000003765     RAT   0.9999999999
 IT   5  charge   DNS       -0.0329302674
                  INT       -0.0329302674     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000067089
                  INT       -0.0000067089     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499936757
                  INT       -0.0499936757     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000295461
                  INT       -0.0000295461     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000006500
                  INT        0.0000006500     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436158969
                  INT       -0.0436158969     RAT   1.0000000000
 IT   7  spin     DNS        0.0000016451
                  INT        0.0000016451     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000024403
                  INT       -0.0000024403     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277765479
                  INT       -0.0277765479     RAT   1.0000000000
 IT   8  spin     DNS        0.0001996180
                  INT        0.0001996180     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000123117
                  INT       -0.0000123117     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002878
 <SCF>:     TOTDOSEF    30.2881439000  TOTDOSEFX   30.2881439000

 <CHRDNS>:  TOTNOS       9.0000002878  DQ           0.0000002878
 <CHRDNS>:  TOTDOS      30.2881439000  TOTDOSX     30.2881439000


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000029 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69920418


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.5605   1.5347    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0010   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0018  -0.0000  -0.00004 -0.00000    -0.06 v+c   -0.06
 E_band         1.28631184 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    2.6620   0.6619   -0.0007  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0229  -0.0003   0.00109 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5206   3.8965   -0.0234  -0.0003   0.00109 -0.00001    -0.08 v+c   -0.05
 E_band         2.21885696 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.18 s      0.17
  p    2.4758   0.7278   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0120  -0.0017   0.00040  0.00002     0.01 cor    0.17
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7902   4.9896   -0.0121  -0.0018   0.00040  0.00002    -0.17 v+c    0.00
 E_band         2.86839084 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.28 s      0.34
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0088  -0.0034  -0.00076  0.00003     0.03 cor    0.34
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0088  -0.0035  -0.00076  0.00003    -0.25 v+c    0.09
 E_band         3.50216680 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.4919   1.5392    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9189   0.3695   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0003  -0.0001   0.00003  0.00000     0.05 v+c    0.05
 E_band         1.26495715 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0083  -0.0001  -0.00038  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0087  -0.0002  -0.00039  0.00000    -0.02 v+c   -0.01
 E_band         2.16196528 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.9745   0.7830    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0151   0.0006  -0.00048 -0.00002    -0.01 cor   -0.06
  f    0.3550   0.0657   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0155   0.0006  -0.00049 -0.00002     0.02 v+c   -0.03
 E_band         2.80457161 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0002   0.0001  -0.00000 -0.00000     0.44 s     -0.77
  p    1.9595   0.8148    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0184   0.0076   0.00256 -0.00011    -0.07 cor   -0.76
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0187   0.0078   0.00256 -0.00011     0.37 v+c   -0.40
 E_band         3.45571451 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0005           -0.00002
 E_band         4.88406463 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039206634856     
 <SCF>:   QEL    21.896544727115376     
 <SCF>:   QEL    22.989640115108028     
 <SCF>:   QEL    24.068281625753730     
 <SCF>:   QEL    13.011770416875239     
 <SCF>:   QEL    21.935751174114309     
 <SCF>:   QEL    23.026557458057265     
 <SCF>:   QEL    24.106877451198404     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  7.2098D-07     B =  2.3150D-07
     rms-error for type  2:  V =  5.3172D-07     B =  3.5460D-06
     rms-error for type  3:  V =  5.5819D-07     B =  7.6150D-06
     rms-error for type  4:  V =  5.2973D-07     B =  7.2737D-06
     rms-error for type  5:  V =  3.2154D-06     B =  9.4775D-07
     rms-error for type  6:  V =  7.5964D-07     B =  1.0853D-06
     rms-error for type  7:  V =  1.0807D-06     B =  1.3470D-06
     rms-error for type  8:  V =  3.2857D-06     B =  7.6478D-06
     iter. 169     average:  V =  3.2857D-06     B =  7.6478D-06

     execution time for last iteration        13.726 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 169 ERR 0.329E-05 0.765E-05 EF  0.69920 -0.00000 D  30.288 M   0.0005  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031525     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204712     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823250      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823179       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162304       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162226        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238455        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238425        -1181.369    -0.333
   1   2p1/2 -1/2   1   6      -3.99470768        -6005.407     0.333
   1   2p3/2  1/2  -2   6      -3.96238394         1181.313     0.333
   1   2p1/2  1/2   1   2      -3.99470799         6005.463    -0.333
   1   2p3/2  3/2  -2   2      -3.96238364         3544.024     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    -355.62256431     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256411      1761355.433     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321235      -154129.788    -0.999
   2   2s1/2  1/2  -1   2     -38.13320536       154129.825     0.999
                                                      0.037    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605690       -25846.432    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605503        -8615.574    -0.333
   2   2p1/2 -1/2   1   5     -31.68905335       -45067.953     0.332
   2   2p3/2  1/2  -2   7     -31.26605317         8615.383     0.333
   2   2p1/2  1/2   1   2     -31.68905518        45068.137    -0.332
   2   2p3/2  3/2  -2   2     -31.26605130        25846.438     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050685       -21222.667    -1.000
   2   3s1/2  1/2  -1   3      -3.37048667        21222.659     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.63848526        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847864         -989.242    -0.333
   2   3p1/2 -1/2   1   5      -1.68657471        -5187.332     0.333
   2   3p3/2  1/2  -2   3      -1.63847203          988.555     0.334
   2   3p1/2  1/2   1   3      -1.68658134         5188.021    -0.333
   2   3p3/2  3/2  -2   3      -1.63846541         2966.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.030
                                      (S)             0.031
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000014

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152500     -2023733.302    -0.991
   3   1s1/2  1/2  -1   1    -392.03152467      2023733.308     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.98691247      -180157.840    -0.998
   3   2s1/2  1/2  -1   2     -42.98686911       180158.078     0.998
                                                      0.238    -0.000

   3   2p3/2 -3/2  -2   9     -35.59097110       -30276.080    -0.998
   3   2p3/2 -1/2  -2   4     -35.59095970       -10092.589    -0.333
   3   2p1/2 -1/2   1   5     -36.11124070       -53012.948     0.332
   3   2p3/2  1/2  -2   3     -35.59094831        10091.478     0.333
   3   2p1/2  1/2   1   3     -36.11125186        53014.018    -0.332
   3   2p3/2  3/2  -2   2     -35.59093692        30276.121     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93371802       -25388.706    -1.000
   3   3s1/2  1/2  -1   3      -3.93360531        25388.632     1.000
                                                     -0.074     0.000

   3   3p3/2 -3/2  -2  14      -2.01610193        -3599.390    -1.000
   3   3p3/2 -1/2  -2   4      -2.01606513        -1201.615    -0.332
   3   3p1/2 -1/2   1   5      -2.07746078        -6320.551     0.331
   3   3p3/2  1/2  -2   3      -2.01602837         1197.983     0.335
   3   3p1/2  1/2   1   3      -2.07749765         6324.200    -0.335
   3   3p3/2  3/2  -2   3      -2.01599165         3599.373     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:  0.00000033

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471233     -2312159.487    -0.990
   4   1s1/2  1/2  -1   1    -430.20471149      2312159.505     0.990
                                                      0.017    -0.000

   4   2s1/2 -1/2  -1   7     -48.05012649      -209108.778    -0.998
   4   2s1/2  1/2  -1   3     -48.05002409       209109.346     0.998
                                                      0.569    -0.000

   4   2p3/2 -3/2  -2   9     -40.10474185       -35186.465    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471507       -11730.085    -0.333
   4   2p1/2 -1/2   1   5     -40.73828092       -61881.864     0.331
   4   2p3/2  1/2  -2   3     -40.10468829        11727.591     0.333
   4   2p1/2  1/2   1   3     -40.73830711        61884.261    -0.332
   4   2p3/2  3/2  -2   2     -40.10466152        35186.561     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48973734       -29940.206    -1.000
   4   3s1/2  1/2  -1   3      -4.48949656        29939.961     1.000
                                                     -0.244     0.000

   4   3p3/2 -3/2  -2  14      -2.38272281        -4284.496    -1.000
   4   3p3/2 -1/2  -2   4      -2.38264461        -1431.852    -0.330
   4   3p1/2 -1/2   1   5      -2.45927578        -7558.699     0.330
   4   3p3/2  1/2  -2   3      -2.38256657         1424.493     0.336
   4   3p1/2  1/2   1   3      -2.45935417         7566.113    -0.336
   4   3p3/2  3/2  -2   3      -2.38248868         4284.441     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.340
                                      (S)             0.341
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000028

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085469      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085494       345275.142     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831626       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831641        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924753        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924758        -1182.334    -0.333
   5   2p1/2 -1/2   1   6      -4.01160070        -6010.454     0.333
   5   2p3/2  1/2  -2   6      -3.97924762         1182.342     0.333
   5   2p1/2  1/2   1   2      -4.01160065         6010.446    -0.333
   5   2p3/2  3/2  -2   2      -3.97924767         3547.015     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    -355.64714864     -1761353.787    -0.992
   6   1s1/2  1/2  -1   1    -355.64714825      1761353.789     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980865      -154128.746    -0.999
   6   2s1/2  1/2  -1   2     -38.15980749       154128.751     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244284       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244248        -8615.319    -0.333
   6   2p1/2 -1/2   1   5     -31.71543162       -45067.072     0.332
   6   2p3/2  1/2  -2   7     -31.29244212         8615.282     0.333
   6   2p1/2  1/2   1   2     -31.71543197        45067.108    -0.332
   6   2p3/2  3/2  -2   2     -31.29244176        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107232       -21256.182    -1.000
   6   3s1/2  1/2  -1   2      -3.39106851        21256.185     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730566        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730431         -991.549    -0.333
   6   3p1/2 -1/2   1   5      -1.70556358        -5200.802     0.333
   6   3p3/2  1/2  -2   2      -1.65730295          991.408     0.333
   6   3p1/2  1/2   1   2      -1.70556493         5200.942    -0.333
   6   3p3/2  3/2  -2   2      -1.65730159         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466186     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466162      2023733.581     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059799      -180158.102    -0.998
   7   2s1/2  1/2  -1   2     -43.01061362       180158.015     0.998
                                                     -0.087     0.000

   7   2p3/2 -3/2  -2   9     -35.61458943       -30275.981    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459349       -10091.793    -0.333
   7   2p1/2 -1/2   1   5     -36.13488692       -53013.437     0.332
   7   2p3/2  1/2  -2   2     -35.61459754        10092.189     0.333
   7   2p1/2  1/2   1   2     -36.13488295        53013.057    -0.332
   7   2p3/2  3/2  -2   2     -35.61460160        30275.966     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340059       -25413.920    -1.000
   7   3s1/2  1/2  -1   3      -3.95344070        25413.950     1.000
                                                      0.030    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457592        -3605.537    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458891        -1201.206    -0.334
   7   3p1/2 -1/2   1   5      -2.09616083        -6333.499     0.334
   7   3p3/2  1/2  -2   3      -2.03460191         1202.490     0.333
   7   3p1/2  1/2   1   3      -2.09614779         6332.207    -0.332
   7   3p3/2  3/2  -2   3      -2.03461492         3605.545     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.058
                                      (S)            -0.058
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000008

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957955     -2312162.187    -0.990
   8   1s1/2  1/2  -1   1    -430.21958067      2312162.149     0.990
                                                     -0.038     0.000

   8   2s1/2 -1/2  -1   7     -48.06392812      -209110.945    -0.998
   8   2s1/2  1/2  -1   3     -48.06415982       209109.655     0.998
                                                     -1.290     0.000

   8   2p3/2 -3/2  -2   9     -40.11864326       -35186.934    -0.998
   8   2p3/2 -1/2  -2   3     -40.11870374       -11726.126    -0.333
   8   2p1/2 -1/2   1   5     -40.75236245       -61886.317     0.332
   8   2p3/2  1/2  -2   3     -40.11876424        11731.759     0.332
   8   2p1/2  1/2   1   3     -40.75230329        61880.904    -0.331
   8   2p3/2  3/2  -2   2     -40.11882475        35186.716     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50176147       -29952.941    -1.000
   8   3s1/2  1/2  -1   3      -4.50230465        29953.503     1.000
                                                      0.562    -0.000

   8   3p3/2 -3/2  -2  14      -2.39408520        -4287.915    -1.000
   8   3p3/2 -1/2  -2   4      -2.39426034        -1421.116    -0.339
   8   3p1/2 -1/2   1   5      -2.47122416        -7576.624     0.339
   8   3p3/2  1/2  -2   3      -2.39443627         1437.703     0.327
   8   3p1/2  1/2   1   3      -2.47104741         7559.910    -0.327
   8   3p3/2  3/2  -2   3      -2.39461303         4288.042     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.762
                                      (S)            -0.765
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000052


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763877
                  INT       -0.0324763877     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000057645
                  INT       -0.0000057645     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001451
                  INT        0.0000001451     RAT   1.0000000002
 IT   2  charge   DNS       -0.0240483826
                  INT       -0.0240483826     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000180862
                  INT       -0.0000180862     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000034515
                  INT       -0.0000034515     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852588
                  INT        0.0010852588     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001182379
                  INT       -0.0001182379     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000023081
                  INT        0.0000023081     RAT   1.0000000000
 IT   4  charge   DNS        0.0152245721
                  INT        0.0152245721     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001297190
                  INT       -0.0001297190     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003757
                  INT       -0.0000003757     RAT   1.0000000001
 IT   5  charge   DNS       -0.0329302673
                  INT       -0.0329302673     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000066917
                  INT       -0.0000066917     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499936751
                  INT       -0.0499936751     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000294866
                  INT       -0.0000294866     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000006445
                  INT        0.0000006445     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436158989
                  INT       -0.0436158989     RAT   1.0000000000
 IT   7  spin     DNS        0.0000015777
                  INT        0.0000015777     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000024381
                  INT       -0.0000024381     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277765565
                  INT       -0.0277765565     RAT   1.0000000000
 IT   8  spin     DNS        0.0001988148
                  INT        0.0001988148     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000122749
                  INT       -0.0000122749     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000005042
 <SCF>:     TOTDOSEF    30.2881425006  TOTDOSEFX   30.2881425006

 <CHRDNS>:  TOTNOS       9.0000005042  DQ           0.0000005042
 <CHRDNS>:  TOTDOS      30.2881425006  TOTDOSX     30.2881425006


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000050 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.69920416


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.5605   1.5347    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0010   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0018  -0.0000  -0.00004 -0.00000    -0.06 v+c   -0.06
 E_band         1.28631176 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    2.6620   0.6619   -0.0007  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0229  -0.0003   0.00108 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5206   3.8965   -0.0234  -0.0003   0.00108 -0.00001    -0.08 v+c   -0.05
 E_band         2.21885691 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.18 s      0.17
  p    2.4758   0.7278   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0120  -0.0017   0.00040  0.00002     0.01 cor    0.17
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7902   4.9896   -0.0121  -0.0018   0.00040  0.00002    -0.17 v+c    0.00
 E_band         2.86839081 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.28 s      0.34
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0087  -0.0034  -0.00076  0.00003     0.03 cor    0.34
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0087  -0.0035  -0.00076  0.00003    -0.25 v+c    0.09
 E_band         3.50216671 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.4919   1.5392    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9189   0.3695   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0002  -0.0001   0.00003  0.00000     0.04 v+c    0.05
 E_band         1.26495711 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0083  -0.0001  -0.00038  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0087  -0.0002  -0.00038  0.00000    -0.02 v+c   -0.01
 E_band         2.16196531 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.9745   0.7830    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0150   0.0006  -0.00048 -0.00002    -0.01 cor   -0.06
  f    0.3550   0.0657   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0155   0.0006  -0.00049 -0.00002     0.02 v+c   -0.03
 E_band         2.80457159 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0002   0.0001  -0.00000 -0.00000     0.44 s     -0.77
  p    1.9595   0.8148    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0183   0.0076   0.00255 -0.00011    -0.07 cor   -0.76
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0187   0.0077   0.00255 -0.00011     0.37 v+c   -0.40
 E_band         3.45571440 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0005           -0.00002
 E_band         4.88406454 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039055539272     
 <SCF>:   QEL    21.896544743454999     
 <SCF>:   QEL    22.989640180767474     
 <SCF>:   QEL    24.068281611098879     
 <SCF>:   QEL    13.011770444622865     
 <SCF>:   QEL    21.935751305025761     
 <SCF>:   QEL    23.026557524164588     
 <SCF>:   QEL    24.106877357835796     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00715   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00715   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00715   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00715  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00715  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  1.3053D-06     B =  2.2732D-07
     rms-error for type  2:  V =  7.5798D-07     B =  2.1984D-06
     rms-error for type  3:  V =  1.0936D-06     B =  6.9529D-06
     rms-error for type  4:  V =  4.7401D-07     B =  6.2822D-06
     rms-error for type  5:  V =  2.6376D-06     B =  9.4396D-07
     rms-error for type  6:  V =  5.0864D-07     B =  1.1314D-06
     rms-error for type  7:  V =  7.2259D-07     B =  1.0914D-06
     rms-error for type  8:  V =  1.5136D-06     B =  8.4602D-06
     iter. 170     average:  V =  2.6376D-06     B =  8.4602D-06

     execution time for last iteration        13.722 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 170 ERR 0.264E-05 0.846E-05 EF  0.69920 -0.00000 D  30.288 M   0.0005  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031525     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204712     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614595     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823251      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823181       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162304       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162227        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238456        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238425        -1181.369    -0.333
   1   2p1/2 -1/2   1   6      -3.99470769        -6005.407     0.333
   1   2p3/2  1/2  -2   6      -3.96238395         1181.313     0.333
   1   2p1/2  1/2   1   2      -3.99470799         6005.463    -0.333
   1   2p3/2  3/2  -2   2      -3.96238365         3544.024     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    -355.62256456     -1761355.433    -0.992
   2   1s1/2  1/2  -1   1    -355.62256436      1761355.433     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321247      -154129.788    -0.999
   2   2s1/2  1/2  -1   2     -38.13320541       154129.826     0.999
                                                      0.038    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605703       -25846.432    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605515        -8615.575    -0.333
   2   2p1/2 -1/2   1   5     -31.68905345       -45067.952     0.332
   2   2p3/2  1/2  -2   7     -31.26605327         8615.382     0.333
   2   2p1/2  1/2   1   2     -31.68905529        45068.138    -0.332
   2   2p3/2  3/2  -2   2     -31.26605138        25846.438     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050695       -21222.667    -1.000
   2   3s1/2  1/2  -1   3      -3.37048658        21222.659     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.63848536        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847867         -989.245    -0.333
   2   3p1/2 -1/2   1   5      -1.68657468        -5187.329     0.333
   2   3p3/2  1/2  -2   3      -1.63847200          988.551     0.334
   2   3p1/2  1/2   1   3      -1.68658138         5188.025    -0.333
   2   3p3/2  3/2  -2   3      -1.63846532         2966.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.031
                                      (S)             0.031
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000014

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152527     -2023733.302    -0.991
   3   1s1/2  1/2  -1   1    -392.03152494      2023733.308     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.98691242      -180157.841    -0.998
   3   2s1/2  1/2  -1   2     -42.98686935       180158.077     0.998
                                                      0.237    -0.000

   3   2p3/2 -3/2  -2   9     -35.59097110       -30276.081    -0.998
   3   2p3/2 -1/2  -2   4     -35.59095978       -10092.585    -0.333
   3   2p1/2 -1/2   1   5     -36.11124086       -53012.951     0.332
   3   2p3/2  1/2  -2   3     -35.59094846        10091.482     0.333
   3   2p1/2  1/2   1   3     -36.11125194        53014.014    -0.332
   3   2p3/2  3/2  -2   2     -35.59093715        30276.121     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93371765       -25388.706    -1.000
   3   3s1/2  1/2  -1   3      -3.93360568        25388.632     1.000
                                                     -0.074     0.000

   3   3p3/2 -3/2  -2  14      -2.01610157        -3599.390    -1.000
   3   3p3/2 -1/2  -2   4      -2.01606501        -1201.602    -0.332
   3   3p1/2 -1/2   1   5      -2.07746090        -6320.563     0.331
   3   3p3/2  1/2  -2   3      -2.01602849         1197.995     0.335
   3   3p1/2  1/2   1   3      -2.07749753         6324.188    -0.335
   3   3p3/2  3/2  -2   3      -2.01599201         3599.373     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.168
                                      (S)             0.169
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000033

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471259     -2312159.488    -0.990
   4   1s1/2  1/2  -1   1    -430.20471175      2312159.505     0.990
                                                      0.017    -0.000

   4   2s1/2 -1/2  -1   7     -48.05012643      -209108.779    -0.998
   4   2s1/2  1/2  -1   3     -48.05002433       209109.346     0.998
                                                      0.567    -0.000

   4   2p3/2 -3/2  -2   9     -40.10474184       -35186.465    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471514       -11730.081    -0.333
   4   2p1/2 -1/2   1   5     -40.73828106       -61881.868     0.331
   4   2p3/2  1/2  -2   3     -40.10468844        11727.595     0.333
   4   2p1/2  1/2   1   3     -40.73830718        61884.257    -0.332
   4   2p3/2  3/2  -2   2     -40.10466174        35186.561     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48973697       -29940.205    -1.000
   4   3s1/2  1/2  -1   3      -4.48949693        29939.961     1.000
                                                     -0.244     0.000

   4   3p3/2 -3/2  -2  14      -2.38272245        -4284.496    -1.000
   4   3p3/2 -1/2  -2   4      -2.38264449        -1431.841    -0.330
   4   3p1/2 -1/2   1   5      -2.45927590        -7558.710     0.330
   4   3p3/2  1/2  -2   3      -2.38256669         1424.504     0.336
   4   3p1/2  1/2   1   3      -2.45935405         7566.102    -0.336
   4   3p3/2  3/2  -2   3      -2.38248904         4284.441     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.339
                                      (S)             0.340
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000028

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085467      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085492       345275.142     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831629       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831643        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924755        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924760        -1182.334    -0.333
   5   2p1/2 -1/2   1   6      -4.01160072        -6010.454     0.333
   5   2p3/2  1/2  -2   6      -3.97924765         1182.342     0.333
   5   2p1/2  1/2   1   2      -4.01160067         6010.446    -0.333
   5   2p3/2  3/2  -2   2      -3.97924769         3547.015     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    -355.64714858     -1761353.787    -0.992
   6   1s1/2  1/2  -1   1    -355.64714819      1761353.789     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980859      -154128.746    -0.999
   6   2s1/2  1/2  -1   2     -38.15980745       154128.751     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244278       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244243        -8615.318    -0.333
   6   2p1/2 -1/2   1   5     -31.71543157       -45067.072     0.332
   6   2p3/2  1/2  -2   7     -31.29244207         8615.282     0.333
   6   2p1/2  1/2   1   2     -31.71543192        45067.108    -0.332
   6   2p3/2  3/2  -2   2     -31.29244172        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107229       -21256.182    -1.000
   6   3s1/2  1/2  -1   2      -3.39106853        21256.185     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730563        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730429         -991.548    -0.333
   6   3p1/2 -1/2   1   5      -1.70556358        -5200.803     0.333
   6   3p3/2  1/2  -2   2      -1.65730295          991.409     0.333
   6   3p1/2  1/2   1   2      -1.70556492         5200.941    -0.333
   6   3p3/2  3/2  -2   2      -1.65730161         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466182     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466158      2023733.580     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059794      -180158.102    -0.998
   7   2s1/2  1/2  -1   2     -43.01061361       180158.014     0.998
                                                     -0.088     0.000

   7   2p3/2 -3/2  -2   9     -35.61458938       -30275.981    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459345       -10091.793    -0.333
   7   2p1/2 -1/2   1   5     -36.13488690       -53013.438     0.332
   7   2p3/2  1/2  -2   2     -35.61459752        10092.190     0.333
   7   2p1/2  1/2   1   2     -36.13488292        53013.056    -0.332
   7   2p3/2  3/2  -2   2     -35.61460159        30275.966     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340053       -25413.920    -1.000
   7   3s1/2  1/2  -1   3      -3.95344075        25413.950     1.000
                                                      0.030    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457586        -3605.537    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458889        -1201.204    -0.334
   7   3p1/2 -1/2   1   5      -2.09616085        -6333.500     0.334
   7   3p3/2  1/2  -2   3      -2.03460193         1202.491     0.333
   7   3p1/2  1/2   1   3      -2.09614777         6332.205    -0.332
   7   3p3/2  3/2  -2   3      -2.03461497         3605.545     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.058
                                      (S)            -0.058
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000008

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957966     -2312162.187    -0.990
   8   1s1/2  1/2  -1   1    -430.21958078      2312162.150     0.990
                                                     -0.038     0.000

   8   2s1/2 -1/2  -1   7     -48.06392837      -209110.944    -0.998
   8   2s1/2  1/2  -1   3     -48.06415956       209109.657     0.998
                                                     -1.287     0.000

   8   2p3/2 -3/2  -2   9     -40.11864347       -35186.933    -0.998
   8   2p3/2 -1/2  -2   3     -40.11870382       -11726.132    -0.333
   8   2p1/2 -1/2   1   5     -40.75236239       -61886.311     0.332
   8   2p3/2  1/2  -2   3     -40.11876418        11731.753     0.332
   8   2p1/2  1/2   1   3     -40.75230337        61880.911    -0.331
   8   2p3/2  3/2  -2   2     -40.11882456        35186.716     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50176206       -29952.941    -1.000
   8   3s1/2  1/2  -1   3      -4.50230406        29953.502     1.000
                                                      0.561    -0.000

   8   3p3/2 -3/2  -2  14      -2.39408577        -4287.915    -1.000
   8   3p3/2 -1/2  -2   4      -2.39426053        -1421.134    -0.339
   8   3p1/2 -1/2   1   5      -2.47122396        -7576.606     0.339
   8   3p3/2  1/2  -2   3      -2.39443609         1437.685     0.327
   8   3p1/2  1/2   1   3      -2.47104760         7559.929    -0.327
   8   3p3/2  3/2  -2   3      -2.39461246         4288.042     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.761
                                      (S)            -0.764
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000051


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763839
                  INT       -0.0324763839     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000057617
                  INT       -0.0000057617     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001450
                  INT        0.0000001450     RAT   0.9999999999
 IT   2  charge   DNS       -0.0240484049
                  INT       -0.0240484049     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000180840
                  INT       -0.0000180840     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000034440
                  INT       -0.0000034440     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852502
                  INT        0.0010852502     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001178667
                  INT       -0.0001178667     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000022953
                  INT        0.0000022953     RAT   1.0000000000
 IT   4  charge   DNS        0.0152245823
                  INT        0.0152245823     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001294342
                  INT       -0.0001294342     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003752
                  INT       -0.0000003752     RAT   0.9999999998
 IT   5  charge   DNS       -0.0329302657
                  INT       -0.0329302657     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000066798
                  INT       -0.0000066798     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499936706
                  INT       -0.0499936706     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000294454
                  INT       -0.0000294454     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000006407
                  INT        0.0000006407     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436158871
                  INT       -0.0436158871     RAT   1.0000000000
 IT   7  spin     DNS        0.0000015313
                  INT        0.0000015313     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000024365
                  INT       -0.0000024365     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277765420
                  INT       -0.0277765420     RAT   1.0000000000
 IT   8  spin     DNS        0.0001982608
                  INT        0.0001982608     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000122495
                  INT       -0.0000122495     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999432
 <SCF>:     TOTDOSEF    30.2881492370  TOTDOSEFX   30.2881492370

 <CHRDNS>:  TOTNOS       8.9999999432  DQ          -0.0000000568
 <CHRDNS>:  TOTDOS      30.2881492370  TOTDOSX     30.2881492370


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000006 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69920416


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.5605   1.5347    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0010   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0017  -0.0000  -0.00004 -0.00000    -0.06 v+c   -0.06
 E_band         1.28631176 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    2.6620   0.6619   -0.0007  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0228  -0.0003   0.00108 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5206   3.8965   -0.0233  -0.0003   0.00108 -0.00001    -0.08 v+c   -0.05
 E_band         2.21885691 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.18 s      0.17
  p    2.4758   0.7278   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0120  -0.0017   0.00040  0.00002     0.01 cor    0.17
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7903   4.9896   -0.0121  -0.0018   0.00040  0.00002    -0.17 v+c    0.00
 E_band         2.86839078 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.28 s      0.34
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0087  -0.0034  -0.00075  0.00003     0.03 cor    0.34
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0087  -0.0035  -0.00075  0.00003    -0.25 v+c    0.09
 E_band         3.50216668 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.4919   1.5392    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9189   0.3695   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0002  -0.0001   0.00003  0.00000     0.04 v+c    0.05
 E_band         1.26495713 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0082  -0.0001  -0.00037  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0086  -0.0002  -0.00038  0.00000    -0.02 v+c   -0.01
 E_band         2.16196531 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.9745   0.7830    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0150   0.0006  -0.00048 -0.00002    -0.01 cor   -0.06
  f    0.3550   0.0657   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0154   0.0006  -0.00049 -0.00002     0.02 v+c   -0.03
 E_band         2.80457165 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0002   0.0001  -0.00000 -0.00000     0.44 s     -0.76
  p    1.9595   0.8148    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0183   0.0076   0.00255 -0.00011    -0.07 cor   -0.76
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0186   0.0077   0.00254 -0.00011     0.36 v+c   -0.40
 E_band         3.45571443 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0005           -0.00002
 E_band         4.88406456 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039046557539     
 <SCF>:   QEL    21.896544738944229     
 <SCF>:   QEL    22.989640124502408     
 <SCF>:   QEL    24.068281547884968     
 <SCF>:   QEL    13.011770507282982     
 <SCF>:   QEL    21.935751293003410     
 <SCF>:   QEL    23.026557606482847     
 <SCF>:   QEL    24.106877399897868     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00715   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00715   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00715   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00715  -0.00501
       8   721  24  24.10688   0.10688   0.00000    2   0.00715  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  1.0580D-06     B =  2.7230D-07
     rms-error for type  2:  V =  8.6076D-07     B =  1.2635D-06
     rms-error for type  3:  V =  6.0744D-07     B =  6.5121D-06
     rms-error for type  4:  V =  3.1820D-07     B =  5.6000D-06
     rms-error for type  5:  V =  1.7954D-06     B =  9.4865D-07
     rms-error for type  6:  V =  2.6705D-07     B =  1.1775D-06
     rms-error for type  7:  V =  2.8376D-07     B =  9.5983D-07
     rms-error for type  8:  V =  1.7516D-06     B =  9.0639D-06
     iter. 171     average:  V =  1.7954D-06     B =  9.0639D-06

     execution time for last iteration        13.721 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 171 ERR 0.180E-05 0.906E-05 EF  0.69920  0.00000 D  30.288 M   0.0005  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031525     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204712     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614595     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823251      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823181       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162306       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162228        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238457        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238427        -1181.369    -0.333
   1   2p1/2 -1/2   1   6      -3.99470770        -6005.407     0.333
   1   2p3/2  1/2  -2   6      -3.96238396         1181.313     0.333
   1   2p1/2  1/2   1   2      -3.99470801         6005.463    -0.333
   1   2p3/2  3/2  -2   2      -3.96238366         3544.024     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    -355.62256447     -1761355.433    -0.992
   2   1s1/2  1/2  -1   1    -355.62256426      1761355.433     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321245      -154129.788    -0.999
   2   2s1/2  1/2  -1   2     -38.13320537       154129.826     0.999
                                                      0.038    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605699       -25846.432    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605511        -8615.575    -0.333
   2   2p1/2 -1/2   1   5     -31.68905341       -45067.952     0.332
   2   2p3/2  1/2  -2   7     -31.26605322         8615.382     0.333
   2   2p1/2  1/2   1   2     -31.68905526        45068.138    -0.332
   2   2p3/2  3/2  -2   2     -31.26605134        25846.438     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050698       -21222.667    -1.000
   2   3s1/2  1/2  -1   3      -3.37048655        21222.659     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.63848538        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847868         -989.246    -0.333
   2   3p1/2 -1/2   1   5      -1.68657467        -5187.328     0.333
   2   3p3/2  1/2  -2   3      -1.63847198          988.550     0.334
   2   3p1/2  1/2   1   3      -1.68658138         5188.026    -0.333
   2   3p3/2  3/2  -2   3      -1.63846529         2966.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.031
                                      (S)             0.031
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000014

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152516     -2023733.302    -0.991
   3   1s1/2  1/2  -1   1    -392.03152483      2023733.308     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.98691231      -180157.841    -0.998
   3   2s1/2  1/2  -1   2     -42.98686938       180158.077     0.998
                                                      0.236    -0.000

   3   2p3/2 -3/2  -2   9     -35.59097099       -30276.081    -0.998
   3   2p3/2 -1/2  -2   4     -35.59095971       -10092.584    -0.333
   3   2p1/2 -1/2   1   5     -36.11124083       -53012.953     0.332
   3   2p3/2  1/2  -2   3     -35.59094843        10091.484     0.333
   3   2p1/2  1/2   1   3     -36.11125187        53014.013    -0.332
   3   2p3/2  3/2  -2   2     -35.59093716        30276.121     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93371745       -25388.706    -1.000
   3   3s1/2  1/2  -1   3      -3.93360587        25388.632     1.000
                                                     -0.074     0.000

   3   3p3/2 -3/2  -2  14      -2.01610138        -3599.390    -1.000
   3   3p3/2 -1/2  -2   4      -2.01606494        -1201.596    -0.332
   3   3p1/2 -1/2   1   5      -2.07746096        -6320.569     0.331
   3   3p3/2  1/2  -2   3      -2.01602855         1198.001     0.335
   3   3p1/2  1/2   1   3      -2.07749747         6324.182    -0.335
   3   3p3/2  3/2  -2   3      -2.01599220         3599.373     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.167
                                      (S)             0.168
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000033

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471250     -2312159.488    -0.990
   4   1s1/2  1/2  -1   1    -430.20471166      2312159.505     0.990
                                                      0.017    -0.000

   4   2s1/2 -1/2  -1   7     -48.05012630      -209108.779    -0.998
   4   2s1/2  1/2  -1   3     -48.05002439       209109.345     0.998
                                                      0.566    -0.000

   4   2p3/2 -3/2  -2   9     -40.10474172       -35186.465    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471507       -11730.079    -0.333
   4   2p1/2 -1/2   1   5     -40.73828105       -61881.870     0.331
   4   2p3/2  1/2  -2   3     -40.10468842        11727.597     0.333
   4   2p1/2  1/2   1   3     -40.73830711        61884.255    -0.332
   4   2p3/2  3/2  -2   2     -40.10466178        35186.561     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48973675       -29940.205    -1.000
   4   3s1/2  1/2  -1   3      -4.48949716        29939.962     1.000
                                                     -0.244     0.000

   4   3p3/2 -3/2  -2  14      -2.38272223        -4284.496    -1.000
   4   3p3/2 -1/2  -2   4      -2.38264442        -1431.834    -0.330
   4   3p1/2 -1/2   1   5      -2.45927597        -7558.718     0.330
   4   3p3/2  1/2  -2   3      -2.38256676         1424.511     0.336
   4   3p1/2  1/2   1   3      -2.45935398         7566.095    -0.336
   4   3p3/2  3/2  -2   3      -2.38248927         4284.441     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.338
                                      (S)             0.339
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000028

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085472      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085497       345275.142     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831632       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831646        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924759        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924763        -1182.334    -0.333
   5   2p1/2 -1/2   1   6      -4.01160075        -6010.454     0.333
   5   2p3/2  1/2  -2   6      -3.97924768         1182.342     0.333
   5   2p1/2  1/2   1   2      -4.01160071         6010.446    -0.333
   5   2p3/2  3/2  -2   2      -3.97924772         3547.015     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    -355.64714861     -1761353.787    -0.992
   6   1s1/2  1/2  -1   1    -355.64714821      1761353.789     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980860      -154128.746    -0.999
   6   2s1/2  1/2  -1   2     -38.15980747       154128.751     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244280       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244244        -8615.318    -0.333
   6   2p1/2 -1/2   1   5     -31.71543158       -45067.072     0.332
   6   2p3/2  1/2  -2   7     -31.29244209         8615.282     0.333
   6   2p1/2  1/2   1   2     -31.71543194        45067.108    -0.332
   6   2p3/2  3/2  -2   2     -31.29244173        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107228       -21256.182    -1.000
   6   3s1/2  1/2  -1   2      -3.39106853        21256.185     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730563        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730429         -991.548    -0.333
   6   3p1/2 -1/2   1   5      -1.70556358        -5200.803     0.333
   6   3p3/2  1/2  -2   2      -1.65730295          991.409     0.333
   6   3p1/2  1/2   1   2      -1.70556492         5200.941    -0.333
   6   3p3/2  3/2  -2   2      -1.65730161         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466183     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466159      2023733.580     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059794      -180158.102    -0.998
   7   2s1/2  1/2  -1   2     -43.01061362       180158.014     0.998
                                                     -0.088     0.000

   7   2p3/2 -3/2  -2   9     -35.61458939       -30275.981    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459346       -10091.793    -0.333
   7   2p1/2 -1/2   1   5     -36.13488690       -53013.438     0.332
   7   2p3/2  1/2  -2   2     -35.61459753        10092.190     0.333
   7   2p1/2  1/2   1   2     -36.13488292        53013.056    -0.332
   7   2p3/2  3/2  -2   2     -35.61460160        30275.966     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340052       -25413.920    -1.000
   7   3s1/2  1/2  -1   3      -3.95344076        25413.950     1.000
                                                      0.030    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457584        -3605.537    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458888        -1201.203    -0.334
   7   3p1/2 -1/2   1   5      -2.09616085        -6333.501     0.334
   7   3p3/2  1/2  -2   3      -2.03460193         1202.492     0.333
   7   3p1/2  1/2   1   3      -2.09614776         6332.205    -0.332
   7   3p3/2  3/2  -2   3      -2.03461498         3605.545     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.058
                                      (S)            -0.058
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000008

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957967     -2312162.187    -0.990
   8   1s1/2  1/2  -1   1    -430.21958079      2312162.150     0.990
                                                     -0.038     0.000

   8   2s1/2 -1/2  -1   7     -48.06392857      -209110.943    -0.998
   8   2s1/2  1/2  -1   3     -48.06415941       209109.658     0.998
                                                     -1.285     0.000

   8   2p3/2 -3/2  -2   9     -40.11864362       -35186.933    -0.998
   8   2p3/2 -1/2  -2   3     -40.11870388       -11726.136    -0.333
   8   2p1/2 -1/2   1   5     -40.75236237       -61886.307     0.332
   8   2p3/2  1/2  -2   3     -40.11876416        11731.749     0.332
   8   2p1/2  1/2   1   3     -40.75230343        61880.914    -0.331
   8   2p3/2  3/2  -2   2     -40.11882445        35186.716     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50176246       -29952.942    -1.000
   8   3s1/2  1/2  -1   3      -4.50230367        29953.502     1.000
                                                      0.560    -0.000

   8   3p3/2 -3/2  -2  14      -2.39408616        -4287.915    -1.000
   8   3p3/2 -1/2  -2   4      -2.39426066        -1421.145    -0.339
   8   3p1/2 -1/2   1   5      -2.47122383        -7576.595     0.339
   8   3p3/2  1/2  -2   3      -2.39443596         1437.672     0.327
   8   3p1/2  1/2   1   3      -2.47104773         7559.941    -0.327
   8   3p3/2  3/2  -2   3      -2.39461208         4288.042     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.760
                                      (S)            -0.763
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000051


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763846
                  INT       -0.0324763846     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000057568
                  INT       -0.0000057568     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001449
                  INT        0.0000001449     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240484030
                  INT       -0.0240484030     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000180707
                  INT       -0.0000180707     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000034391
                  INT       -0.0000034391     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852524
                  INT        0.0010852524     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001176424
                  INT       -0.0001176424     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000022885
                  INT        0.0000022885     RAT   1.0000000000
 IT   4  charge   DNS        0.0152245844
                  INT        0.0152245844     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001292377
                  INT       -0.0001292377     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003749
                  INT       -0.0000003749     RAT   0.9999999999
 IT   5  charge   DNS       -0.0329302662
                  INT       -0.0329302662     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000066707
                  INT       -0.0000066707     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499936711
                  INT       -0.0499936711     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000294102
                  INT       -0.0000294102     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000006387
                  INT        0.0000006387     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436158895
                  INT       -0.0436158895     RAT   1.0000000000
 IT   7  spin     DNS        0.0000015117
                  INT        0.0000015117     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000024344
                  INT       -0.0000024344     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277765475
                  INT       -0.0277765475     RAT   1.0000000000
 IT   8  spin     DNS        0.0001979173
                  INT        0.0001979173     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000122320
                  INT       -0.0000122320     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999768
 <SCF>:     TOTDOSEF    30.2881487385  TOTDOSEFX   30.2881487385

 <CHRDNS>:  TOTNOS       8.9999999768  DQ          -0.0000000232
 <CHRDNS>:  TOTDOS      30.2881487385  TOTDOSX     30.2881487385


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000002 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69920416


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.5605   1.5347    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0010   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0017  -0.0000  -0.00004 -0.00000    -0.06 v+c   -0.06
 E_band         1.28631178 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    2.6620   0.6619   -0.0007  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0228  -0.0003   0.00108 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5206   3.8965   -0.0233  -0.0003   0.00108 -0.00001    -0.08 v+c   -0.05
 E_band         2.21885692 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.18 s      0.17
  p    2.4758   0.7278   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0120  -0.0017   0.00040  0.00002     0.01 cor    0.17
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7903   4.9896   -0.0121  -0.0018   0.00040  0.00002    -0.17 v+c    0.00
 E_band         2.86839080 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.28 s      0.34
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0086  -0.0034  -0.00075  0.00003     0.03 cor    0.34
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0086  -0.0035  -0.00075  0.00003    -0.25 v+c    0.09
 E_band         3.50216674 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.4919   1.5392    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9189   0.3695   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0002  -0.0001   0.00003  0.00000     0.04 v+c    0.05
 E_band         1.26495715 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0082  -0.0001  -0.00037  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0086  -0.0002  -0.00038  0.00000    -0.02 v+c   -0.01
 E_band         2.16196529 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.9745   0.7830    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0149   0.0006  -0.00048 -0.00002    -0.01 cor   -0.06
  f    0.3550   0.0657   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0154   0.0006  -0.00049 -0.00002     0.02 v+c   -0.03
 E_band         2.80457161 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0002   0.0001  -0.00000 -0.00000     0.44 s     -0.76
  p    1.9595   0.8148    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0182   0.0076   0.00254 -0.00011    -0.07 cor   -0.76
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0186   0.0077   0.00254 -0.00011     0.36 v+c   -0.40
 E_band         3.45571437 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0005           -0.00002
 E_band         4.88406455 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039095412282     
 <SCF>:   QEL    21.896544743723965     
 <SCF>:   QEL    22.989640147452924     
 <SCF>:   QEL    24.068281621957912     
 <SCF>:   QEL    13.011770607359438     
 <SCF>:   QEL    21.935751273985396     
 <SCF>:   QEL    23.026557540130362     
 <SCF>:   QEL    24.106877284532295     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00715   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00715   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00715   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656  -0.00000    2   0.00715  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00715  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  8.3480D-07     B =  2.8875D-07
     rms-error for type  2:  V =  4.0104D-07     B =  1.0115D-06
     rms-error for type  3:  V =  3.6504D-07     B =  6.2448D-06
     rms-error for type  4:  V =  2.1995D-07     B =  5.4570D-06
     rms-error for type  5:  V =  2.8402D-07     B =  9.2734D-07
     rms-error for type  6:  V =  3.0090D-07     B =  1.1491D-06
     rms-error for type  7:  V =  4.1095D-07     B =  8.6925D-07
     rms-error for type  8:  V =  6.7653D-07     B =  9.1724D-06
     iter. 172     average:  V =  8.3480D-07     B =  9.1724D-06

     execution time for last iteration        13.721 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 172 ERR 0.835E-06 0.917E-05 EF  0.69920  0.00000 D  30.288 M   0.0005  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031525     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204712     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614595     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823251      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823181       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162307       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162229        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238458        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238428        -1181.369    -0.333
   1   2p1/2 -1/2   1   6      -3.99470771        -6005.407     0.333
   1   2p3/2  1/2  -2   6      -3.96238398         1181.313     0.333
   1   2p1/2  1/2   1   2      -3.99470802         6005.463    -0.333
   1   2p3/2  3/2  -2   2      -3.96238367         3544.024     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    -355.62256453     -1761355.433    -0.992
   2   1s1/2  1/2  -1   1    -355.62256433      1761355.433     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321250      -154129.788    -0.999
   2   2s1/2  1/2  -1   2     -38.13320537       154129.826     0.999
                                                      0.038    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605705       -25846.432    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605515        -8615.576    -0.333
   2   2p1/2 -1/2   1   5     -31.68905343       -45067.951     0.332
   2   2p3/2  1/2  -2   7     -31.26605324         8615.381     0.333
   2   2p1/2  1/2   1   2     -31.68905529        45068.139    -0.332
   2   2p3/2  3/2  -2   2     -31.26605134        25846.438     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050706       -21222.667    -1.000
   2   3s1/2  1/2  -1   3      -3.37048646        21222.659     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.63848547        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847871         -989.249    -0.333
   2   3p1/2 -1/2   1   5      -1.68657465        -5187.325     0.333
   2   3p3/2  1/2  -2   3      -1.63847196          988.547     0.334
   2   3p1/2  1/2   1   3      -1.68658141         5188.029    -0.333
   2   3p3/2  3/2  -2   3      -1.63846520         2966.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.031
                                      (S)             0.031
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000014

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152523     -2023733.302    -0.991
   3   1s1/2  1/2  -1   1    -392.03152490      2023733.308     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.98691217      -180157.842    -0.998
   3   2s1/2  1/2  -1   2     -42.98686956       180158.076     0.998
                                                      0.234    -0.000

   3   2p3/2 -3/2  -2   9     -35.59097090       -30276.081    -0.998
   3   2p3/2 -1/2  -2   4     -35.59095970       -10092.580    -0.333
   3   2p1/2 -1/2   1   5     -36.11124090       -53012.957     0.332
   3   2p3/2  1/2  -2   3     -35.59094850        10091.488     0.333
   3   2p1/2  1/2   1   3     -36.11125186        53014.009    -0.332
   3   2p3/2  3/2  -2   2     -35.59093731        30276.120     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93371704       -25388.706    -1.000
   3   3s1/2  1/2  -1   3      -3.93360629        25388.633     1.000
                                                     -0.073     0.000

   3   3p3/2 -3/2  -2  14      -2.01610098        -3599.390    -1.000
   3   3p3/2 -1/2  -2   4      -2.01606481        -1201.583    -0.332
   3   3p1/2 -1/2   1   5      -2.07746110        -6320.582     0.331
   3   3p3/2  1/2  -2   3      -2.01602868         1198.014     0.335
   3   3p1/2  1/2   1   3      -2.07749733         6324.168    -0.335
   3   3p3/2  3/2  -2   3      -2.01599260         3599.373     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.166
                                      (S)             0.167
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000032

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471257     -2312159.488    -0.990
   4   1s1/2  1/2  -1   1    -430.20471173      2312159.505     0.990
                                                      0.017    -0.000

   4   2s1/2 -1/2  -1   7     -48.05012614      -209108.780    -0.998
   4   2s1/2  1/2  -1   3     -48.05002460       209109.344     0.998
                                                      0.564    -0.000

   4   2p3/2 -3/2  -2   9     -40.10474161       -35186.466    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471506       -11730.074    -0.333
   4   2p1/2 -1/2   1   5     -40.73828113       -61881.875     0.331
   4   2p3/2  1/2  -2   3     -40.10468850        11727.602     0.333
   4   2p1/2  1/2   1   3     -40.73830709        61884.251    -0.332
   4   2p3/2  3/2  -2   2     -40.10466195        35186.561     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48973630       -29940.205    -1.000
   4   3s1/2  1/2  -1   3      -4.48949761        29939.962     1.000
                                                     -0.243     0.000

   4   3p3/2 -3/2  -2  14      -2.38272180        -4284.496    -1.000
   4   3p3/2 -1/2  -2   4      -2.38264428        -1431.820    -0.331
   4   3p1/2 -1/2   1   5      -2.45927612        -7558.732     0.330
   4   3p3/2  1/2  -2   3      -2.38256692         1424.525     0.336
   4   3p1/2  1/2   1   3      -2.45935383         7566.081    -0.336
   4   3p3/2  3/2  -2   3      -2.38248971         4284.441     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.337
                                      (S)             0.338
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000028

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085474      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085499       345275.142     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831635       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831649        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924762        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924767        -1182.334    -0.333
   5   2p1/2 -1/2   1   6      -4.01160078        -6010.454     0.333
   5   2p3/2  1/2  -2   6      -3.97924771         1182.342     0.333
   5   2p1/2  1/2   1   2      -4.01160074         6010.446    -0.333
   5   2p3/2  3/2  -2   2      -3.97924775         3547.015     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    -355.64714860     -1761353.787    -0.992
   6   1s1/2  1/2  -1   1    -355.64714821      1761353.789     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980859      -154128.746    -0.999
   6   2s1/2  1/2  -1   2     -38.15980746       154128.751     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244278       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244243        -8615.318    -0.333
   6   2p1/2 -1/2   1   5     -31.71543158       -45067.072     0.332
   6   2p3/2  1/2  -2   7     -31.29244208         8615.282     0.333
   6   2p1/2  1/2   1   2     -31.71543192        45067.108    -0.332
   6   2p3/2  3/2  -2   2     -31.29244173        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107227       -21256.182    -1.000
   6   3s1/2  1/2  -1   2      -3.39106854        21256.185     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730561        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730428         -991.547    -0.333
   6   3p1/2 -1/2   1   5      -1.70556359        -5200.804     0.333
   6   3p3/2  1/2  -2   2      -1.65730295          991.409     0.333
   6   3p1/2  1/2   1   2      -1.70556491         5200.940    -0.333
   6   3p3/2  3/2  -2   2      -1.65730162         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466182     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466158      2023733.580     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059792      -180158.102    -0.998
   7   2s1/2  1/2  -1   2     -43.01061363       180158.014     0.998
                                                     -0.088     0.000

   7   2p3/2 -3/2  -2   9     -35.61458937       -30275.981    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459345       -10091.792    -0.333
   7   2p1/2 -1/2   1   5     -36.13488690       -53013.438     0.332
   7   2p3/2  1/2  -2   2     -35.61459752        10092.190     0.333
   7   2p1/2  1/2   1   2     -36.13488291        53013.056    -0.332
   7   2p3/2  3/2  -2   2     -35.61460160        30275.966     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340048       -25413.920    -1.000
   7   3s1/2  1/2  -1   3      -3.95344080        25413.950     1.000
                                                      0.031    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457580        -3605.537    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458887        -1201.202    -0.334
   7   3p1/2 -1/2   1   5      -2.09616087        -6333.502     0.334
   7   3p3/2  1/2  -2   3      -2.03460194         1202.493     0.333
   7   3p1/2  1/2   1   3      -2.09614775         6332.203    -0.332
   7   3p3/2  3/2  -2   3      -2.03461502         3605.545     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.058
                                      (S)            -0.058
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000008

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957976     -2312162.187    -0.990
   8   1s1/2  1/2  -1   1    -430.21958087      2312162.150     0.990
                                                     -0.037     0.000

   8   2s1/2 -1/2  -1   7     -48.06392891      -209110.941    -0.998
   8   2s1/2  1/2  -1   3     -48.06415911       209109.659     0.998
                                                     -1.282     0.000

   8   2p3/2 -3/2  -2   9     -40.11864390       -35186.933    -0.998
   8   2p3/2 -1/2  -2   3     -40.11870400       -11726.144    -0.333
   8   2p1/2 -1/2   1   5     -40.75236232       -61886.299     0.332
   8   2p3/2  1/2  -2   3     -40.11876410        11731.741     0.332
   8   2p1/2  1/2   1   3     -40.75230354        61880.922    -0.331
   8   2p3/2  3/2  -2   2     -40.11882422        35186.716     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50176321       -29952.943    -1.000
   8   3s1/2  1/2  -1   3      -4.50230293        29953.501     1.000
                                                      0.558    -0.000

   8   3p3/2 -3/2  -2  14      -2.39408689        -4287.915    -1.000
   8   3p3/2 -1/2  -2   4      -2.39426091        -1421.168    -0.339
   8   3p1/2 -1/2   1   5      -2.47122359        -7576.572     0.339
   8   3p3/2  1/2  -2   3      -2.39443573         1437.649     0.327
   8   3p1/2  1/2   1   3      -2.47104797         7559.964    -0.327
   8   3p3/2  3/2  -2   3      -2.39461135         4288.041     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.758
                                      (S)            -0.761
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000051


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763853
                  INT       -0.0324763853     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000057500
                  INT       -0.0000057500     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001447
                  INT        0.0000001447     RAT   1.0000000001
 IT   2  charge   DNS       -0.0240484007
                  INT       -0.0240484007     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000180555
                  INT       -0.0000180555     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000034296
                  INT       -0.0000034296     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852526
                  INT        0.0010852526     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001171954
                  INT       -0.0001171954     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000022741
                  INT        0.0000022741     RAT   1.0000000000
 IT   4  charge   DNS        0.0152245845
                  INT        0.0152245845     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001288687
                  INT       -0.0001288687     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003743
                  INT       -0.0000003743     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329302666
                  INT       -0.0329302666     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000066544
                  INT       -0.0000066544     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499936718
                  INT       -0.0499936718     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000293497
                  INT       -0.0000293497     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000006345
                  INT        0.0000006345     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436158905
                  INT       -0.0436158905     RAT   1.0000000000
 IT   7  spin     DNS        0.0000014647
                  INT        0.0000014647     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000024312
                  INT       -0.0000024312     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277765520
                  INT       -0.0277765520     RAT   1.0000000000
 IT   8  spin     DNS        0.0001972405
                  INT        0.0001972405     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000121991
                  INT       -0.0000121991     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000164
 <SCF>:     TOTDOSEF    30.2881484922  TOTDOSEFX   30.2881484922

 <CHRDNS>:  TOTNOS       9.0000000164  DQ           0.0000000164
 <CHRDNS>:  TOTDOS      30.2881484922  TOTDOSX     30.2881484922


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000002 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69920416


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.5605   1.5347    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0010   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0017  -0.0000  -0.00004 -0.00000    -0.06 v+c   -0.06
 E_band         1.28631178 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    2.6620   0.6619   -0.0007  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0227  -0.0003   0.00108 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5206   3.8965   -0.0232  -0.0003   0.00107 -0.00001    -0.08 v+c   -0.05
 E_band         2.21885691 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.18 s      0.17
  p    2.4758   0.7278   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0120  -0.0017   0.00040  0.00002     0.01 cor    0.17
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7903   4.9896   -0.0121  -0.0017   0.00040  0.00002    -0.16 v+c    0.00
 E_band         2.86839078 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.28 s      0.34
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0086  -0.0033  -0.00075  0.00003     0.02 cor    0.34
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0086  -0.0034  -0.00075  0.00003    -0.25 v+c    0.09
 E_band         3.50216674 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.4919   1.5392    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9189   0.3695   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0002  -0.0001   0.00003  0.00000     0.04 v+c    0.05
 E_band         1.26495717 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0082  -0.0001  -0.00037  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0086  -0.0002  -0.00038  0.00000    -0.02 v+c   -0.01
 E_band         2.16196529 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.9745   0.7830    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0149   0.0006  -0.00048 -0.00002    -0.01 cor   -0.06
  f    0.3550   0.0657   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0153   0.0006  -0.00049 -0.00002     0.02 v+c   -0.03
 E_band         2.80457161 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0002   0.0001  -0.00000 -0.00000     0.44 s     -0.76
  p    1.9595   0.8148    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0182   0.0075   0.00254 -0.00011    -0.07 cor   -0.76
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0185   0.0077   0.00253 -0.00011     0.36 v+c   -0.39
 E_band         3.45571435 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0005           -0.00002
 E_band         4.88406454 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039110576303     
 <SCF>:   QEL    21.896544727379229     
 <SCF>:   QEL    22.989640123146540     
 <SCF>:   QEL    24.068281631549116     
 <SCF>:   QEL    13.011770681158294     
 <SCF>:   QEL    21.935751266077364     
 <SCF>:   QEL    23.026557563467097     
 <SCF>:   QEL    24.106877235564014     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00715   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00715   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00715   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00715  -0.00501
       8   721  24  24.10688   0.10688   0.00000    2   0.00715  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  7.5772D-07     B =  3.4320D-07
     rms-error for type  2:  V =  2.0305D-07     B =  2.2539D-07
     rms-error for type  3:  V =  1.8231D-07     B =  5.7214D-06
     rms-error for type  4:  V =  2.2488D-07     B =  4.9233D-06
     rms-error for type  5:  V =  1.5783D-06     B =  9.1090D-07
     rms-error for type  6:  V =  3.2912D-07     B =  1.1526D-06
     rms-error for type  7:  V =  2.6559D-07     B =  7.6331D-07
     rms-error for type  8:  V =  1.4471D-07     B =  9.6514D-06
     iter. 173     average:  V =  1.5783D-06     B =  9.6514D-06

     execution time for last iteration        13.728 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 173 ERR 0.158E-05 0.965E-05 EF  0.69920 -0.00000 D  30.288 M   0.0005  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031525     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204712     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614595     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823250      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823180       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162307       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162230        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238458        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238428        -1181.369    -0.333
   1   2p1/2 -1/2   1   6      -3.99470771        -6005.407     0.333
   1   2p3/2  1/2  -2   6      -3.96238398         1181.313     0.333
   1   2p1/2  1/2   1   2      -3.99470802         6005.463    -0.333
   1   2p3/2  3/2  -2   2      -3.96238367         3544.024     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    -355.62256446     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256426      1761355.433     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321247      -154129.788    -0.999
   2   2s1/2  1/2  -1   2     -38.13320534       154129.826     0.999
                                                      0.038    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605701       -25846.432    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605511        -8615.575    -0.333
   2   2p1/2 -1/2   1   5     -31.68905340       -45067.951     0.332
   2   2p3/2  1/2  -2   7     -31.26605321         8615.381     0.333
   2   2p1/2  1/2   1   2     -31.68905526        45068.139    -0.332
   2   2p3/2  3/2  -2   2     -31.26605132        25846.438     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050705       -21222.667    -1.000
   2   3s1/2  1/2  -1   3      -3.37048647        21222.659     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.63848546        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847871         -989.249    -0.333
   2   3p1/2 -1/2   1   5      -1.68657465        -5187.325     0.333
   2   3p3/2  1/2  -2   3      -1.63847196          988.547     0.334
   2   3p1/2  1/2   1   3      -1.68658141         5188.028    -0.333
   2   3p3/2  3/2  -2   3      -1.63846521         2966.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.031
                                      (S)             0.031
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000014

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152515     -2023733.302    -0.991
   3   1s1/2  1/2  -1   1    -392.03152482      2023733.308     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.98691214      -180157.842    -0.998
   3   2s1/2  1/2  -1   2     -42.98686953       180158.076     0.998
                                                      0.234    -0.000

   3   2p3/2 -3/2  -2   9     -35.59097086       -30276.081    -0.998
   3   2p3/2 -1/2  -2   4     -35.59095966       -10092.579    -0.333
   3   2p1/2 -1/2   1   5     -36.11124086       -53012.957     0.332
   3   2p3/2  1/2  -2   3     -35.59094847        10091.488     0.333
   3   2p1/2  1/2   1   3     -36.11125182        53014.009    -0.332
   3   2p3/2  3/2  -2   2     -35.59093728        30276.120     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93371703       -25388.706    -1.000
   3   3s1/2  1/2  -1   3      -3.93360630        25388.633     1.000
                                                     -0.073     0.000

   3   3p3/2 -3/2  -2  14      -2.01610097        -3599.390    -1.000
   3   3p3/2 -1/2  -2   4      -2.01606481        -1201.583    -0.332
   3   3p1/2 -1/2   1   5      -2.07746110        -6320.583     0.331
   3   3p3/2  1/2  -2   3      -2.01602869         1198.014     0.335
   3   3p1/2  1/2   1   3      -2.07749733         6324.168    -0.335
   3   3p3/2  3/2  -2   3      -2.01599261         3599.373     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.166
                                      (S)             0.167
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000032

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471249     -2312159.488    -0.990
   4   1s1/2  1/2  -1   1    -430.20471166      2312159.505     0.990
                                                      0.017    -0.000

   4   2s1/2 -1/2  -1   7     -48.05012609      -209108.780    -0.998
   4   2s1/2  1/2  -1   3     -48.05002459       209109.344     0.998
                                                      0.564    -0.000

   4   2p3/2 -3/2  -2   9     -40.10474156       -35186.466    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471502       -11730.074    -0.333
   4   2p1/2 -1/2   1   5     -40.73828110       -61881.875     0.331
   4   2p3/2  1/2  -2   3     -40.10468848        11727.602     0.333
   4   2p1/2  1/2   1   3     -40.73830706        61884.250    -0.332
   4   2p3/2  3/2  -2   2     -40.10466193        35186.561     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48973627       -29940.205    -1.000
   4   3s1/2  1/2  -1   3      -4.48949765        29939.962     1.000
                                                     -0.243     0.000

   4   3p3/2 -3/2  -2  14      -2.38272176        -4284.496    -1.000
   4   3p3/2 -1/2  -2   4      -2.38264427        -1431.819    -0.331
   4   3p1/2 -1/2   1   5      -2.45927613        -7558.733     0.330
   4   3p3/2  1/2  -2   3      -2.38256693         1424.526     0.336
   4   3p1/2  1/2   1   3      -2.45935382         7566.080    -0.336
   4   3p3/2  3/2  -2   3      -2.38248974         4284.441     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.336
                                      (S)             0.338
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000028

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085475      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085499       345275.142     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831635       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831649        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924761        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924766        -1182.334    -0.333
   5   2p1/2 -1/2   1   6      -4.01160078        -6010.454     0.333
   5   2p3/2  1/2  -2   6      -3.97924770         1182.342     0.333
   5   2p1/2  1/2   1   2      -4.01160073         6010.446    -0.333
   5   2p3/2  3/2  -2   2      -3.97924775         3547.015     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    -355.64714862     -1761353.787    -0.992
   6   1s1/2  1/2  -1   1    -355.64714822      1761353.789     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980860      -154128.746    -0.999
   6   2s1/2  1/2  -1   2     -38.15980747       154128.751     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244280       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244244        -8615.318    -0.333
   6   2p1/2 -1/2   1   5     -31.71543159       -45067.072     0.332
   6   2p3/2  1/2  -2   7     -31.29244209         8615.282     0.333
   6   2p1/2  1/2   1   2     -31.71543194        45067.108    -0.332
   6   2p3/2  3/2  -2   2     -31.29244174        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107227       -21256.182    -1.000
   6   3s1/2  1/2  -1   2      -3.39106854        21256.185     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730562        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730428         -991.547    -0.333
   6   3p1/2 -1/2   1   5      -1.70556359        -5200.803     0.333
   6   3p3/2  1/2  -2   2      -1.65730295          991.409     0.333
   6   3p1/2  1/2   1   2      -1.70556491         5200.940    -0.333
   6   3p3/2  3/2  -2   2      -1.65730162         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466184     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466159      2023733.580     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059793      -180158.102    -0.998
   7   2s1/2  1/2  -1   2     -43.01061363       180158.014     0.998
                                                     -0.088     0.000

   7   2p3/2 -3/2  -2   9     -35.61458938       -30275.981    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459346       -10091.793    -0.333
   7   2p1/2 -1/2   1   5     -36.13488691       -53013.438     0.332
   7   2p3/2  1/2  -2   2     -35.61459753        10092.190     0.333
   7   2p1/2  1/2   1   2     -36.13488292        53013.056    -0.332
   7   2p3/2  3/2  -2   2     -35.61460161        30275.966     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340049       -25413.920    -1.000
   7   3s1/2  1/2  -1   3      -3.95344079        25413.950     1.000
                                                      0.031    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457581        -3605.537    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458888        -1201.202    -0.334
   7   3p1/2 -1/2   1   5      -2.09616086        -6333.502     0.334
   7   3p3/2  1/2  -2   3      -2.03460194         1202.493     0.333
   7   3p1/2  1/2   1   3      -2.09614775         6332.204    -0.332
   7   3p3/2  3/2  -2   3      -2.03461501         3605.545     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.058
                                      (S)            -0.058
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000008

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957973     -2312162.187    -0.990
   8   1s1/2  1/2  -1   1    -430.21958085      2312162.150     0.990
                                                     -0.037     0.000

   8   2s1/2 -1/2  -1   7     -48.06392895      -209110.941    -0.998
   8   2s1/2  1/2  -1   3     -48.06415908       209109.660     0.998
                                                     -1.281     0.000

   8   2p3/2 -3/2  -2   9     -40.11864393       -35186.933    -0.998
   8   2p3/2 -1/2  -2   3     -40.11870401       -11726.145    -0.333
   8   2p1/2 -1/2   1   5     -40.75236231       -61886.299     0.332
   8   2p3/2  1/2  -2   3     -40.11876410        11731.740     0.332
   8   2p1/2  1/2   1   3     -40.75230355        61880.923    -0.331
   8   2p3/2  3/2  -2   2     -40.11882420        35186.716     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50176329       -29952.943    -1.000
   8   3s1/2  1/2  -1   3      -4.50230285        29953.501     1.000
                                                      0.558    -0.000

   8   3p3/2 -3/2  -2  14      -2.39408696        -4287.915    -1.000
   8   3p3/2 -1/2  -2   4      -2.39426094        -1421.170    -0.339
   8   3p1/2 -1/2   1   5      -2.47122357        -7576.570     0.339
   8   3p3/2  1/2  -2   3      -2.39443571         1437.647     0.327
   8   3p1/2  1/2   1   3      -2.47104799         7559.967    -0.327
   8   3p3/2  3/2  -2   3      -2.39461128         4288.041     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.757
                                      (S)            -0.761
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000051


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763854
                  INT       -0.0324763854     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000057479
                  INT       -0.0000057479     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001447
                  INT        0.0000001447     RAT   0.9999999998
 IT   2  charge   DNS       -0.0240484004
                  INT       -0.0240484004     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000180487
                  INT       -0.0000180487     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000034287
                  INT       -0.0000034287     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852529
                  INT        0.0010852529     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001171626
                  INT       -0.0001171626     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000022735
                  INT        0.0000022735     RAT   1.0000000000
 IT   4  charge   DNS        0.0152245847
                  INT        0.0152245847     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001288299
                  INT       -0.0001288299     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003743
                  INT       -0.0000003743     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329302665
                  INT       -0.0329302665     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000066523
                  INT       -0.0000066523     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499936719
                  INT       -0.0499936719     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000293403
                  INT       -0.0000293403     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000006344
                  INT        0.0000006344     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436158909
                  INT       -0.0436158909     RAT   1.0000000000
 IT   7  spin     DNS        0.0000014652
                  INT        0.0000014652     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000024304
                  INT       -0.0000024304     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277765526
                  INT       -0.0277765526     RAT   1.0000000000
 IT   8  spin     DNS        0.0001971863
                  INT        0.0001971863     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000121956
                  INT       -0.0000121956     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000208
 <SCF>:     TOTDOSEF    30.2881484631  TOTDOSEFX   30.2881484631

 <CHRDNS>:  TOTNOS       9.0000000208  DQ           0.0000000208
 <CHRDNS>:  TOTDOS      30.2881484631  TOTDOSX     30.2881484631


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000002 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69920416


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.5605   1.5347    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0010   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0017  -0.0000  -0.00004 -0.00000    -0.06 v+c   -0.06
 E_band         1.28631178 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    2.6620   0.6619   -0.0007  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0227  -0.0003   0.00108 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5206   3.8965   -0.0232  -0.0003   0.00107 -0.00001    -0.08 v+c   -0.05
 E_band         2.21885691 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.18 s      0.17
  p    2.4758   0.7278   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0120  -0.0017   0.00040  0.00002     0.01 cor    0.17
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7903   4.9896   -0.0121  -0.0017   0.00040  0.00002    -0.16 v+c    0.00
 E_band         2.86839078 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.28 s      0.34
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0086  -0.0033  -0.00075  0.00003     0.02 cor    0.34
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0086  -0.0034  -0.00075  0.00003    -0.25 v+c    0.09
 E_band         3.50216674 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.4919   1.5392    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9189   0.3695   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0002  -0.0001   0.00003  0.00000     0.04 v+c    0.05
 E_band         1.26495716 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0082  -0.0001  -0.00037  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0086  -0.0002  -0.00038  0.00000    -0.02 v+c   -0.01
 E_band         2.16196528 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.9745   0.7830    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0149   0.0006  -0.00048 -0.00002    -0.01 cor   -0.06
  f    0.3550   0.0657   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0153   0.0006  -0.00049 -0.00002     0.02 v+c   -0.03
 E_band         2.80457161 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0002   0.0001  -0.00000 -0.00000     0.44 s     -0.76
  p    1.9595   0.8148    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0182   0.0075   0.00254 -0.00011    -0.07 cor   -0.76
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0185   0.0077   0.00253 -0.00011     0.36 v+c   -0.39
 E_band         3.45571434 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0005           -0.00002
 E_band         4.88406454 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039118665265     
 <SCF>:   QEL    21.896544723133943     
 <SCF>:   QEL    22.989640125749524     
 <SCF>:   QEL    24.068281641492220     
 <SCF>:   QEL    13.011770658556381     
 <SCF>:   QEL    21.935751264054982     
 <SCF>:   QEL    23.026557557686793     
 <SCF>:   QEL    24.106877226548711     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00715   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00715   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00715   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00715  -0.00501
       8   721  24  24.10688   0.10688   0.00000    2   0.00715  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  6.6902D-07     B =  3.3568D-07
     rms-error for type  2:  V =  1.6511D-07     B =  2.9284D-07
     rms-error for type  3:  V =  1.5904D-07     B =  5.6933D-06
     rms-error for type  4:  V =  2.6197D-07     B =  4.9917D-06
     rms-error for type  5:  V =  1.2640D-06     B =  9.0136D-07
     rms-error for type  6:  V =  3.2275D-07     B =  1.1327D-06
     rms-error for type  7:  V =  2.2969D-07     B =  7.4484D-07
     rms-error for type  8:  V =  1.3808D-07     B =  9.5746D-06
     iter. 174     average:  V =  1.2640D-06     B =  9.5746D-06

     execution time for last iteration        13.733 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 174 ERR 0.126E-05 0.957E-05 EF  0.69920 -0.00000 D  30.288 M   0.0005  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031525     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204712     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823246      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823176       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162308       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162231        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238459        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238429        -1181.369    -0.333
   1   2p1/2 -1/2   1   6      -3.99470772        -6005.407     0.333
   1   2p3/2  1/2  -2   6      -3.96238399         1181.313     0.333
   1   2p1/2  1/2   1   2      -3.99470803         6005.463    -0.333
   1   2p3/2  3/2  -2   2      -3.96238368         3544.024     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    -355.62256404     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256385      1761355.433     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321233      -154129.787    -0.999
   2   2s1/2  1/2  -1   2     -38.13320519       154129.825     0.999
                                                      0.038    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605684       -25846.432    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605494        -8615.576    -0.333
   2   2p1/2 -1/2   1   5     -31.68905322       -45067.951     0.332
   2   2p3/2  1/2  -2   7     -31.26605304         8615.381     0.333
   2   2p1/2  1/2   1   2     -31.68905509        45068.139    -0.332
   2   2p3/2  3/2  -2   2     -31.26605114        25846.438     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050708       -21222.666    -1.000
   2   3s1/2  1/2  -1   3      -3.37048645        21222.659     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.63848549        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847872         -989.250    -0.333
   2   3p1/2 -1/2   1   5      -1.68657464        -5187.324     0.333
   2   3p3/2  1/2  -2   3      -1.63847195          988.547     0.334
   2   3p1/2  1/2   1   3      -1.68658142         5188.029    -0.333
   2   3p3/2  3/2  -2   3      -1.63846519         2966.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.031
                                      (S)             0.032
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000014

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152469     -2023733.302    -0.991
   3   1s1/2  1/2  -1   1    -392.03152436      2023733.307     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.98691178      -180157.843    -0.998
   3   2s1/2  1/2  -1   2     -42.98686955       180158.074     0.998
                                                      0.232    -0.000

   3   2p3/2 -3/2  -2   9     -35.59097050       -30276.081    -0.998
   3   2p3/2 -1/2  -2   4     -35.59095941       -10092.575    -0.333
   3   2p1/2 -1/2   1   5     -36.11124070       -53012.961     0.332
   3   2p3/2  1/2  -2   3     -35.59094831        10091.493     0.333
   3   2p1/2  1/2   1   3     -36.11125157        53014.004    -0.332
   3   2p3/2  3/2  -2   2     -35.59093722        30276.120     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93371654       -25388.705    -1.000
   3   3s1/2  1/2  -1   3      -3.93360678        25388.633     1.000
                                                     -0.072     0.000

   3   3p3/2 -3/2  -2  14      -2.01610049        -3599.390    -1.000
   3   3p3/2 -1/2  -2   4      -2.01606465        -1201.567    -0.332
   3   3p1/2 -1/2   1   5      -2.07746126        -6320.599     0.331
   3   3p3/2  1/2  -2   3      -2.01602884         1198.030     0.335
   3   3p1/2  1/2   1   3      -2.07749717         6324.152    -0.335
   3   3p3/2  3/2  -2   3      -2.01599309         3599.373     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.164
                                      (S)             0.165
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000032

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471205     -2312159.487    -0.990
   4   1s1/2  1/2  -1   1    -430.20471122      2312159.504     0.990
                                                      0.017    -0.000

   4   2s1/2 -1/2  -1   7     -48.05012564      -209108.781    -0.998
   4   2s1/2  1/2  -1   3     -48.05002473       209109.342     0.998
                                                      0.560    -0.000

   4   2p3/2 -3/2  -2   9     -40.10474114       -35186.466    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471475       -11730.067    -0.333
   4   2p1/2 -1/2   1   5     -40.73828098       -61881.882     0.331
   4   2p3/2  1/2  -2   3     -40.10468836        11727.609     0.333
   4   2p1/2  1/2   1   3     -40.73830679        61884.243    -0.332
   4   2p3/2  3/2  -2   2     -40.10466198        35186.560     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48973558       -29940.204    -1.000
   4   3s1/2  1/2  -1   3      -4.48949834        29939.963     1.000
                                                     -0.241     0.000

   4   3p3/2 -3/2  -2  14      -2.38272109        -4284.496    -1.000
   4   3p3/2 -1/2  -2   4      -2.38264405        -1431.797    -0.331
   4   3p1/2 -1/2   1   5      -2.45927635        -7558.754     0.330
   4   3p3/2  1/2  -2   3      -2.38256715         1424.547     0.336
   4   3p1/2  1/2   1   3      -2.45935360         7566.059    -0.336
   4   3p3/2  3/2  -2   3      -2.38249041         4284.441     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.335
                                      (S)             0.336
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000028

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085478      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085502       345275.142     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831632       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831645        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924759        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924763        -1182.334    -0.333
   5   2p1/2 -1/2   1   6      -4.01160075        -6010.454     0.333
   5   2p3/2  1/2  -2   2      -3.97924768         1182.342     0.333
   5   2p1/2  1/2   1   2      -4.01160071         6010.446    -0.333
   5   2p3/2  3/2  -2   2      -3.97924772         3547.015     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    -355.64714872     -1761353.787    -0.992
   6   1s1/2  1/2  -1   1    -355.64714833      1761353.789     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980867      -154128.746    -0.999
   6   2s1/2  1/2  -1   2     -38.15980753       154128.751     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244287       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244251        -8615.318    -0.333
   6   2p1/2 -1/2   1   5     -31.71543166       -45067.072     0.332
   6   2p3/2  1/2  -2   7     -31.29244216         8615.282     0.333
   6   2p1/2  1/2   1   2     -31.71543201        45067.108    -0.332
   6   2p3/2  3/2  -2   2     -31.29244180        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107229       -21256.182    -1.000
   6   3s1/2  1/2  -1   2      -3.39106854        21256.185     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730563        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730429         -991.548    -0.333
   6   3p1/2 -1/2   1   5      -1.70556359        -5200.803     0.333
   6   3p3/2  1/2  -2   2      -1.65730296          991.409     0.333
   6   3p1/2  1/2   1   2      -1.70556492         5200.941    -0.333
   6   3p3/2  3/2  -2   2      -1.65730162         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466190     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466166      2023733.581     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059799      -180158.102    -0.998
   7   2s1/2  1/2  -1   2     -43.01061367       180158.015     0.998
                                                     -0.088     0.000

   7   2p3/2 -3/2  -2   9     -35.61458943       -30275.981    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459350       -10091.793    -0.333
   7   2p1/2 -1/2   1   5     -36.13488695       -53013.438     0.332
   7   2p3/2  1/2  -2   2     -35.61459757        10092.190     0.333
   7   2p1/2  1/2   1   2     -36.13488297        53013.056    -0.332
   7   2p3/2  3/2  -2   2     -35.61460164        30275.966     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340053       -25413.920    -1.000
   7   3s1/2  1/2  -1   3      -3.95344077        25413.950     1.000
                                                      0.030    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457585        -3605.537    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458889        -1201.203    -0.334
   7   3p1/2 -1/2   1   5      -2.09616086        -6333.501     0.334
   7   3p3/2  1/2  -2   3      -2.03460194         1202.492     0.333
   7   3p1/2  1/2   1   3      -2.09614777         6332.205    -0.332
   7   3p3/2  3/2  -2   3      -2.03461499         3605.545     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.058
                                      (S)            -0.058
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000008

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957965     -2312162.187    -0.990
   8   1s1/2  1/2  -1   1    -430.21958075      2312162.150     0.990
                                                     -0.037     0.000

   8   2s1/2 -1/2  -1   7     -48.06392953      -209110.938    -0.998
   8   2s1/2  1/2  -1   3     -48.06415859       209109.662     0.998
                                                     -1.275     0.000

   8   2p3/2 -3/2  -2   9     -40.11864438       -35186.932    -0.998
   8   2p3/2 -1/2  -2   3     -40.11870418       -11726.158    -0.333
   8   2p1/2 -1/2   1   5     -40.75236220       -61886.286     0.332
   8   2p3/2  1/2  -2   3     -40.11876399        11731.727     0.332
   8   2p1/2  1/2   1   3     -40.75230372        61880.935    -0.331
   8   2p3/2  3/2  -2   2     -40.11882381        35186.717     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50176456       -29952.944    -1.000
   8   3s1/2  1/2  -1   3      -4.50230160        29953.500     1.000
                                                      0.556    -0.000

   8   3p3/2 -3/2  -2  14      -2.39408820        -4287.915    -1.000
   8   3p3/2 -1/2  -2   4      -2.39426136        -1421.208    -0.339
   8   3p1/2 -1/2   1   5      -2.47122316        -7576.532     0.339
   8   3p3/2  1/2  -2   3      -2.39443531         1437.607     0.327
   8   3p1/2  1/2   1   3      -2.47104841         7560.007    -0.327
   8   3p3/2  3/2  -2   3      -2.39461006         4288.041     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.754
                                      (S)            -0.757
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000051


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763863
                  INT       -0.0324763863     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000057264
                  INT       -0.0000057264     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001441
                  INT        0.0000001441     RAT   0.9999999999
 IT   2  charge   DNS       -0.0240483950
                  INT       -0.0240483950     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000179843
                  INT       -0.0000179843     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000034129
                  INT       -0.0000034129     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852555
                  INT        0.0010852555     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001164986
                  INT       -0.0001164986     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000022557
                  INT        0.0000022557     RAT   1.0000000000
 IT   4  charge   DNS        0.0152245862
                  INT        0.0152245862     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001281959
                  INT       -0.0001281959     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003736
                  INT       -0.0000003736     RAT   1.0000000001
 IT   5  charge   DNS       -0.0329302666
                  INT       -0.0329302666     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000066216
                  INT       -0.0000066216     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499936732
                  INT       -0.0499936732     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000292143
                  INT       -0.0000292143     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000006294
                  INT        0.0000006294     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436158939
                  INT       -0.0436158939     RAT   1.0000000000
 IT   7  spin     DNS        0.0000014242
                  INT        0.0000014242     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000024216
                  INT       -0.0000024216     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277765610
                  INT       -0.0277765610     RAT   1.0000000000
 IT   8  spin     DNS        0.0001961465
                  INT        0.0001961465     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000121387
                  INT       -0.0000121387     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000865
 <SCF>:     TOTDOSEF    30.2881478055  TOTDOSEFX   30.2881478055

 <CHRDNS>:  TOTNOS       9.0000000865  DQ           0.0000000865
 <CHRDNS>:  TOTDOS      30.2881478055  TOTDOSX     30.2881478055


 *******************************************************************************

 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    0.69920416


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.5605   1.5347    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0010   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0017  -0.0000  -0.00004 -0.00000    -0.06 v+c   -0.06
 E_band         1.28631179 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    2.6620   0.6619   -0.0007  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0226  -0.0003   0.00107 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5206   3.8965   -0.0231  -0.0003   0.00107 -0.00001    -0.08 v+c   -0.05
 E_band         2.21885692 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.18 s      0.17
  p    2.4758   0.7278   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0119  -0.0017   0.00040  0.00002     0.01 cor    0.16
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7902   4.9896   -0.0121  -0.0017   0.00040  0.00002    -0.16 v+c    0.00
 E_band         2.86839079 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.27 s      0.34
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0085  -0.0033  -0.00074  0.00003     0.02 cor    0.33
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0085  -0.0034  -0.00074  0.00003    -0.25 v+c    0.08
 E_band         3.50216677 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.4919   1.5392    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9189   0.3695   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0002  -0.0001   0.00003  0.00000     0.04 v+c    0.05
 E_band         1.26495713 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0081  -0.0001  -0.00037  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0085  -0.0002  -0.00038  0.00000    -0.02 v+c   -0.01
 E_band         2.16196525 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.9745   0.7830    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0148   0.0006  -0.00047 -0.00002    -0.01 cor   -0.06
  f    0.3550   0.0657   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0152   0.0006  -0.00048 -0.00002     0.02 v+c   -0.03
 E_band         2.80457157 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0002   0.0001  -0.00000 -0.00000     0.43 s     -0.76
  p    1.9595   0.8148    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0181   0.0075   0.00252 -0.00011    -0.07 cor   -0.75
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0184   0.0076   0.00252 -0.00011     0.36 v+c   -0.39
 E_band         3.45571429 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0005           -0.00002
 E_band         4.88406451 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039192222957     
 <SCF>:   QEL    21.896544744874333     
 <SCF>:   QEL    22.989640157213060     
 <SCF>:   QEL    24.068281688712116     
 <SCF>:   QEL    13.011770577505620     
 <SCF>:   QEL    21.935751230150640     
 <SCF>:   QEL    23.026557524465911     
 <SCF>:   QEL    24.106877126001496     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688   0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  1.5173D-07     B =  3.4505D-07
     rms-error for type  2:  V =  2.6863D-07     B =  1.0307D-07
     rms-error for type  3:  V =  1.8065D-07     B =  5.0108D-06
     rms-error for type  4:  V =  2.7934D-07     B =  4.9604D-06
     rms-error for type  5:  V =  4.8240D-07     B =  8.2479D-07
     rms-error for type  6:  V =  3.6969D-07     B =  1.0053D-06
     rms-error for type  7:  V =  1.8240D-07     B =  6.0498D-07
     rms-error for type  8:  V =  9.7058D-07     B =  9.5052D-06
     iter. 175     average:  V =  9.7058D-07     B =  9.5052D-06

     execution time for last iteration        13.729 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 175 ERR 0.971E-06 0.951E-05 EF  0.69920 -0.00000 D  30.288 M   0.0005  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622563     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031524     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204711     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823241      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823171       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162310       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162233        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238461        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238430        -1181.369    -0.333
   1   2p1/2 -1/2   1   6      -3.99470774        -6005.407     0.333
   1   2p3/2  1/2  -2   6      -3.96238400         1181.313     0.333
   1   2p1/2  1/2   1   2      -3.99470804         6005.463    -0.333
   1   2p3/2  3/2  -2   2      -3.96238370         3544.024     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    -355.62256355     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256336      1761355.433     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321217      -154129.787    -0.999
   2   2s1/2  1/2  -1   2     -38.13320501       154129.825     0.999
                                                      0.038    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605664       -25846.431    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605473        -8615.576    -0.333
   2   2p1/2 -1/2   1   5     -31.68905300       -45067.950     0.332
   2   2p3/2  1/2  -2   7     -31.26605282         8615.381     0.333
   2   2p1/2  1/2   1   2     -31.68905488        45068.139    -0.332
   2   2p3/2  3/2  -2   2     -31.26605092        25846.438     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050711       -21222.666    -1.000
   2   3s1/2  1/2  -1   3      -3.37048640        21222.659     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.63848552        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847873         -989.251    -0.333
   2   3p1/2 -1/2   1   5      -1.68657462        -5187.323     0.333
   2   3p3/2  1/2  -2   3      -1.63847193          988.545     0.334
   2   3p1/2  1/2   1   3      -1.68658143         5188.031    -0.333
   2   3p3/2  3/2  -2   3      -1.63846514         2966.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.031
                                      (S)             0.032
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000014

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152415     -2023733.301    -0.991
   3   1s1/2  1/2  -1   1    -392.03152382      2023733.307     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.98691128      -180157.844    -0.998
   3   2s1/2  1/2  -1   2     -42.98686963       180158.072     0.998
                                                      0.229    -0.000

   3   2p3/2 -3/2  -2   9     -35.59097003       -30276.081    -0.998
   3   2p3/2 -1/2  -2   4     -35.59095908       -10092.567    -0.333
   3   2p1/2 -1/2   1   5     -36.11124053       -53012.968     0.332
   3   2p3/2  1/2  -2   3     -35.59094814        10091.500     0.333
   3   2p1/2  1/2   1   3     -36.11125124        53013.996    -0.332
   3   2p3/2  3/2  -2   2     -35.59093720        30276.120     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93371577       -25388.704    -1.000
   3   3s1/2  1/2  -1   3      -3.93360754        25388.633     1.000
                                                     -0.071     0.000

   3   3p3/2 -3/2  -2  14      -2.01609973        -3599.390    -1.000
   3   3p3/2 -1/2  -2   4      -2.01606439        -1201.542    -0.332
   3   3p1/2 -1/2   1   5      -2.07746150        -6320.623     0.332
   3   3p3/2  1/2  -2   3      -2.01602909         1198.054     0.335
   3   3p1/2  1/2   1   3      -2.07749691         6324.128    -0.335
   3   3p3/2  3/2  -2   3      -2.01599382         3599.373     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.162
                                      (S)             0.163
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000032

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471152     -2312159.487    -0.990
   4   1s1/2  1/2  -1   1    -430.20471069      2312159.504     0.990
                                                      0.017    -0.000

   4   2s1/2 -1/2  -1   7     -48.05012498      -209108.783    -0.998
   4   2s1/2  1/2  -1   3     -48.05002499       209109.339     0.998
                                                      0.555    -0.000

   4   2p3/2 -3/2  -2   9     -40.10474054       -35186.466    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471439       -11730.055    -0.333
   4   2p1/2 -1/2   1   5     -40.73828086       -61881.892     0.331
   4   2p3/2  1/2  -2   3     -40.10468825        11727.620     0.333
   4   2p1/2  1/2   1   3     -40.73830643        61884.232    -0.332
   4   2p3/2  3/2  -2   2     -40.10466210        35186.560     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48973449       -29940.203    -1.000
   4   3s1/2  1/2  -1   3      -4.48949940        29939.964     1.000
                                                     -0.239     0.000

   4   3p3/2 -3/2  -2  14      -2.38272004        -4284.496    -1.000
   4   3p3/2 -1/2  -2   4      -2.38264369        -1431.764    -0.331
   4   3p1/2 -1/2   1   5      -2.45927669        -7558.787     0.330
   4   3p3/2  1/2  -2   3      -2.38256749         1424.580     0.336
   4   3p1/2  1/2   1   3      -2.45935323         7566.026    -0.336
   4   3p3/2  3/2  -2   3      -2.38249145         4284.442     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.332
                                      (S)             0.333
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000027

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085479      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085502       345275.142     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831627       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831640        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924755        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924759        -1182.335    -0.333
   5   2p1/2 -1/2   1   6      -4.01160070        -6010.454     0.333
   5   2p3/2  1/2  -2   2      -3.97924763         1182.342     0.333
   5   2p1/2  1/2   1   2      -4.01160066         6010.446    -0.333
   5   2p3/2  3/2  -2   2      -3.97924767         3547.015     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    -355.64714882     -1761353.787    -0.992
   6   1s1/2  1/2  -1   1    -355.64714843      1761353.789     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980873      -154128.747    -0.999
   6   2s1/2  1/2  -1   2     -38.15980759       154128.751     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244293       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244258        -8615.318    -0.333
   6   2p1/2 -1/2   1   5     -31.71543172       -45067.072     0.332
   6   2p3/2  1/2  -2   7     -31.29244222         8615.282     0.333
   6   2p1/2  1/2   1   2     -31.71543207        45067.108    -0.332
   6   2p3/2  3/2  -2   2     -31.29244186        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107230       -21256.182    -1.000
   6   3s1/2  1/2  -1   2      -3.39106853        21256.185     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730564        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730429         -991.548    -0.333
   6   3p1/2 -1/2   1   5      -1.70556359        -5200.803     0.333
   6   3p3/2  1/2  -2   2      -1.65730295          991.409     0.333
   6   3p1/2  1/2   1   2      -1.70556492         5200.941    -0.333
   6   3p3/2  3/2  -2   2      -1.65730161         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466197     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466173      2023733.581     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059805      -180158.102    -0.998
   7   2s1/2  1/2  -1   2     -43.01061368       180158.015     0.998
                                                     -0.088     0.000

   7   2p3/2 -3/2  -2   9     -35.61458949       -30275.981    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459355       -10091.793    -0.333
   7   2p1/2 -1/2   1   5     -36.13488699       -53013.437     0.332
   7   2p3/2  1/2  -2   2     -35.61459761        10092.189     0.333
   7   2p1/2  1/2   1   2     -36.13488302        53013.057    -0.332
   7   2p3/2  3/2  -2   2     -35.61460167        30275.966     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340058       -25413.920    -1.000
   7   3s1/2  1/2  -1   3      -3.95344072        25413.950     1.000
                                                      0.030    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457590        -3605.537    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458891        -1201.205    -0.334
   7   3p1/2 -1/2   1   5      -2.09616084        -6333.499     0.334
   7   3p3/2  1/2  -2   3      -2.03460192         1202.490     0.333
   7   3p1/2  1/2   1   3      -2.09614778         6332.206    -0.332
   7   3p3/2  3/2  -2   3      -2.03461494         3605.545     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.058
                                      (S)            -0.058
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000008

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957950     -2312162.186    -0.990
   8   1s1/2  1/2  -1   1    -430.21958060      2312162.149     0.990
                                                     -0.037     0.000

   8   2s1/2 -1/2  -1   7     -48.06393040      -209110.933    -0.998
   8   2s1/2  1/2  -1   3     -48.06415776       209109.667     0.998
                                                     -1.266     0.000

   8   2p3/2 -3/2  -2   9     -40.11864505       -35186.931    -0.998
   8   2p3/2 -1/2  -2   3     -40.11870440       -11726.179    -0.333
   8   2p1/2 -1/2   1   5     -40.75236199       -61886.266     0.332
   8   2p3/2  1/2  -2   3     -40.11876377        11731.707     0.332
   8   2p1/2  1/2   1   3     -40.75230394        61880.955    -0.331
   8   2p3/2  3/2  -2   2     -40.11882315        35186.718     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50176656       -29952.947    -1.000
   8   3s1/2  1/2  -1   3      -4.50229961        29953.498     1.000
                                                      0.552    -0.000

   8   3p3/2 -3/2  -2  14      -2.39409014        -4287.916    -1.000
   8   3p3/2 -1/2  -2   4      -2.39426202        -1421.268    -0.339
   8   3p1/2 -1/2   1   5      -2.47122250        -7576.472     0.339
   8   3p3/2  1/2  -2   3      -2.39443468         1437.545     0.327
   8   3p1/2  1/2   1   3      -2.47104905         7560.069    -0.327
   8   3p3/2  3/2  -2   3      -2.39460813         4288.041     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.748
                                      (S)            -0.751
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000051


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763864
                  INT       -0.0324763864     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000056927
                  INT       -0.0000056927     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001433
                  INT        0.0000001433     RAT   1.0000000005
 IT   2  charge   DNS       -0.0240483957
                  INT       -0.0240483957     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000178836
                  INT       -0.0000178836     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000033881
                  INT       -0.0000033881     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852559
                  INT        0.0010852559     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001154548
                  INT       -0.0001154548     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000022277
                  INT        0.0000022277     RAT   1.0000000000
 IT   4  charge   DNS        0.0152245914
                  INT        0.0152245914     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001271994
                  INT       -0.0001271994     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003723
                  INT       -0.0000003723     RAT   0.9999999999
 IT   5  charge   DNS       -0.0329302661
                  INT       -0.0329302661     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000065733
                  INT       -0.0000065733     RAT   1.0000000000
 IT   6  charge   DNS       -0.0499936732
                  INT       -0.0499936732     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000290163
                  INT       -0.0000290163     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000006215
                  INT        0.0000006215     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436158939
                  INT       -0.0436158939     RAT   1.0000000000
 IT   7  spin     DNS        0.0000013590
                  INT        0.0000013590     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000024076
                  INT       -0.0000024076     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277765662
                  INT       -0.0277765662     RAT   1.0000000000
 IT   8  spin     DNS        0.0001945100
                  INT        0.0001945100     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000120490
                  INT       -0.0000120490     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999703
 <SCF>:     TOTDOSEF    30.2881489721  TOTDOSEFX   30.2881489721

 <CHRDNS>:  TOTNOS       8.9999999703  DQ          -0.0000000297
 <CHRDNS>:  TOTDOS      30.2881489721  TOTDOSX     30.2881489721


 *******************************************************************************

 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    0.69920416


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.5605   1.5347    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0010   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0017  -0.0000  -0.00004 -0.00000    -0.06 v+c   -0.06
 E_band         1.28631181 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    2.6620   0.6619   -0.0007  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0224  -0.0003   0.00106 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5206   3.8965   -0.0229  -0.0003   0.00106 -0.00001    -0.08 v+c   -0.05
 E_band         2.21885695 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.17 s      0.16
  p    2.4758   0.7278   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0119  -0.0017   0.00040  0.00002     0.01 cor    0.16
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7903   4.9896   -0.0120  -0.0017   0.00040  0.00002    -0.16 v+c    0.00
 E_band         2.86839083 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.27 s      0.33
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0085  -0.0033  -0.00074  0.00003     0.02 cor    0.33
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0084  -0.0034  -0.00074  0.00003    -0.25 v+c    0.08
 E_band         3.50216679 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.4919   1.5392    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9189   0.3695   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0002  -0.0001   0.00003  0.00000     0.04 v+c    0.04
 E_band         1.26495710 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0081  -0.0001  -0.00037  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0084  -0.0002  -0.00038  0.00000    -0.02 v+c   -0.01
 E_band         2.16196520 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.9745   0.7830    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0147   0.0006  -0.00047 -0.00002    -0.01 cor   -0.06
  f    0.3550   0.0657   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0151   0.0006  -0.00048 -0.00002     0.02 v+c   -0.03
 E_band         2.80457155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0002   0.0001  -0.00000 -0.00000     0.43 s     -0.75
  p    1.9595   0.8148    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0179   0.0075   0.00251 -0.00010    -0.07 cor   -0.75
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0182   0.0076   0.00250 -0.00011     0.36 v+c   -0.39
 E_band         3.45571427 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0005           -0.00002
 E_band         4.88406451 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039301192809     
 <SCF>:   QEL    21.896544786405823     
 <SCF>:   QEL    22.989640203664059     
 <SCF>:   QEL    24.068281698258698     
 <SCF>:   QEL    13.011770456839598     
 <SCF>:   QEL    21.935751156666441     
 <SCF>:   QEL    23.026557495797579     
 <SCF>:   QEL    24.106877059005487     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  8.5697D-07     B =  3.8057D-07
     rms-error for type  2:  V =  3.7148D-07     B =  4.2999D-07
     rms-error for type  3:  V =  2.1750D-07     B =  3.9906D-06
     rms-error for type  4:  V =  3.5172D-07     B =  4.8358D-06
     rms-error for type  5:  V =  8.5986D-07     B =  7.2703D-07
     rms-error for type  6:  V =  2.1693D-07     B =  8.4114D-07
     rms-error for type  7:  V =  5.6333D-07     B =  6.6786D-07
     rms-error for type  8:  V =  1.3388D-06     B =  9.4788D-06
     iter. 176     average:  V =  1.3388D-06     B =  9.4788D-06

     execution time for last iteration        13.738 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 176 ERR 0.134E-05 0.948E-05 EF  0.69920  0.00000 D  30.288 M   0.0005  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622563     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031524     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204711     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823240      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823170       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162311       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162233        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238461        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238431        -1181.369    -0.333
   1   2p1/2 -1/2   1   6      -3.99470774        -6005.407     0.333
   1   2p3/2  1/2  -2   6      -3.96238400         1181.313     0.333
   1   2p1/2  1/2   1   2      -3.99470804         6005.463    -0.333
   1   2p3/2  3/2  -2   2      -3.96238370         3544.024     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    -355.62256337     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256319      1761355.432     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321211      -154129.786    -0.999
   2   2s1/2  1/2  -1   2     -38.13320494       154129.825     0.999
                                                      0.038    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605656       -25846.431    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605466        -8615.576    -0.333
   2   2p1/2 -1/2   1   5     -31.68905293       -45067.950     0.332
   2   2p3/2  1/2  -2   7     -31.26605275         8615.381     0.333
   2   2p1/2  1/2   1   2     -31.68905480        45068.139    -0.332
   2   2p3/2  3/2  -2   2     -31.26605084        25846.438     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050711       -21222.666    -1.000
   2   3s1/2  1/2  -1   3      -3.37048640        21222.659     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.63848552        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847872         -989.251    -0.333
   2   3p1/2 -1/2   1   5      -1.68657462        -5187.323     0.333
   2   3p3/2  1/2  -2   3      -1.63847193          988.545     0.334
   2   3p1/2  1/2   1   3      -1.68658142         5188.031    -0.333
   2   3p3/2  3/2  -2   3      -1.63846514         2966.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.031
                                      (S)             0.032
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000014

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152396     -2023733.301    -0.991
   3   1s1/2  1/2  -1   1    -392.03152363      2023733.307     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.98691108      -180157.844    -0.998
   3   2s1/2  1/2  -1   2     -42.98686968       180158.071     0.998
                                                      0.227    -0.000

   3   2p3/2 -3/2  -2   9     -35.59096985       -30276.081    -0.998
   3   2p3/2 -1/2  -2   4     -35.59095897       -10092.564    -0.333
   3   2p1/2 -1/2   1   5     -36.11124047       -53012.971     0.332
   3   2p3/2  1/2  -2   3     -35.59094809        10091.503     0.333
   3   2p1/2  1/2   1   3     -36.11125112        53013.993    -0.332
   3   2p3/2  3/2  -2   2     -35.59093721        30276.120     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93371545       -25388.704    -1.000
   3   3s1/2  1/2  -1   3      -3.93360784        25388.633     1.000
                                                     -0.071     0.000

   3   3p3/2 -3/2  -2  14      -2.01609943        -3599.390    -1.000
   3   3p3/2 -1/2  -2   4      -2.01606429        -1201.532    -0.332
   3   3p1/2 -1/2   1   5      -2.07746159        -6320.633     0.332
   3   3p3/2  1/2  -2   3      -2.01602918         1198.064     0.335
   3   3p1/2  1/2   1   3      -2.07749680         6324.118    -0.335
   3   3p3/2  3/2  -2   3      -2.01599412         3599.373     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.161
                                      (S)             0.162
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000031

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471133     -2312159.487    -0.990
   4   1s1/2  1/2  -1   1    -430.20471051      2312159.503     0.990
                                                      0.017    -0.000

   4   2s1/2 -1/2  -1   7     -48.05012471      -209108.784    -0.998
   4   2s1/2  1/2  -1   3     -48.05002512       209109.337     0.998
                                                      0.553    -0.000

   4   2p3/2 -3/2  -2   9     -40.10474030       -35186.466    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471426       -11730.050    -0.333
   4   2p1/2 -1/2   1   5     -40.73828082       -61881.897     0.331
   4   2p3/2  1/2  -2   3     -40.10468821        11727.625     0.333
   4   2p1/2  1/2   1   3     -40.73830629        61884.227    -0.332
   4   2p3/2  3/2  -2   2     -40.10466217        35186.559     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48973401       -29940.202    -1.000
   4   3s1/2  1/2  -1   3      -4.48949986        29939.964     1.000
                                                     -0.238     0.000

   4   3p3/2 -3/2  -2  14      -2.38271958        -4284.495    -1.000
   4   3p3/2 -1/2  -2   4      -2.38264353        -1431.750    -0.331
   4   3p1/2 -1/2   1   5      -2.45927684        -7558.802     0.330
   4   3p3/2  1/2  -2   3      -2.38256764         1424.594     0.336
   4   3p1/2  1/2   1   3      -2.45935307         7566.012    -0.336
   4   3p3/2  3/2  -2   3      -2.38249190         4284.442     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.330
                                      (S)             0.332
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000027

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085481      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085503       345275.142     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831626       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831638        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924754        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924758        -1182.335    -0.333
   5   2p1/2 -1/2   1   6      -4.01160069        -6010.454     0.333
   5   2p3/2  1/2  -2   2      -3.97924761         1182.342     0.333
   5   2p1/2  1/2   1   2      -4.01160065         6010.446    -0.333
   5   2p3/2  3/2  -2   1      -3.97924765         3547.015     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    -355.64714885     -1761353.787    -0.992
   6   1s1/2  1/2  -1   1    -355.64714846      1761353.789     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980875      -154128.747    -0.999
   6   2s1/2  1/2  -1   2     -38.15980760       154128.751     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244295       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244259        -8615.319    -0.333
   6   2p1/2 -1/2   1   5     -31.71543174       -45067.072     0.332
   6   2p3/2  1/2  -2   7     -31.29244224         8615.282     0.333
   6   2p1/2  1/2   1   2     -31.71543209        45067.108    -0.332
   6   2p3/2  3/2  -2   2     -31.29244188        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107230       -21256.182    -1.000
   6   3s1/2  1/2  -1   2      -3.39106852        21256.185     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730564        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730429         -991.548    -0.333
   6   3p1/2 -1/2   1   5      -1.70556358        -5200.803     0.333
   6   3p3/2  1/2  -2   2      -1.65730295          991.408     0.333
   6   3p1/2  1/2   1   2      -1.70556492         5200.941    -0.333
   6   3p3/2  3/2  -2   2      -1.65730160         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466198     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466175      2023733.581     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059807      -180158.102    -0.998
   7   2s1/2  1/2  -1   2     -43.01061368       180158.015     0.998
                                                     -0.087     0.000

   7   2p3/2 -3/2  -2   9     -35.61458951       -30275.981    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459357       -10091.794    -0.333
   7   2p1/2 -1/2   1   5     -36.13488700       -53013.437     0.332
   7   2p3/2  1/2  -2   2     -35.61459762        10092.189     0.333
   7   2p1/2  1/2   1   2     -36.13488303        53013.057    -0.332
   7   2p3/2  3/2  -2   2     -35.61460167        30275.966     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340061       -25413.920    -1.000
   7   3s1/2  1/2  -1   3      -3.95344068        25413.950     1.000
                                                      0.030    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457593        -3605.537    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458892        -1201.206    -0.334
   7   3p1/2 -1/2   1   5      -2.09616083        -6333.498     0.334
   7   3p3/2  1/2  -2   3      -2.03460191         1202.489     0.333
   7   3p1/2  1/2   1   3      -2.09614779         6332.208    -0.332
   7   3p3/2  3/2  -2   3      -2.03461490         3605.545     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.058
                                      (S)            -0.058
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000008

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957943     -2312162.186    -0.990
   8   1s1/2  1/2  -1   1    -430.21958053      2312162.149     0.990
                                                     -0.037     0.000

   8   2s1/2 -1/2  -1   7     -48.06393077      -209110.931    -0.998
   8   2s1/2  1/2  -1   3     -48.06415738       209109.669     0.998
                                                     -1.262     0.000

   8   2p3/2 -3/2  -2   9     -40.11864533       -35186.931    -0.998
   8   2p3/2 -1/2  -2   3     -40.11870449       -11726.188    -0.333
   8   2p1/2 -1/2   1   5     -40.75236188       -61886.257     0.332
   8   2p3/2  1/2  -2   3     -40.11876366        11731.698     0.332
   8   2p1/2  1/2   1   3     -40.75230402        61880.964    -0.331
   8   2p3/2  3/2  -2   2     -40.11882284        35186.718     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50176745       -29952.947    -1.000
   8   3s1/2  1/2  -1   3      -4.50229873        29953.497     1.000
                                                      0.550    -0.000

   8   3p3/2 -3/2  -2  14      -2.39409100        -4287.916    -1.000
   8   3p3/2 -1/2  -2   4      -2.39426231        -1421.294    -0.339
   8   3p1/2 -1/2   1   5      -2.47122220        -7576.445     0.339
   8   3p3/2  1/2  -2   3      -2.39443440         1437.518     0.327
   8   3p1/2  1/2   1   3      -2.47104933         7560.097    -0.327
   8   3p3/2  3/2  -2   3      -2.39460726         4288.040     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.746
                                      (S)            -0.749
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000050


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763867
                  INT       -0.0324763867     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000056766
                  INT       -0.0000056766     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001429
                  INT        0.0000001429     RAT   1.0000000004
 IT   2  charge   DNS       -0.0240483945
                  INT       -0.0240483945     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000178343
                  INT       -0.0000178343     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000033771
                  INT       -0.0000033771     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852560
                  INT        0.0010852560     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001150053
                  INT       -0.0001150053     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000022162
                  INT        0.0000022162     RAT   1.0000000000
 IT   4  charge   DNS        0.0152245925
                  INT        0.0152245925     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001267573
                  INT       -0.0001267573     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003716
                  INT       -0.0000003716     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329302661
                  INT       -0.0329302661     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000065516
                  INT       -0.0000065516     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000001
                  INT        0.0000000001     RAT   0.9999998170
 IT   6  charge   DNS       -0.0499936734
                  INT       -0.0499936734     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000289256
                  INT       -0.0000289256     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000006183
                  INT        0.0000006183     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436158943
                  INT       -0.0436158943     RAT   1.0000000000
 IT   7  spin     DNS        0.0000013348
                  INT        0.0000013348     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000024010
                  INT       -0.0000024010     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277765688
                  INT       -0.0277765688     RAT   1.0000000000
 IT   8  spin     DNS        0.0001937980
                  INT        0.0001937980     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000120090
                  INT       -0.0000120090     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999556
 <SCF>:     TOTDOSEF    30.2881489683  TOTDOSEFX   30.2881489683

 <CHRDNS>:  TOTNOS       8.9999999556  DQ          -0.0000000444
 <CHRDNS>:  TOTDOS      30.2881489683  TOTDOSX     30.2881489683


 *******************************************************************************

 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    0.69920416


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.5605   1.5347    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0010   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0017  -0.0000  -0.00004 -0.00000    -0.06 v+c   -0.06
 E_band         1.28631183 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    2.6620   0.6619   -0.0007  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0223  -0.0003   0.00106 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5206   3.8965   -0.0229  -0.0003   0.00105 -0.00001    -0.08 v+c   -0.05
 E_band         2.21885697 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.17 s      0.16
  p    2.4758   0.7278   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0118  -0.0016   0.00040  0.00002     0.01 cor    0.16
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7903   4.9896   -0.0120  -0.0017   0.00040  0.00002    -0.16 v+c    0.00
 E_band         2.86839084 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.27 s      0.33
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0084  -0.0033  -0.00073  0.00003     0.02 cor    0.33
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0084  -0.0034  -0.00073  0.00003    -0.25 v+c    0.08
 E_band         3.50216680 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.4919   1.5392    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0002  -0.0001   0.00003  0.00000     0.04 v+c    0.04
 E_band         1.26495710 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0080  -0.0001  -0.00037  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0084  -0.0002  -0.00037  0.00000    -0.02 v+c   -0.01
 E_band         2.16196519 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.9745   0.7830    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0146   0.0006  -0.00047 -0.00002    -0.01 cor   -0.06
  f    0.3550   0.0657   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0150   0.0006  -0.00048 -0.00002     0.02 v+c   -0.03
 E_band         2.80457155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0002   0.0001  -0.00000 -0.00000     0.43 s     -0.75
  p    1.9595   0.8148    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0179   0.0074   0.00250 -0.00010    -0.07 cor   -0.75
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0182   0.0076   0.00249 -0.00010     0.36 v+c   -0.39
 E_band         3.45571428 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0005           -0.00002
 E_band         4.88406452 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039336327086     
 <SCF>:   QEL    21.896544807302845     
 <SCF>:   QEL    22.989640210271986     
 <SCF>:   QEL    24.068281695868745     
 <SCF>:   QEL    13.011770432324054     
 <SCF>:   QEL    21.935751125283296     
 <SCF>:   QEL    23.026557488976483     
 <SCF>:   QEL    24.106877054235692     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688   0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  1.1583D-06     B =  3.9519D-07
     rms-error for type  2:  V =  2.9196D-07     B =  5.4512D-07
     rms-error for type  3:  V =  2.7652D-07     B =  3.6088D-06
     rms-error for type  4:  V =  5.2305D-07     B =  4.8333D-06
     rms-error for type  5:  V =  1.1602D-06     B =  6.9309D-07
     rms-error for type  6:  V =  3.0141D-07     B =  7.7949D-07
     rms-error for type  7:  V =  6.8892D-07     B =  7.5246D-07
     rms-error for type  8:  V =  1.2580D-06     B =  9.4185D-06
     iter. 177     average:  V =  1.2580D-06     B =  9.4185D-06

     execution time for last iteration        13.730 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 177 ERR 0.126E-05 0.942E-05 EF  0.69920  0.00000 D  30.288 M   0.0005  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622563     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031524     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590953     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204711     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738293
          Cr     4  24   2  p  3/2     -40.104701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823239      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823169       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162310       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162233        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238460        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238430        -1181.369    -0.333
   1   2p1/2 -1/2   1   6      -3.99470773        -6005.407     0.333
   1   2p3/2  1/2  -2   6      -3.96238400         1181.313     0.333
   1   2p1/2  1/2   1   2      -3.99470804         6005.463    -0.333
   1   2p3/2  3/2  -2   2      -3.96238369         3544.024     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    -355.62256325     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256307      1761355.432     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321206      -154129.786    -0.999
   2   2s1/2  1/2  -1   2     -38.13320490       154129.824     0.999
                                                      0.038    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605650       -25846.431    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605460        -8615.576    -0.333
   2   2p1/2 -1/2   1   5     -31.68905287       -45067.950     0.332
   2   2p3/2  1/2  -2   7     -31.26605269         8615.381     0.333
   2   2p1/2  1/2   1   2     -31.68905474        45068.139    -0.332
   2   2p3/2  3/2  -2   2     -31.26605079        25846.438     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050710       -21222.666    -1.000
   2   3s1/2  1/2  -1   3      -3.37048640        21222.659     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.63848551        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847872         -989.251    -0.333
   2   3p1/2 -1/2   1   5      -1.68657462        -5187.323     0.333
   2   3p3/2  1/2  -2   3      -1.63847193          988.546     0.334
   2   3p1/2  1/2   1   3      -1.68658142         5188.030    -0.333
   2   3p3/2  3/2  -2   3      -1.63846514         2966.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.031
                                      (S)             0.032
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000014

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152383     -2023733.301    -0.991
   3   1s1/2  1/2  -1   1    -392.03152351      2023733.307     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.98691087      -180157.845    -0.998
   3   2s1/2  1/2  -1   2     -42.98686980       180158.070     0.998
                                                      0.225    -0.000

   3   2p3/2 -3/2  -2   9     -35.59096966       -30276.081    -0.998
   3   2p3/2 -1/2  -2   4     -35.59095886       -10092.560    -0.333
   3   2p1/2 -1/2   1   5     -36.11124045       -53012.975     0.332
   3   2p3/2  1/2  -2   3     -35.59094807        10091.507     0.333
   3   2p1/2  1/2   1   3     -36.11125102        53013.989    -0.332
   3   2p3/2  3/2  -2   2     -35.59093728        30276.119     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.93371502       -25388.704    -1.000
   3   3s1/2  1/2  -1   3      -3.93360827        25388.633     1.000
                                                     -0.070     0.000

   3   3p3/2 -3/2  -2  14      -2.01609900        -3599.390    -1.000
   3   3p3/2 -1/2  -2   4      -2.01606414        -1201.518    -0.332
   3   3p1/2 -1/2   1   5      -2.07746173        -6320.647     0.332
   3   3p3/2  1/2  -2   3      -2.01602932         1198.078     0.335
   3   3p1/2  1/2   1   3      -2.07749666         6324.104    -0.335
   3   3p3/2  3/2  -2   3      -2.01599454         3599.373     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.160
                                      (S)             0.161
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000031

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471120     -2312159.487    -0.990
   4   1s1/2  1/2  -1   1    -430.20471038      2312159.503     0.990
                                                      0.017    -0.000

   4   2s1/2 -1/2  -1   7     -48.05012437      -209108.786    -0.998
   4   2s1/2  1/2  -1   3     -48.05002536       209109.335     0.998
                                                      0.550    -0.000

   4   2p3/2 -3/2  -2   9     -40.10474001       -35186.466    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471412       -11730.043    -0.333
   4   2p1/2 -1/2   1   5     -40.73828084       -61881.904     0.331
   4   2p3/2  1/2  -2   3     -40.10468823        11727.632     0.333
   4   2p1/2  1/2   1   3     -40.73830616        61884.220    -0.332
   4   2p3/2  3/2  -2   2     -40.10466234        35186.559     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48973333       -29940.201    -1.000
   4   3s1/2  1/2  -1   3      -4.48950054        29939.965     1.000
                                                     -0.236     0.000

   4   3p3/2 -3/2  -2  14      -2.38271892        -4284.495    -1.000
   4   3p3/2 -1/2  -2   4      -2.38264331        -1431.729    -0.331
   4   3p1/2 -1/2   1   5      -2.45927705        -7558.823     0.330
   4   3p3/2  1/2  -2   3      -2.38256786         1424.614     0.336
   4   3p1/2  1/2   1   3      -2.45935285         7565.991    -0.336
   4   3p3/2  3/2  -2   3      -2.38249255         4284.442     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.329
                                      (S)             0.330
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000027

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085483      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085505       345275.142     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831626       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831638        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924754        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924758        -1182.335    -0.333
   5   2p1/2 -1/2   1   6      -4.01160069        -6010.453     0.333
   5   2p3/2  1/2  -2   2      -3.97924762         1182.342     0.333
   5   2p1/2  1/2   1   2      -4.01160065         6010.446    -0.333
   5   2p3/2  3/2  -2   1      -3.97924765         3547.015     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    -355.64714887     -1761353.787    -0.992
   6   1s1/2  1/2  -1   1    -355.64714849      1761353.789     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980877      -154128.747    -0.999
   6   2s1/2  1/2  -1   2     -38.15980762       154128.751     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244297       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244261        -8615.319    -0.333
   6   2p1/2 -1/2   1   5     -31.71543175       -45067.072     0.332
   6   2p3/2  1/2  -2   7     -31.29244225         8615.282     0.333
   6   2p1/2  1/2   1   2     -31.71543211        45067.108    -0.332
   6   2p3/2  3/2  -2   2     -31.29244190        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107231       -21256.182    -1.000
   6   3s1/2  1/2  -1   2      -3.39106851        21256.185     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730565        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730430         -991.548    -0.333
   6   3p1/2 -1/2   1   5      -1.70556358        -5200.802     0.333
   6   3p3/2  1/2  -2   2      -1.65730295          991.408     0.333
   6   3p1/2  1/2   1   2      -1.70556493         5200.941    -0.333
   6   3p3/2  3/2  -2   2      -1.65730160         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466200     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466176      2023733.581     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059811      -180158.102    -0.998
   7   2s1/2  1/2  -1   2     -43.01061367       180158.015     0.998
                                                     -0.087     0.000

   7   2p3/2 -3/2  -2   9     -35.61458954       -30275.981    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459358       -10091.794    -0.333
   7   2p1/2 -1/2   1   5     -36.13488700       -53013.436     0.332
   7   2p3/2  1/2  -2   2     -35.61459762        10092.188     0.333
   7   2p1/2  1/2   1   2     -36.13488305        53013.057    -0.332
   7   2p3/2  3/2  -2   2     -35.61460166        30275.966     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340068       -25413.920    -1.000
   7   3s1/2  1/2  -1   3      -3.95344062        25413.950     1.000
                                                      0.030    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457600        -3605.537    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458894        -1201.208    -0.334
   7   3p1/2 -1/2   1   5      -2.09616081        -6333.496     0.334
   7   3p3/2  1/2  -2   3      -2.03460189         1202.487     0.333
   7   3p1/2  1/2   1   3      -2.09614781         6332.210    -0.332
   7   3p3/2  3/2  -2   3      -2.03461484         3605.545     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.057
                                      (S)            -0.058
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000008

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957936     -2312162.186    -0.990
   8   1s1/2  1/2  -1   1    -430.21958045      2312162.149     0.990
                                                     -0.037     0.000

   8   2s1/2 -1/2  -1   7     -48.06393132      -209110.927    -0.998
   8   2s1/2  1/2  -1   3     -48.06415681       209109.672     0.998
                                                     -1.256     0.000

   8   2p3/2 -3/2  -2   9     -40.11864575       -35186.931    -0.998
   8   2p3/2 -1/2  -2   3     -40.11870462       -11726.201    -0.333
   8   2p1/2 -1/2   1   5     -40.75236172       -61886.244     0.332
   8   2p3/2  1/2  -2   3     -40.11876349        11731.684     0.332
   8   2p1/2  1/2   1   3     -40.75230415        61880.977    -0.331
   8   2p3/2  3/2  -2   2     -40.11882238        35186.718     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50176877       -29952.949    -1.000
   8   3s1/2  1/2  -1   3      -4.50229740        29953.496     1.000
                                                      0.547    -0.000

   8   3p3/2 -3/2  -2  14      -2.39409228        -4287.916    -1.000
   8   3p3/2 -1/2  -2   4      -2.39426275        -1421.334    -0.339
   8   3p1/2 -1/2   1   5      -2.47122176        -7576.405     0.339
   8   3p3/2  1/2  -2   3      -2.39443398         1437.476     0.327
   8   3p1/2  1/2   1   3      -2.47104975         7560.138    -0.327
   8   3p3/2  3/2  -2   3      -2.39460597         4288.040     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.742
                                      (S)            -0.745
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000050


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763872
                  INT       -0.0324763872     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000056517
                  INT       -0.0000056517     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001423
                  INT        0.0000001423     RAT   1.0000000001
 IT   2  charge   DNS       -0.0240483905
                  INT       -0.0240483905     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000177573
                  INT       -0.0000177573     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000033606
                  INT       -0.0000033606     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852574
                  INT        0.0010852574     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001143488
                  INT       -0.0001143488     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000022001
                  INT        0.0000022001     RAT   1.0000000000
 IT   4  charge   DNS        0.0152245928
                  INT        0.0152245928     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001260996
                  INT       -0.0001260996     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003705
                  INT       -0.0000003705     RAT   1.0000000001
 IT   5  charge   DNS       -0.0329302662
                  INT       -0.0329302662     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000065190
                  INT       -0.0000065190     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000002
                  INT        0.0000000002     RAT   1.0000001980
 IT   6  charge   DNS       -0.0499936738
                  INT       -0.0499936738     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000287883
                  INT       -0.0000287883     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000006138
                  INT        0.0000006138     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436158962
                  INT       -0.0436158962     RAT   1.0000000000
 IT   7  spin     DNS        0.0000013026
                  INT        0.0000013026     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000023906
                  INT       -0.0000023906     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277765742
                  INT       -0.0277765742     RAT   1.0000000000
 IT   8  spin     DNS        0.0001927498
                  INT        0.0001927498     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000119491
                  INT       -0.0000119491     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999986
 <SCF>:     TOTDOSEF    30.2881482335  TOTDOSEFX   30.2881482335

 <CHRDNS>:  TOTNOS       8.9999999986  DQ          -0.0000000014
 <CHRDNS>:  TOTDOS      30.2881482335  TOTDOSX     30.2881482335


 *******************************************************************************

 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    0.69920416


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.5605   1.5347    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0010   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0017  -0.0000  -0.00004 -0.00000    -0.06 v+c   -0.06
 E_band         1.28631183 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    2.6620   0.6619   -0.0007  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0222  -0.0003   0.00105 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5206   3.8965   -0.0227  -0.0003   0.00105 -0.00001    -0.08 v+c   -0.05
 E_band         2.21885697 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.17 s      0.16
  p    2.4758   0.7278   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0118  -0.0016   0.00040  0.00002     0.01 cor    0.16
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7903   4.9896   -0.0120  -0.0017   0.00040  0.00002    -0.16 v+c   -0.00
 E_band         2.86839085 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.27 s      0.33
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0084  -0.0033  -0.00073  0.00003     0.02 cor    0.33
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0083  -0.0034  -0.00073  0.00003    -0.25 v+c    0.08
 E_band         3.50216681 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.4919   1.5392    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0004  -0.0001   0.00004 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0002  -0.0001   0.00003  0.00000     0.04 v+c    0.04
 E_band         1.26495710 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0080  -0.0001  -0.00036  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0083  -0.0002  -0.00037  0.00000    -0.02 v+c   -0.01
 E_band         2.16196518 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.9745   0.7830    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0145   0.0006  -0.00047 -0.00002    -0.01 cor   -0.06
  f    0.3550   0.0657   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0150   0.0006  -0.00047 -0.00002     0.02 v+c   -0.03
 E_band         2.80457154 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0002   0.0001  -0.00000 -0.00000     0.43 s     -0.74
  p    1.9595   0.8148    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0178   0.0074   0.00248 -0.00010    -0.07 cor   -0.74
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0181   0.0075   0.00248 -0.00010     0.36 v+c   -0.39
 E_band         3.45571428 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0005           -0.00002
 E_band         4.88406452 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039335088793     
 <SCF>:   QEL    21.896544808848258     
 <SCF>:   QEL    22.989640223422597     
 <SCF>:   QEL    24.068281711755382     
 <SCF>:   QEL    13.011770443261373     
 <SCF>:   QEL    21.935751118079736     
 <SCF>:   QEL    23.026557472095305     
 <SCF>:   QEL    24.106877055405761     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688   0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  1.1156D-06     B =  4.1189D-07
     rms-error for type  2:  V =  2.9432D-07     B =  6.7667D-07
     rms-error for type  3:  V =  1.8245D-07     B =  3.1378D-06
     rms-error for type  4:  V =  3.6702D-07     B =  4.8217D-06
     rms-error for type  5:  V =  1.0882D-06     B =  6.5936D-07
     rms-error for type  6:  V =  3.6996D-07     B =  7.2056D-07
     rms-error for type  7:  V =  5.7953D-07     B =  8.8242D-07
     rms-error for type  8:  V =  1.1854D-06     B =  9.3441D-06
     iter. 178     average:  V =  1.1854D-06     B =  9.3441D-06

     execution time for last iteration        13.737 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 178 ERR 0.119E-05 0.934E-05 EF  0.69920  0.00000 D  30.288 M   0.0005  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622563     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266053     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031523     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590953     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204710     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738293
          Cr     4  24   2  p  3/2     -40.104701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823236      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823167       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162306       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162229        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238456        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238426        -1181.369    -0.333
   1   2p1/2 -1/2   1   6      -3.99470769        -6005.407     0.333
   1   2p3/2  1/2  -2   6      -3.96238396         1181.314     0.333
   1   2p1/2  1/2   1   2      -3.99470800         6005.463    -0.333
   1   2p3/2  3/2  -2   2      -3.96238365         3544.024     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    -355.62256290     -1761355.431    -0.992
   2   1s1/2  1/2  -1   1    -355.62256272      1761355.432     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321188      -154129.786    -0.999
   2   2s1/2  1/2  -1   2     -38.13320481       154129.824     0.999
                                                      0.038    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605631       -25846.431    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605443        -8615.574    -0.333
   2   2p1/2 -1/2   1   5     -31.68905273       -45067.951     0.332
   2   2p3/2  1/2  -2   7     -31.26605255         8615.382     0.333
   2   2p1/2  1/2   1   2     -31.68905457        45068.137    -0.332
   2   2p3/2  3/2  -2   2     -31.26605067        25846.438     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050697       -21222.666    -1.000
   2   3s1/2  1/2  -1   3      -3.37048651        21222.659     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.63848537        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847867         -989.247    -0.333
   2   3p1/2 -1/2   1   5      -1.68657465        -5187.327     0.333
   2   3p3/2  1/2  -2   3      -1.63847196          988.550     0.334
   2   3p1/2  1/2   1   3      -1.68658136         5188.026    -0.333
   2   3p3/2  3/2  -2   3      -1.63846525         2966.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.031
                                      (S)             0.031
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000014

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152348     -2023733.301    -0.991
   3   1s1/2  1/2  -1   1    -392.03152317      2023733.306     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.98691018      -180157.847    -0.998
   3   2s1/2  1/2  -1   2     -42.98687023       180158.067     0.998
                                                      0.219    -0.000

   3   2p3/2 -3/2  -2   9     -35.59096906       -30276.082    -0.998
   3   2p3/2 -1/2  -2   4     -35.59095856       -10092.545    -0.333
   3   2p1/2 -1/2   1   5     -36.11124044       -53012.989     0.332
   3   2p3/2  1/2  -2   3     -35.59094807        10091.522     0.333
   3   2p1/2  1/2   1   3     -36.11125072        53013.975    -0.332
   3   2p3/2  3/2  -2   2     -35.59093757        30276.119     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93371355       -25388.703    -1.000
   3   3s1/2  1/2  -1   3      -3.93360972        25388.634     1.000
                                                     -0.068     0.000

   3   3p3/2 -3/2  -2  14      -2.01609757        -3599.389    -1.000
   3   3p3/2 -1/2  -2   4      -2.01606366        -1201.471    -0.332
   3   3p1/2 -1/2   1   5      -2.07746220        -6320.695     0.332
   3   3p3/2  1/2  -2   3      -2.01602979         1198.125     0.335
   3   3p1/2  1/2   1   3      -2.07749617         6324.057    -0.335
   3   3p3/2  3/2  -2   3      -2.01599596         3599.373     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.156
                                      (S)             0.157
  *********************************************************


          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    -430.20471082     -2312159.487    -0.990
   4   1s1/2  1/2  -1   1    -430.20471003      2312159.503     0.990
                                                      0.016    -0.000

   4   2s1/2 -1/2  -1   7     -48.05012317      -209108.791    -0.998
   4   2s1/2  1/2  -1   3     -48.05002631       209109.329     0.998
                                                      0.538    -0.000

   4   2p3/2 -3/2  -2   9     -40.10473901       -35186.467    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471368       -11730.017    -0.333
   4   2p1/2 -1/2   1   5     -40.73828096       -61881.929     0.331
   4   2p3/2  1/2  -2   3     -40.10468836        11727.659     0.333
   4   2p1/2  1/2   1   3     -40.73830573        61884.195    -0.332
   4   2p3/2  3/2  -2   2     -40.10466303        35186.558     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48973081       -29940.198    -1.000
   4   3s1/2  1/2  -1   3      -4.48950304        29939.967     1.000
                                                     -0.231     0.000

   4   3p3/2 -3/2  -2  14      -2.38271647        -4284.495    -1.000
   4   3p3/2 -1/2  -2   4      -2.38264250        -1431.652    -0.331
   4   3p1/2 -1/2   1   5      -2.45927785        -7558.901     0.330
   4   3p3/2  1/2  -2   3      -2.38256867         1424.690     0.336
   4   3p1/2  1/2   1   3      -2.45935202         7565.914    -0.336
   4   3p3/2  3/2  -2   3      -2.38249498         4284.443     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.322
                                      (S)             0.323
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000027

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085491      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085512       345275.142     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831628       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831639        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924757        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924760        -1182.335    -0.333
   5   2p1/2 -1/2   1   6      -4.01160071        -6010.453     0.333
   5   2p3/2  1/2  -2   2      -3.97924763         1182.341     0.333
   5   2p1/2  1/2   1   2      -4.01160068         6010.447    -0.333
   5   2p3/2  3/2  -2   1      -3.97924767         3547.015     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    -355.64714891     -1761353.787    -0.992
   6   1s1/2  1/2  -1   1    -355.64714854      1761353.789     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980883      -154128.746    -0.999
   6   2s1/2  1/2  -1   2     -38.15980765       154128.751     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244303       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244266        -8615.319    -0.333
   6   2p1/2 -1/2   1   5     -31.71543180       -45067.072     0.332
   6   2p3/2  1/2  -2   7     -31.29244230         8615.282     0.333
   6   2p1/2  1/2   1   2     -31.71543216        45067.109    -0.332
   6   2p3/2  3/2  -2   2     -31.29244194        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107236       -21256.182    -1.000
   6   3s1/2  1/2  -1   2      -3.39106849        21256.185     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730569        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730432         -991.549    -0.333
   6   3p1/2 -1/2   1   5      -1.70556358        -5200.801     0.333
   6   3p3/2  1/2  -2   2      -1.65730294          991.407     0.333
   6   3p1/2  1/2   1   2      -1.70556494         5200.942    -0.333
   6   3p3/2  3/2  -2   2      -1.65730157         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466204     -2023733.582    -0.991
   7   1s1/2  1/2  -1   1    -392.05466181      2023733.581     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059828      -180158.101    -0.998
   7   2s1/2  1/2  -1   2     -43.01061358       180158.016     0.998
                                                     -0.086     0.000

   7   2p3/2 -3/2  -2   9     -35.61458968       -30275.981    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459366       -10091.797    -0.333
   7   2p1/2 -1/2   1   5     -36.13488701       -53013.433     0.332
   7   2p3/2  1/2  -2   2     -35.61459763        10092.185     0.333
   7   2p1/2  1/2   1   2     -36.13488312        53013.061    -0.332
   7   2p3/2  3/2  -2   2     -35.61460161        30275.967     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340100       -25413.920    -1.000
   7   3s1/2  1/2  -1   3      -3.95344030        25413.950     1.000
                                                      0.030    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457631        -3605.537    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458905        -1201.218    -0.334
   7   3p1/2 -1/2   1   5      -2.09616071        -6333.486     0.334
   7   3p3/2  1/2  -2   3      -2.03460179         1202.477     0.333
   7   3p1/2  1/2   1   3      -2.09614792         6332.220    -0.332
   7   3p3/2  3/2  -2   3      -2.03461453         3605.545     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.057
                                      (S)            -0.057
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000008

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957907     -2312162.185    -0.990
   8   1s1/2  1/2  -1   1    -430.21958014      2312162.149     0.990
                                                     -0.036     0.000

   8   2s1/2 -1/2  -1   7     -48.06393339      -209110.915    -0.998
   8   2s1/2  1/2  -1   3     -48.06415460       209109.683     0.998
                                                     -1.232     0.000

   8   2p3/2 -3/2  -2   9     -40.11864733       -35186.928    -0.998
   8   2p3/2 -1/2  -2   3     -40.11870508       -11726.253    -0.333
   8   2p1/2 -1/2   1   5     -40.75236107       -61886.194     0.332
   8   2p3/2  1/2  -2   3     -40.11876284        11731.632     0.332
   8   2p1/2  1/2   1   3     -40.75230459        61881.027    -0.331
   8   2p3/2  3/2  -2   2     -40.11882060        35186.720     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50177380       -29952.954    -1.000
   8   3s1/2  1/2  -1   3      -4.50229236        29953.491     1.000
                                                      0.537    -0.000

   8   3p3/2 -3/2  -2  14      -2.39409718        -4287.918    -1.000
   8   3p3/2 -1/2  -2   4      -2.39426441        -1421.485    -0.339
   8   3p1/2 -1/2   1   5      -2.47122009        -7576.253     0.339
   8   3p3/2  1/2  -2   3      -2.39443237         1437.320     0.327
   8   3p1/2  1/2   1   3      -2.47105135         7560.296    -0.327
   8   3p3/2  3/2  -2   3      -2.39460107         4288.039     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.727
                                      (S)            -0.731
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000049


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763872
                  INT       -0.0324763872     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000055504
                  INT       -0.0000055504     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001398
                  INT        0.0000001398     RAT   0.9999999998
 IT   2  charge   DNS       -0.0240483816
                  INT       -0.0240483816     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000174387
                  INT       -0.0000174387     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000032980
                  INT       -0.0000032980     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852591
                  INT        0.0010852591     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001119318
                  INT       -0.0001119318     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000021441
                  INT        0.0000021441     RAT   1.0000000000
 IT   4  charge   DNS        0.0152245959
                  INT        0.0152245959     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001236012
                  INT       -0.0001236012     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003659
                  INT       -0.0000003659     RAT   1.0000000001
 IT   5  charge   DNS       -0.0329302660
                  INT       -0.0329302660     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000063934
                  INT       -0.0000063934     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000003
                  INT        0.0000000003     RAT   0.9999999809
 IT   6  charge   DNS       -0.0499936734
                  INT       -0.0499936734     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000282508
                  INT       -0.0000282508     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000005982
                  INT        0.0000005982     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436158994
                  INT       -0.0436158994     RAT   1.0000000000
 IT   7  spin     DNS        0.0000012074
                  INT        0.0000012074     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000023483
                  INT       -0.0000023483     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277765879
                  INT       -0.0277765879     RAT   1.0000000000
 IT   8  spin     DNS        0.0001888488
                  INT        0.0001888488     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000117205
                  INT       -0.0000117205     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999991
 <SCF>:     TOTDOSEF    30.2881472928  TOTDOSEFX   30.2881472928

 <CHRDNS>:  TOTNOS       8.9999999991  DQ          -0.0000000009
 <CHRDNS>:  TOTDOS      30.2881472928  TOTDOSX     30.2881472928


 *******************************************************************************

 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    0.69920416


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.5605   1.5347    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0009   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0017  -0.0000  -0.00004 -0.00000    -0.06 v+c   -0.06
 E_band         1.28631182 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    2.6620   0.6619   -0.0007  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0218  -0.0003   0.00103 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5206   3.8965   -0.0223  -0.0003   0.00103 -0.00001    -0.08 v+c   -0.05
 E_band         2.21885698 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.17 s      0.16
  p    2.4758   0.7278   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0116  -0.0016   0.00040  0.00002     0.01 cor    0.16
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7902   4.9896   -0.0118  -0.0017   0.00040  0.00002    -0.16 v+c   -0.00
 E_band         2.86839084 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.26 s      0.32
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0082  -0.0032  -0.00071  0.00003     0.02 cor    0.32
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0081  -0.0033  -0.00071  0.00003    -0.24 v+c    0.08
 E_band         3.50216682 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.4919   1.5392    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0004  -0.0001   0.00003 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0002  -0.0001   0.00003  0.00000     0.04 v+c    0.04
 E_band         1.26495712 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0078  -0.0001  -0.00036  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0082  -0.0002  -0.00037  0.00000    -0.02 v+c   -0.01
 E_band         2.16196519 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.9745   0.7830    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0142   0.0006  -0.00046 -0.00002    -0.01 cor   -0.06
  f    0.3550   0.0657   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0146   0.0005  -0.00046 -0.00002     0.02 v+c   -0.03
 E_band         2.80457153 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0002   0.0001  -0.00000 -0.00000     0.42 s     -0.73
  p    1.9595   0.8148    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0174   0.0072   0.00244 -0.00010    -0.07 cor   -0.73
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0177   0.0074   0.00243 -0.00010     0.35 v+c   -0.38
 E_band         3.45571434 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0005           -0.00002
 E_band         4.88406453 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039275821006     
 <SCF>:   QEL    21.896544825452899     
 <SCF>:   QEL    22.989640226253410     
 <SCF>:   QEL    24.068281749242388     
 <SCF>:   QEL    13.011770504823858     
 <SCF>:   QEL    21.935751114866498     
 <SCF>:   QEL    23.026557435202928     
 <SCF>:   QEL    24.106877142863016     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  1.2511D-06     B =  5.0878D-07
     rms-error for type  2:  V =  6.1897D-07     B =  7.7372D-07
     rms-error for type  3:  V =  5.6259D-07     B =  1.7583D-06
     rms-error for type  4:  V =  7.2151D-07     B =  5.1325D-06
     rms-error for type  5:  V =  1.4537D-06     B =  5.9265D-07
     rms-error for type  6:  V =  6.7683D-07     B =  5.6572D-07
     rms-error for type  7:  V =  5.4300D-07     B =  1.3092D-06
     rms-error for type  8:  V =  3.4667D-07     B =  8.7586D-06
     iter. 179     average:  V =  1.4537D-06     B =  8.7586D-06

     execution time for last iteration        13.790 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 179 ERR 0.145E-05 0.876E-05 EF  0.69920  0.00000 D  30.288 M   0.0005  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622563     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266053     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031523     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590953     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204710     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738293
          Cr     4  24   2  p  3/2     -40.104701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823237      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823168       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162304       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162228        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238455        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238424        -1181.369    -0.333
   1   2p1/2 -1/2   1   6      -3.99470768        -6005.407     0.333
   1   2p3/2  1/2  -2   6      -3.96238394         1181.314     0.333
   1   2p1/2  1/2   1   2      -3.99470798         6005.462    -0.333
   1   2p3/2  3/2  -2   2      -3.96238364         3544.024     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    -355.62256290     -1761355.431    -0.992
   2   1s1/2  1/2  -1   1    -355.62256274      1761355.432     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321186      -154129.786    -0.999
   2   2s1/2  1/2  -1   2     -38.13320483       154129.824     0.999
                                                      0.038    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605630       -25846.431    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605443        -8615.574    -0.333
   2   2p1/2 -1/2   1   5     -31.68905273       -45067.952     0.332
   2   2p3/2  1/2  -2   7     -31.26605256         8615.382     0.333
   2   2p1/2  1/2   1   2     -31.68905457        45068.137    -0.332
   2   2p3/2  3/2  -2   2     -31.26605069        25846.438     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050691       -21222.666    -1.000
   2   3s1/2  1/2  -1   3      -3.37048657        21222.659     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.63848532        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847864         -989.245    -0.333
   2   3p1/2 -1/2   1   5      -1.68657466        -5187.329     0.333
   2   3p3/2  1/2  -2   3      -1.63847197          988.552     0.334
   2   3p1/2  1/2   1   3      -1.68658134         5188.024    -0.333
   2   3p3/2  3/2  -2   3      -1.63846531         2966.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.031
                                      (S)             0.031
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000014

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152350     -2023733.301    -0.991
   3   1s1/2  1/2  -1   1    -392.03152319      2023733.306     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.98690996      -180157.849    -0.998
   3   2s1/2  1/2  -1   2     -42.98687048       180158.065     0.998
                                                      0.217    -0.000

   3   2p3/2 -3/2  -2   9     -35.59096889       -30276.082    -0.998
   3   2p3/2 -1/2  -2   4     -35.59095852       -10092.539    -0.333
   3   2p1/2 -1/2   1   5     -36.11124052       -53012.995     0.332
   3   2p3/2  1/2  -2   3     -35.59094814        10091.528     0.333
   3   2p1/2  1/2   1   3     -36.11125067        53013.969    -0.332
   3   2p3/2  3/2  -2   2     -35.59093777        30276.119     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93371295       -25388.702    -1.000
   3   3s1/2  1/2  -1   3      -3.93361033        25388.635     1.000
                                                     -0.068     0.000

   3   3p3/2 -3/2  -2  14      -2.01609698        -3599.389    -1.000
   3   3p3/2 -1/2  -2   4      -2.01606347        -1201.451    -0.332
   3   3p1/2 -1/2   1   5      -2.07746240        -6320.714     0.332
   3   3p3/2  1/2  -2   3      -2.01602999         1198.144     0.335
   3   3p1/2  1/2   1   3      -2.07749597         6324.037    -0.334
   3   3p3/2  3/2  -2   3      -2.01599656         3599.373     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.154
                                      (S)             0.155
  *********************************************************


          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    -430.20471083     -2312159.487    -0.990
   4   1s1/2  1/2  -1   1    -430.20471004      2312159.503     0.990
                                                      0.016    -0.000

   4   2s1/2 -1/2  -1   7     -48.05012272      -209108.794    -0.998
   4   2s1/2  1/2  -1   3     -48.05002677       209109.326     0.998
                                                      0.533    -0.000

   4   2p3/2 -3/2  -2   9     -40.10473867       -35186.468    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471358       -11730.006    -0.333
   4   2p1/2 -1/2   1   5     -40.73828108       -61881.939     0.331
   4   2p3/2  1/2  -2   3     -40.10468849        11727.670     0.333
   4   2p1/2  1/2   1   3     -40.73830562        61884.184    -0.332
   4   2p3/2  3/2  -2   2     -40.10466340        35186.558     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48972975       -29940.197    -1.000
   4   3s1/2  1/2  -1   3      -4.48950410        29939.968     1.000
                                                     -0.229     0.000

   4   3p3/2 -3/2  -2  14      -2.38271544        -4284.494    -1.000
   4   3p3/2 -1/2  -2   4      -2.38264216        -1431.619    -0.331
   4   3p1/2 -1/2   1   5      -2.45927819        -7558.934     0.330
   4   3p3/2  1/2  -2   3      -2.38256901         1424.722     0.336
   4   3p1/2  1/2   1   3      -2.45935167         7565.882    -0.336
   4   3p3/2  3/2  -2   3      -2.38249601         4284.443     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.319
                                      (S)             0.320
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000026

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085494      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085514       345275.142     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831630       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831640        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924759        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924762        -1182.335    -0.333
   5   2p1/2 -1/2   1   6      -4.01160072        -6010.453     0.333
   5   2p3/2  1/2  -2   2      -3.97924765         1182.341     0.333
   5   2p1/2  1/2   1   2      -4.01160069         6010.447    -0.333
   5   2p3/2  3/2  -2   1      -3.97924768         3547.015     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    -355.64714890     -1761353.787    -0.992
   6   1s1/2  1/2  -1   1    -355.64714853      1761353.789     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980884      -154128.746    -0.999
   6   2s1/2  1/2  -1   2     -38.15980765       154128.751     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244303       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244266        -8615.319    -0.333
   6   2p1/2 -1/2   1   5     -31.71543179       -45067.072     0.332
   6   2p3/2  1/2  -2   7     -31.29244230         8615.282     0.333
   6   2p1/2  1/2   1   2     -31.71543216        45067.109    -0.332
   6   2p3/2  3/2  -2   2     -31.29244193        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107237       -21256.182    -1.000
   6   3s1/2  1/2  -1   2      -3.39106848        21256.185     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730570        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730432         -991.550    -0.333
   6   3p1/2 -1/2   1   5      -1.70556358        -5200.801     0.333
   6   3p3/2  1/2  -2   2      -1.65730294          991.407     0.333
   6   3p1/2  1/2   1   2      -1.70556495         5200.943    -0.333
   6   3p3/2  3/2  -2   2      -1.65730157         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466203     -2023733.582    -0.991
   7   1s1/2  1/2  -1   1    -392.05466180      2023733.581     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059833      -180158.101    -0.998
   7   2s1/2  1/2  -1   2     -43.01061353       180158.016     0.998
                                                     -0.085     0.000

   7   2p3/2 -3/2  -2   9     -35.61458972       -30275.981    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459367       -10091.799    -0.333
   7   2p1/2 -1/2   1   5     -36.13488700       -53013.432     0.332
   7   2p3/2  1/2  -2   7     -35.61459762        10092.184     0.333
   7   2p1/2  1/2   1   2     -36.13488314        53013.062    -0.332
   7   2p3/2  3/2  -2   2     -35.61460156        30275.967     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340115       -25413.920    -1.000
   7   3s1/2  1/2  -1   3      -3.95344016        25413.950     1.000
                                                      0.030    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457645        -3605.537    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458909        -1201.223    -0.334
   7   3p1/2 -1/2   1   5      -2.09616067        -6333.481     0.334
   7   3p3/2  1/2  -2   3      -2.03460174         1202.472     0.333
   7   3p1/2  1/2   1   3      -2.09614797         6332.225    -0.332
   7   3p3/2  3/2  -2   3      -2.03461440         3605.545     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.056
                                      (S)            -0.056
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000008

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957901     -2312162.185    -0.990
   8   1s1/2  1/2  -1   1    -430.21958007      2312162.149     0.990
                                                     -0.036     0.000

   8   2s1/2 -1/2  -1   7     -48.06393428      -209110.910    -0.998
   8   2s1/2  1/2  -1   3     -48.06415365       209109.688     0.998
                                                     -1.221     0.000

   8   2p3/2 -3/2  -2   9     -40.11864802       -35186.928    -0.998
   8   2p3/2 -1/2  -2   3     -40.11870529       -11726.276    -0.333
   8   2p1/2 -1/2   1   5     -40.75236080       -61886.172     0.332
   8   2p3/2  1/2  -2   3     -40.11876257        11731.609     0.332
   8   2p1/2  1/2   1   3     -40.75230479        61881.048    -0.331
   8   2p3/2  3/2  -2   2     -40.11881986        35186.721     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50177595       -29952.956    -1.000
   8   3s1/2  1/2  -1   3      -4.50229020        29953.489     1.000
                                                      0.533    -0.000

   8   3p3/2 -3/2  -2  14      -2.39409927        -4287.918    -1.000
   8   3p3/2 -1/2  -2   4      -2.39426512        -1421.549    -0.339
   8   3p1/2 -1/2   1   5      -2.47121937        -7576.188     0.339
   8   3p3/2  1/2  -2   3      -2.39443168         1437.252     0.327
   8   3p1/2  1/2   1   3      -2.47105204         7560.364    -0.327
   8   3p3/2  3/2  -2   3      -2.39459897         4288.039     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.721
                                      (S)            -0.724
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000049


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763873
                  INT       -0.0324763873     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000055069
                  INT       -0.0000055069     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001387
                  INT        0.0000001387     RAT   0.9999999996
 IT   2  charge   DNS       -0.0240483781
                  INT       -0.0240483781     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000173019
                  INT       -0.0000173019     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000032712
                  INT       -0.0000032712     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852602
                  INT        0.0010852602     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001109102
                  INT       -0.0001109102     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000021208
                  INT        0.0000021208     RAT   1.0000000000
 IT   4  charge   DNS        0.0152245971
                  INT        0.0152245971     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001225383
                  INT       -0.0001225383     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003637
                  INT       -0.0000003637     RAT   1.0000000001
 IT   5  charge   DNS       -0.0329302660
                  INT       -0.0329302660     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000063399
                  INT       -0.0000063399     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000004
                  INT        0.0000000004     RAT   0.9999999287
 IT   6  charge   DNS       -0.0499936729
                  INT       -0.0499936729     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000280209
                  INT       -0.0000280209     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000005917
                  INT        0.0000005917     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436159006
                  INT       -0.0436159006     RAT   1.0000000000
 IT   7  spin     DNS        0.0000011685
                  INT        0.0000011685     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000023301
                  INT       -0.0000023301     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277765936
                  INT       -0.0277765936     RAT   1.0000000000
 IT   8  spin     DNS        0.0001871919
                  INT        0.0001871919     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000116227
                  INT       -0.0000116227     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000033
 <SCF>:     TOTDOSEF    30.2881468888  TOTDOSEFX   30.2881468888

 <CHRDNS>:  TOTNOS       9.0000000033  DQ           0.0000000033
 <CHRDNS>:  TOTDOS      30.2881468888  TOTDOSX     30.2881468888


 *******************************************************************************

 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    0.69920416


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.5605   1.5347    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0009   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0016  -0.0000  -0.00004 -0.00000    -0.06 v+c   -0.06
 E_band         1.28631181 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    2.6620   0.6619   -0.0007  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0216  -0.0003   0.00102 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5206   3.8965   -0.0221  -0.0003   0.00102 -0.00001    -0.08 v+c   -0.05
 E_band         2.21885697 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.17 s      0.15
  p    2.4758   0.7278   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0115  -0.0016   0.00039  0.00002     0.01 cor    0.15
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7902   4.9896   -0.0117  -0.0016   0.00039  0.00002    -0.15 v+c   -0.00
 E_band         2.86839085 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.26 s      0.32
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0081  -0.0032  -0.00071  0.00003     0.02 cor    0.32
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0081  -0.0033  -0.00070  0.00003    -0.24 v+c    0.08
 E_band         3.50216682 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.4919   1.5392    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0004  -0.0001   0.00003 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0002  -0.0001   0.00003  0.00000     0.04 v+c    0.04
 E_band         1.26495713 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0077  -0.0001  -0.00035  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0081  -0.0002  -0.00036  0.00000    -0.02 v+c   -0.01
 E_band         2.16196520 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.9745   0.7830    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0141   0.0006  -0.00045 -0.00002    -0.01 cor   -0.06
  f    0.3550   0.0657   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0145   0.0005  -0.00046 -0.00002     0.02 v+c   -0.03
 E_band         2.80457152 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0002   0.0001  -0.00000 -0.00000     0.42 s     -0.72
  p    1.9595   0.8148    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0172   0.0072   0.00242 -0.00010    -0.07 cor   -0.72
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0175   0.0073   0.00241 -0.00010     0.35 v+c   -0.38
 E_band         3.45571437 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0005           -0.00002
 E_band         4.88406454 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039237420202     
 <SCF>:   QEL    21.896544818958045     
 <SCF>:   QEL    22.989640237197658     
 <SCF>:   QEL    24.068281753862841     
 <SCF>:   QEL    13.011770546431899     
 <SCF>:   QEL    21.935751128875324     
 <SCF>:   QEL    23.026557420641417     
 <SCF>:   QEL    24.106877180554541     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  1.4358D-06     B =  5.4550D-07
     rms-error for type  2:  V =  7.9091D-07     B =  8.3632D-07
     rms-error for type  3:  V =  8.7021D-07     B =  1.3074D-06
     rms-error for type  4:  V =  1.0078D-06     B =  5.1744D-06
     rms-error for type  5:  V =  1.5150D-06     B =  5.8719D-07
     rms-error for type  6:  V =  6.9157D-07     B =  5.5617D-07
     rms-error for type  7:  V =  7.7014D-07     B =  1.4693D-06
     rms-error for type  8:  V =  4.2875D-07     B =  8.6094D-06
     iter. 180     average:  V =  1.5150D-06     B =  8.6094D-06

     execution time for last iteration        13.733 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 180 ERR 0.152E-05 0.861E-05 EF  0.69920 -0.00000 D  30.288 M   0.0005  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622563     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031523     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590953     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204710     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738293
          Cr     4  24   2  p  3/2     -40.104701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823238      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823169       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162304       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162228        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238455        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238425        -1181.369    -0.333
   1   2p1/2 -1/2   1   6      -3.99470768        -6005.407     0.333
   1   2p3/2  1/2  -2   6      -3.96238395         1181.314     0.333
   1   2p1/2  1/2   1   2      -3.99470799         6005.462    -0.333
   1   2p3/2  3/2  -2   2      -3.96238365         3544.024     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    -355.62256293     -1761355.431    -0.992
   2   1s1/2  1/2  -1   1    -355.62256276      1761355.432     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321186      -154129.786    -0.999
   2   2s1/2  1/2  -1   2     -38.13320485       154129.824     0.999
                                                      0.038    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605630       -25846.431    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605444        -8615.574    -0.333
   2   2p1/2 -1/2   1   5     -31.68905275       -45067.952     0.332
   2   2p3/2  1/2  -2   7     -31.26605257         8615.383     0.333
   2   2p1/2  1/2   1   2     -31.68905458        45068.136    -0.332
   2   2p3/2  3/2  -2   2     -31.26605071        25846.438     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050687       -21222.666    -1.000
   2   3s1/2  1/2  -1   3      -3.37048660        21222.659     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.63848528        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847863         -989.243    -0.333
   2   3p1/2 -1/2   1   5      -1.68657467        -5187.331     0.333
   2   3p3/2  1/2  -2   3      -1.63847199          988.553     0.334
   2   3p1/2  1/2   1   3      -1.68658133         5188.023    -0.333
   2   3p3/2  3/2  -2   3      -1.63846534         2966.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.031
                                      (S)             0.031
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000014

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152353     -2023733.301    -0.991
   3   1s1/2  1/2  -1   1    -392.03152322      2023733.306     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.98690988      -180157.849    -0.998
   3   2s1/2  1/2  -1   2     -42.98687058       180158.065     0.998
                                                      0.216    -0.000

   3   2p3/2 -3/2  -2   9     -35.59096883       -30276.082    -0.998
   3   2p3/2 -1/2  -2   4     -35.59095850       -10092.537    -0.333
   3   2p1/2 -1/2   1   5     -36.11124055       -53012.997     0.332
   3   2p3/2  1/2  -2   3     -35.59094818        10091.530     0.333
   3   2p1/2  1/2   1   3     -36.11125066        53013.967    -0.332
   3   2p3/2  3/2  -2   2     -35.59093786        30276.118     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93371270       -25388.702    -1.000
   3   3s1/2  1/2  -1   3      -3.93361057        25388.635     1.000
                                                     -0.067     0.000

   3   3p3/2 -3/2  -2  14      -2.01609674        -3599.389    -1.000
   3   3p3/2 -1/2  -2   4      -2.01606339        -1201.443    -0.332
   3   3p1/2 -1/2   1   5      -2.07746248        -6320.722     0.332
   3   3p3/2  1/2  -2   3      -2.01603007         1198.152     0.335
   3   3p1/2  1/2   1   3      -2.07749589         6324.029    -0.334
   3   3p3/2  3/2  -2   3      -2.01599680         3599.373     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.153
                                      (S)             0.154
  *********************************************************


          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    -430.20471086     -2312159.487    -0.990
   4   1s1/2  1/2  -1   1    -430.20471007      2312159.503     0.990
                                                      0.016    -0.000

   4   2s1/2 -1/2  -1   7     -48.05012254      -209108.795    -0.998
   4   2s1/2  1/2  -1   3     -48.05002699       209109.325     0.998
                                                      0.530    -0.000

   4   2p3/2 -3/2  -2   9     -40.10473853       -35186.468    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471354       -11730.001    -0.333
   4   2p1/2 -1/2   1   5     -40.73828115       -61881.944     0.331
   4   2p3/2  1/2  -2   3     -40.10468855        11727.674     0.333
   4   2p1/2  1/2   1   3     -40.73830558        61884.180    -0.332
   4   2p3/2  3/2  -2   2     -40.10466357        35186.557     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48972929       -29940.197    -1.000
   4   3s1/2  1/2  -1   3      -4.48950457        29939.969     1.000
                                                     -0.228     0.000

   4   3p3/2 -3/2  -2  14      -2.38271499        -4284.494    -1.000
   4   3p3/2 -1/2  -2   4      -2.38264201        -1431.605    -0.331
   4   3p1/2 -1/2   1   5      -2.45927834        -7558.948     0.330
   4   3p3/2  1/2  -2   3      -2.38256916         1424.736     0.336
   4   3p1/2  1/2   1   3      -2.45935152         7565.868    -0.336
   4   3p3/2  3/2  -2   3      -2.38249646         4284.443     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.318
                                      (S)             0.319
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000026

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085493      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085513       345275.142     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831630       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831640        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924758        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924761        -1182.335    -0.333
   5   2p1/2 -1/2   1   6      -4.01160072        -6010.453     0.333
   5   2p3/2  1/2  -2   2      -3.97924764         1182.341     0.333
   5   2p1/2  1/2   1   2      -4.01160069         6010.447    -0.333
   5   2p3/2  3/2  -2   1      -3.97924768         3547.015     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    -355.64714889     -1761353.787    -0.992
   6   1s1/2  1/2  -1   1    -355.64714853      1761353.789     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980883      -154128.746    -0.999
   6   2s1/2  1/2  -1   2     -38.15980764       154128.751     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244302       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244266        -8615.319    -0.333
   6   2p1/2 -1/2   1   5     -31.71543179       -45067.072     0.332
   6   2p3/2  1/2  -2   7     -31.29244229         8615.282     0.333
   6   2p1/2  1/2   1   2     -31.71543215        45067.109    -0.332
   6   2p3/2  3/2  -2   2     -31.29244193        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107237       -21256.182    -1.000
   6   3s1/2  1/2  -1   2      -3.39106847        21256.185     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730570        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730432         -991.550    -0.333
   6   3p1/2 -1/2   1   5      -1.70556358        -5200.801     0.333
   6   3p3/2  1/2  -2   2      -1.65730294          991.407     0.333
   6   3p1/2  1/2   1   2      -1.70556495         5200.943    -0.333
   6   3p3/2  3/2  -2   2      -1.65730156         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466203     -2023733.582    -0.991
   7   1s1/2  1/2  -1   1    -392.05466180      2023733.581     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059836      -180158.101    -0.998
   7   2s1/2  1/2  -1   2     -43.01061350       180158.016     0.998
                                                     -0.085     0.000

   7   2p3/2 -3/2  -2   9     -35.61458974       -30275.981    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459367       -10091.800    -0.333
   7   2p1/2 -1/2   1   5     -36.13488699       -53013.431     0.332
   7   2p3/2  1/2  -2   7     -35.61459761        10092.183     0.333
   7   2p1/2  1/2   1   2     -36.13488314        53013.063    -0.332
   7   2p3/2  3/2  -2   2     -35.61460154        30275.967     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340122       -25413.920    -1.000
   7   3s1/2  1/2  -1   3      -3.95344009        25413.950     1.000
                                                      0.029    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457652        -3605.537    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458912        -1201.225    -0.334
   7   3p1/2 -1/2   1   5      -2.09616064        -6333.479     0.334
   7   3p3/2  1/2  -2   3      -2.03460172         1202.470     0.333
   7   3p1/2  1/2   1   3      -2.09614799         6332.227    -0.332
   7   3p3/2  3/2  -2   3      -2.03461433         3605.545     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.056
                                      (S)            -0.056
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000007

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957902     -2312162.185    -0.990
   8   1s1/2  1/2  -1   1    -430.21958007      2312162.150     0.990
                                                     -0.036     0.000

   8   2s1/2 -1/2  -1   7     -48.06393470      -209110.908    -0.998
   8   2s1/2  1/2  -1   3     -48.06415324       209109.691     0.998
                                                     -1.217     0.000

   8   2p3/2 -3/2  -2   9     -40.11864835       -35186.927    -0.998
   8   2p3/2 -1/2  -2   3     -40.11870540       -11726.286    -0.333
   8   2p1/2 -1/2   1   5     -40.75236070       -61886.163     0.332
   8   2p3/2  1/2  -2   3     -40.11876246        11731.599     0.332
   8   2p1/2  1/2   1   3     -40.75230490        61881.058    -0.331
   8   2p3/2  3/2  -2   2     -40.11881953        35186.722     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50177692       -29952.957    -1.000
   8   3s1/2  1/2  -1   3      -4.50228923        29953.488     1.000
                                                      0.531    -0.000

   8   3p3/2 -3/2  -2  14      -2.39410022        -4287.918    -1.000
   8   3p3/2 -1/2  -2   4      -2.39426544        -1421.578    -0.339
   8   3p1/2 -1/2   1   5      -2.47121905        -7576.158     0.339
   8   3p3/2  1/2  -2   3      -2.39443137         1437.222     0.327
   8   3p1/2  1/2   1   3      -2.47105235         7560.394    -0.327
   8   3p3/2  3/2  -2   3      -2.39459803         4288.038     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.718
                                      (S)            -0.722
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000049


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763874
                  INT       -0.0324763874     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000054867
                  INT       -0.0000054867     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001382
                  INT        0.0000001382     RAT   0.9999999999
 IT   2  charge   DNS       -0.0240483769
                  INT       -0.0240483769     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000172379
                  INT       -0.0000172379     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000032591
                  INT       -0.0000032591     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852601
                  INT        0.0010852601     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001104635
                  INT       -0.0001104635     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000021112
                  INT        0.0000021112     RAT   1.0000000000
 IT   4  charge   DNS        0.0152245976
                  INT        0.0152245976     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001220628
                  INT       -0.0001220628     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003626
                  INT       -0.0000003626     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329302660
                  INT       -0.0329302660     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000063157
                  INT       -0.0000063157     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000004
                  INT        0.0000000004     RAT   1.0000000719
 IT   6  charge   DNS       -0.0499936730
                  INT       -0.0499936730     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000279159
                  INT       -0.0000279159     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000005890
                  INT        0.0000005890     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436159009
                  INT       -0.0436159009     RAT   1.0000000000
 IT   7  spin     DNS        0.0000011544
                  INT        0.0000011544     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000023215
                  INT       -0.0000023215     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277765959
                  INT       -0.0277765959     RAT   1.0000000000
 IT   8  spin     DNS        0.0001864594
                  INT        0.0001864594     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000115787
                  INT       -0.0000115787     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999957
 <SCF>:     TOTDOSEF    30.2881469459  TOTDOSEFX   30.2881469459

 <CHRDNS>:  TOTNOS       8.9999999957  DQ          -0.0000000043
 <CHRDNS>:  TOTDOS      30.2881469459  TOTDOSX     30.2881469459


 *******************************************************************************

 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    0.69920416


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.5605   1.5347    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0009   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0016  -0.0000  -0.00004 -0.00000    -0.06 v+c   -0.06
 E_band         1.28631181 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    2.6620   0.6619   -0.0007  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0215  -0.0003   0.00102 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5206   3.8965   -0.0220  -0.0003   0.00101 -0.00001    -0.08 v+c   -0.05
 E_band         2.21885698 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.16 s      0.15
  p    2.4758   0.7278   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0115  -0.0016   0.00039  0.00002     0.01 cor    0.15
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7902   4.9896   -0.0117  -0.0016   0.00039  0.00002    -0.15 v+c   -0.00
 E_band         2.86839084 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.26 s      0.32
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0081  -0.0032  -0.00070  0.00003     0.02 cor    0.32
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0080  -0.0033  -0.00070  0.00003    -0.24 v+c    0.08
 E_band         3.50216682 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.4919   1.5392    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0004  -0.0001   0.00003 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0002  -0.0001   0.00003  0.00000     0.04 v+c    0.04
 E_band         1.26495713 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0077  -0.0001  -0.00035  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0080  -0.0001  -0.00036  0.00000    -0.02 v+c   -0.01
 E_band         2.16196520 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.9745   0.7830    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0140   0.0006  -0.00045 -0.00002    -0.01 cor   -0.06
  f    0.3550   0.0657   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0144   0.0005  -0.00046 -0.00002     0.02 v+c   -0.03
 E_band         2.80457153 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0002   0.0001  -0.00000 -0.00000     0.41 s     -0.72
  p    1.9595   0.8148    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0172   0.0072   0.00241 -0.00010    -0.07 cor   -0.72
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0175   0.0073   0.00240 -0.00010     0.34 v+c   -0.37
 E_band         3.45571438 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0005           -0.00002
 E_band         4.88406454 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039243008930     
 <SCF>:   QEL    21.896544823403048     
 <SCF>:   QEL    22.989640229173769     
 <SCF>:   QEL    24.068281741169400     
 <SCF>:   QEL    13.011770541071510     
 <SCF>:   QEL    21.935751125505274     
 <SCF>:   QEL    23.026557427624983     
 <SCF>:   QEL    24.106877189585102     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688   0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  1.4463D-06     B =  5.5561D-07
     rms-error for type  2:  V =  8.6239D-07     B =  8.3755D-07
     rms-error for type  3:  V =  8.3096D-07     B =  1.1822D-06
     rms-error for type  4:  V =  9.0500D-07     B =  5.1926D-06
     rms-error for type  5:  V =  1.6024D-06     B =  5.8810D-07
     rms-error for type  6:  V =  7.3394D-07     B =  5.6544D-07
     rms-error for type  7:  V =  7.2697D-07     B =  1.5061D-06
     rms-error for type  8:  V =  4.7752D-07     B =  8.5462D-06
     iter. 181     average:  V =  1.6024D-06     B =  8.5462D-06

     execution time for last iteration        13.744 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 181 ERR 0.160E-05 0.855E-05 EF  0.69920  0.00000 D  30.288 M   0.0005  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622563     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031524     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204711     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823249      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823181       345271.653     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162306       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162231        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238457        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238428        -1181.368    -0.333
   1   2p1/2 -1/2   1   6      -3.99470772        -6005.408     0.333
   1   2p3/2  1/2  -2   6      -3.96238398         1181.314     0.333
   1   2p1/2  1/2   1   2      -3.99470801         6005.462    -0.333
   1   2p3/2  3/2  -2   2      -3.96238369         3544.024     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    -355.62256355     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256338      1761355.433     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321203      -154129.787    -0.999
   2   2s1/2  1/2  -1   2     -38.13320517       154129.824     0.999
                                                      0.037    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605653       -25846.432    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605470        -8615.572    -0.333
   2   2p1/2 -1/2   1   5     -31.68905306       -45067.954     0.332
   2   2p3/2  1/2  -2   7     -31.26605288         8615.385     0.333
   2   2p1/2  1/2   1   2     -31.68905485        45068.135    -0.332
   2   2p3/2  3/2  -2   2     -31.26605105        25846.438     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050667       -21222.666    -1.000
   2   3s1/2  1/2  -1   3      -3.37048684        21222.659     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.63848508        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847858         -989.236    -0.333
   2   3p1/2 -1/2   1   5      -1.68657476        -5187.338     0.333
   2   3p3/2  1/2  -2   3      -1.63847207          988.560     0.334
   2   3p1/2  1/2   1   3      -1.68658128         5188.016    -0.333
   2   3p3/2  3/2  -2   3      -1.63846557         2966.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.030
                                      (S)             0.030
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000014

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152421     -2023733.301    -0.991
   3   1s1/2  1/2  -1   1    -392.03152390      2023733.307     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.98690982      -180157.852    -0.998
   3   2s1/2  1/2  -1   2     -42.98687120       180158.064     0.998
                                                      0.212    -0.000

   3   2p3/2 -3/2  -2   9     -35.59096889       -30276.082    -0.998
   3   2p3/2 -1/2  -2   4     -35.59095874       -10092.528    -0.333
   3   2p1/2 -1/2   1   5     -36.11124097       -53013.006     0.332
   3   2p3/2  1/2  -2   3     -35.59094860        10091.539     0.333
   3   2p1/2  1/2   1   3     -36.11125091        53013.959    -0.332
   3   2p3/2  3/2  -2   2     -35.59093845        30276.118     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93371184       -25388.702    -1.000
   3   3s1/2  1/2  -1   3      -3.93361148        25388.636     1.000
                                                     -0.066     0.000

   3   3p3/2 -3/2  -2  14      -2.01609589        -3599.389    -1.000
   3   3p3/2 -1/2  -2   3      -2.01606312        -1201.415    -0.332
   3   3p1/2 -1/2   1   5      -2.07746279        -6320.751     0.332
   3   3p3/2  1/2  -2   3      -2.01603038         1198.181     0.335
   3   3p1/2  1/2   1   3      -2.07749562         6324.001    -0.334
   3   3p3/2  3/2  -2   3      -2.01599768         3599.374     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.150
                                      (S)             0.151
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000029

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471154     -2312159.487    -0.990
   4   1s1/2  1/2  -1   1    -430.20471077      2312159.503     0.990
                                                      0.016    -0.000

   4   2s1/2 -1/2  -1   7     -48.05012200      -209108.800    -0.998
   4   2s1/2  1/2  -1   3     -48.05002809       209109.322     0.998
                                                      0.521    -0.000

   4   2p3/2 -3/2  -2   9     -40.10473822       -35186.469    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471366       -11729.981    -0.333
   4   2p1/2 -1/2   1   5     -40.73828170       -61881.963     0.331
   4   2p3/2  1/2  -2   3     -40.10468910        11727.694     0.333
   4   2p1/2  1/2   1   3     -40.73830571        61884.161    -0.332
   4   2p3/2  3/2  -2   2     -40.10466455        35186.557     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48972738       -29940.195    -1.000
   4   3s1/2  1/2  -1   3      -4.48950652        29939.971     1.000
                                                     -0.224     0.000

   4   3p3/2 -3/2  -2  14      -2.38271313        -4284.494    -1.000
   4   3p3/2 -1/2  -2   4      -2.38264141        -1431.545    -0.331
   4   3p1/2 -1/2   1   5      -2.45927899        -7559.008     0.331
   4   3p3/2  1/2  -2   3      -2.38256982         1424.795     0.336
   4   3p1/2  1/2   1   3      -2.45935090         7565.809    -0.335
   4   3p3/2  3/2  -2   3      -2.38249836         4284.443     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.312
                                      (S)             0.314
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000026

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085487      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085507       345275.142     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831631       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831641        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924759        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924762        -1182.335    -0.333
   5   2p1/2 -1/2   1   6      -4.01160073        -6010.453     0.333
   5   2p3/2  1/2  -2   2      -3.97924765         1182.341     0.333
   5   2p1/2  1/2   1   2      -4.01160070         6010.447    -0.333
   5   2p3/2  3/2  -2   1      -3.97924768         3547.015     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    -355.64714875     -1761353.787    -0.992
   6   1s1/2  1/2  -1   1    -355.64714840      1761353.789     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980875      -154128.746    -0.999
   6   2s1/2  1/2  -1   2     -38.15980757       154128.751     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244294       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244257        -8615.319    -0.333
   6   2p1/2 -1/2   1   5     -31.71543171       -45067.072     0.332
   6   2p3/2  1/2  -2   7     -31.29244221         8615.282     0.333
   6   2p1/2  1/2   1   2     -31.71543207        45067.108    -0.332
   6   2p3/2  3/2  -2   2     -31.29244185        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107236       -21256.182    -1.000
   6   3s1/2  1/2  -1   2      -3.39106848        21256.185     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730568        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730432         -991.549    -0.333
   6   3p1/2 -1/2   1   5      -1.70556358        -5200.801     0.333
   6   3p3/2  1/2  -2   2      -1.65730295          991.407     0.333
   6   3p1/2  1/2   1   2      -1.70556494         5200.942    -0.333
   6   3p3/2  3/2  -2   2      -1.65730158         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000007

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466194     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466171      2023733.581     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059845      -180158.100    -0.998
   7   2s1/2  1/2  -1   2     -43.01061330       180158.017     0.998
                                                     -0.083     0.000

   7   2p3/2 -3/2  -2   9     -35.61458980       -30275.981    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459365       -10091.803    -0.333
   7   2p1/2 -1/2   1   5     -36.13488689       -53013.428     0.332
   7   2p3/2  1/2  -2   7     -35.61459751        10092.179     0.333
   7   2p1/2  1/2   1   2     -36.13488312        53013.066    -0.332
   7   2p3/2  3/2  -2   2     -35.61460136        30275.967     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340160       -25413.921    -1.000
   7   3s1/2  1/2  -1   3      -3.95343971        25413.949     1.000
                                                      0.029    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457689        -3605.537    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458924        -1201.237    -0.334
   7   3p1/2 -1/2   1   5      -2.09616052        -6333.467     0.334
   7   3p3/2  1/2  -2   3      -2.03460160         1202.458     0.333
   7   3p1/2  1/2   1   3      -2.09614812         6332.239    -0.333
   7   3p3/2  3/2  -2   3      -2.03461396         3605.544     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.055
                                      (S)            -0.055
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000007

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957929     -2312162.185    -0.990
   8   1s1/2  1/2  -1   1    -430.21958033      2312162.150     0.990
                                                     -0.035     0.000

   8   2s1/2 -1/2  -1   7     -48.06393658      -209110.898    -0.998
   8   2s1/2  1/2  -1   3     -48.06415147       209109.701     0.998
                                                     -1.197     0.000

   8   2p3/2 -3/2  -2   9     -40.11864985       -35186.926    -0.998
   8   2p3/2 -1/2  -2   3     -40.11870595       -11726.330    -0.333
   8   2p1/2 -1/2   1   5     -40.75236031       -61886.120     0.332
   8   2p3/2  1/2  -2   3     -40.11876206        11731.555     0.332
   8   2p1/2  1/2   1   3     -40.75230545        61881.101    -0.331
   8   2p3/2  3/2  -2   2     -40.11881818        35186.723     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50178122       -29952.961    -1.000
   8   3s1/2  1/2  -1   3      -4.50228496        29953.483     1.000
                                                      0.522    -0.000

   8   3p3/2 -3/2  -2  14      -2.39410439        -4287.919    -1.000
   8   3p3/2 -1/2  -2   4      -2.39426686        -1421.707    -0.339
   8   3p1/2 -1/2   1   5      -2.47121765        -7576.029     0.339
   8   3p3/2  1/2  -2   3      -2.39443002         1437.089     0.328
   8   3p1/2  1/2   1   3      -2.47105374         7560.529    -0.327
   8   3p3/2  3/2  -2   3      -2.39459388         4288.037     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.706
                                      (S)            -0.710
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000048


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763887
                  INT       -0.0324763887     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000053931
                  INT       -0.0000053931     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001358
                  INT        0.0000001358     RAT   0.9999999998
 IT   2  charge   DNS       -0.0240483681
                  INT       -0.0240483681     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000169384
                  INT       -0.0000169384     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000032053
                  INT       -0.0000032053     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852612
                  INT        0.0010852612     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001085915
                  INT       -0.0001085915     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000020748
                  INT        0.0000020748     RAT   1.0000000000
 IT   4  charge   DNS        0.0152245976
                  INT        0.0152245976     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001199898
                  INT       -0.0001199898     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003565
                  INT       -0.0000003565     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329302662
                  INT       -0.0329302662     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000062088
                  INT       -0.0000062088     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000004
                  INT        0.0000000004     RAT   0.9999999712
 IT   6  charge   DNS       -0.0499936733
                  INT       -0.0499936733     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000274434
                  INT       -0.0000274434     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000005788
                  INT        0.0000005788     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436159039
                  INT       -0.0436159039     RAT   1.0000000000
 IT   7  spin     DNS        0.0000011168
                  INT        0.0000011168     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000022811
                  INT       -0.0000022811     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277766086
                  INT       -0.0277766086     RAT   1.0000000000
 IT   8  spin     DNS        0.0001833265
                  INT        0.0001833265     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000113840
                  INT       -0.0000113840     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000796
 <SCF>:     TOTDOSEF    30.2881462740  TOTDOSEFX   30.2881462740

 <CHRDNS>:  TOTNOS       9.0000000796  DQ           0.0000000796
 <CHRDNS>:  TOTDOS      30.2881462740  TOTDOSX     30.2881462740


 *******************************************************************************

 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    0.69920416


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.00
  p    1.5605   1.5347    0.0005  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0009   0.0000  -0.00005 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0016  -0.0000  -0.00004 -0.00000    -0.06 v+c   -0.06
 E_band         1.28631179 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.03
  p    2.6620   0.6619   -0.0007  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3142   2.6044   -0.0211  -0.0003   0.00100 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5206   3.8965   -0.0216  -0.0003   0.00100 -0.00001    -0.08 v+c   -0.05
 E_band         2.21885695 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.16 s      0.15
  p    2.4758   0.7278   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0113  -0.0015   0.00039  0.00002     0.01 cor    0.15
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7902   4.9896   -0.0115  -0.0016   0.00039  0.00002    -0.15 v+c   -0.00
 E_band         2.86839081 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.26 s      0.31
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0079  -0.0031  -0.00069  0.00003     0.02 cor    0.31
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0079  -0.0032  -0.00069  0.00003    -0.23 v+c    0.08
 E_band         3.50216677 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.4919   1.5392    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0004  -0.0000   0.00003 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0002  -0.0001   0.00003  0.00000     0.04 v+c    0.04
 E_band         1.26495713 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0076  -0.0001  -0.00035  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0079  -0.0001  -0.00035  0.00000    -0.02 v+c   -0.01
 E_band         2.16196522 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.9745   0.7830    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0138   0.0006  -0.00044 -0.00002    -0.01 cor   -0.05
  f    0.3550   0.0657   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0142   0.0005  -0.00045 -0.00002     0.02 v+c   -0.03
 E_band         2.80457154 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0002   0.0001  -0.00000 -0.00000     0.41 s     -0.71
  p    1.9595   0.8148    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0169   0.0070   0.00237 -0.00010    -0.07 cor   -0.71
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0172   0.0072   0.00236 -0.00010     0.34 v+c   -0.37
 E_band         3.45571440 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0005           -0.00002
 E_band         4.88406453 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039219769963     
 <SCF>:   QEL    21.896544787252154     
 <SCF>:   QEL    22.989640186916528     
 <SCF>:   QEL    24.068281665805387     
 <SCF>:   QEL    13.011770557586846     
 <SCF>:   QEL    21.935751177275016     
 <SCF>:   QEL    23.026557478902060     
 <SCF>:   QEL    24.106877213309364     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  1.0726D-06     B =  5.0596D-07
     rms-error for type  2:  V =  7.2013D-07     B =  6.6235D-07
     rms-error for type  3:  V =  6.3352D-07     B =  1.1315D-06
     rms-error for type  4:  V =  4.7453D-07     B =  5.1078D-06
     rms-error for type  5:  V =  1.3758D-06     B =  6.1529D-07
     rms-error for type  6:  V =  4.5122D-07     B =  7.4570D-07
     rms-error for type  7:  V =  4.3270D-07     B =  1.3663D-06
     rms-error for type  8:  V =  2.6306D-07     B =  8.4388D-06
     iter. 182     average:  V =  1.3758D-06     B =  8.4388D-06

     execution time for last iteration        13.784 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 182 ERR 0.138E-05 0.844E-05 EF  0.69920 -0.00000 D  30.288 M   0.0005  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388233     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622565     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689055
          Ti     2  22   2  p  3/2     -31.266055     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031526     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111247
          V      3  23   2  p  3/2     -35.590955     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204713     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050076     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738295
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614595     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823284      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823222       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162309       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75162240        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238462        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238435        -1181.366    -0.333
   1   2p1/2 -1/2   1   6      -3.99470781        -6005.410     0.333
   1   2p3/2  1/2  -2   6      -3.96238407         1181.316     0.333
   1   2p1/2  1/2   1   2      -3.99470809         6005.460    -0.333
   1   2p3/2  3/2  -2   2      -3.96238380         3544.024     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    -355.62256540     -1761355.433    -0.992
   2   1s1/2  1/2  -1   1    -355.62256525      1761355.434     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321241      -154129.791    -0.999
   2   2s1/2  1/2  -1   2     -38.13320623       154129.824     0.999
                                                      0.033    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605711       -25846.432    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605546        -8615.563    -0.333
   2   2p1/2 -1/2   1   5     -31.68905400       -45067.964     0.332
   2   2p3/2  1/2  -2   3     -31.26605382         8615.394     0.333
   2   2p1/2  1/2   1   2     -31.68905562        45068.127    -0.332
   2   2p3/2  3/2  -2   2     -31.26605217        25846.438     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050573       -21222.667    -1.000
   2   3s1/2  1/2  -1   3      -3.37048786        21222.660     1.000
                                                     -0.006     0.000

   2   3p3/2 -3/2  -2  14      -1.63848415        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847829         -989.202    -0.333
   2   3p1/2 -1/2   1   5      -1.68657512        -5187.372     0.333
   2   3p3/2  1/2  -2   3      -1.63847243          988.594     0.334
   2   3p1/2  1/2   1   3      -1.68658099         5187.982    -0.333
   2   3p3/2  3/2  -2   3      -1.63846658         2966.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.027
                                      (S)             0.027
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000012

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152623     -2023733.303    -0.991
   3   1s1/2  1/2  -1   1    -392.03152595      2023733.308     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.98690873      -180157.865    -0.998
   3   2s1/2  1/2  -1   2     -42.98687400       180158.056     0.998
                                                      0.191    -0.000

   3   2p3/2 -3/2  -2   9     -35.59096835       -30276.085    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095922       -10092.479    -0.333
   3   2p1/2 -1/2   1   5     -36.11124247       -53013.055     0.332
   3   2p3/2  1/2  -2   3     -35.59095009        10091.589     0.333
   3   2p1/2  1/2   1   3     -36.11125141        53013.912    -0.332
   3   2p3/2  3/2  -2   2     -35.59094097        30276.117     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93370686       -25388.699    -1.000
   3   3s1/2  1/2  -1   3      -3.93361660        25388.640     1.000
                                                     -0.059     0.000

   3   3p3/2 -3/2  -2  14      -2.01609101        -3599.389    -1.000
   3   3p3/2 -1/2  -2   3      -2.01606154        -1201.251    -0.332
   3   3p1/2 -1/2   1   5      -2.07746449        -6320.916     0.332
   3   3p3/2  1/2  -2   3      -2.01603210         1198.342     0.334
   3   3p1/2  1/2   1   3      -2.07749403         6323.838    -0.334
   3   3p3/2  3/2  -2   3      -2.01600268         3599.375     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.135
                                      (S)             0.136
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000026

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471355     -2312159.490    -0.990
   4   1s1/2  1/2  -1   1    -430.20471286      2312159.504     0.990
                                                      0.014    -0.000

   4   2s1/2 -1/2  -1   7     -48.05011850      -209108.827    -0.998
   4   2s1/2  1/2  -1   2     -48.05003336       209109.300     0.998
                                                      0.473    -0.000

   4   2p3/2 -3/2  -2   9     -40.10473579       -35186.473    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471353       -11729.875    -0.333
   4   2p1/2 -1/2   1   5     -40.73828384       -61882.067     0.331
   4   2p3/2  1/2  -2   3     -40.10469126        11727.801     0.333
   4   2p1/2  1/2   1   3     -40.73830562        61884.059    -0.332
   4   2p3/2  3/2  -2   2     -40.10466900        35186.553     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48971717       -29940.185    -1.000
   4   3s1/2  1/2  -1   3      -4.48951687        29939.983     1.000
                                                     -0.202     0.000

   4   3p3/2 -3/2  -2  14      -2.38270320        -4284.492    -1.000
   4   3p3/2 -1/2  -2   4      -2.38263816        -1431.229    -0.331
   4   3p1/2 -1/2   1   5      -2.45928238        -7559.327     0.331
   4   3p3/2  1/2  -2   3      -2.38257323         1425.106     0.335
   4   3p1/2  1/2   1   3      -2.45934760         7565.495    -0.335
   4   3p3/2  3/2  -2   3      -2.38250841         4284.446     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.283
                                      (S)             0.285
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000023

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085471      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085489       345275.142     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831636       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831645        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924763        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924766        -1182.336    -0.333
   5   2p1/2 -1/2   1   6      -4.01160076        -6010.452     0.333
   5   2p3/2  1/2  -2   2      -3.97924768         1182.340     0.333
   5   2p1/2  1/2   1   3      -4.01160073         6010.447    -0.333
   5   2p3/2  3/2  -2   1      -3.97924771         3547.015     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    -355.64714832     -1761353.787    -0.992
   6   1s1/2  1/2  -1   1    -355.64714800      1761353.789     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980853      -154128.746    -0.999
   6   2s1/2  1/2  -1   2     -38.15980733       154128.751     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244268       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244232        -8615.319    -0.333
   6   2p1/2 -1/2   1   5     -31.71543146       -45067.072     0.332
   6   2p3/2  1/2  -2   7     -31.29244196         8615.282     0.333
   6   2p1/2  1/2   1   2     -31.71543181        45067.108    -0.332
   6   2p3/2  3/2  -2   2     -31.29244160        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107235       -21256.182    -1.000
   6   3s1/2  1/2  -1   2      -3.39106849        21256.184     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730566        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730431         -991.549    -0.333
   6   3p1/2 -1/2   1   5      -1.70556359        -5200.802     0.333
   6   3p3/2  1/2  -2   2      -1.65730295          991.408     0.333
   6   3p1/2  1/2   1   2      -1.70556494         5200.942    -0.333
   6   3p3/2  3/2  -2   2      -1.65730160         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000007

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466166     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466146      2023733.580     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059901      -180158.096    -0.998
   7   2s1/2  1/2  -1   2     -43.01061242       180158.021     0.998
                                                     -0.075     0.000

   7   2p3/2 -3/2  -2   9     -35.61459019       -30275.980    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459367       -10091.822    -0.333
   7   2p1/2 -1/2   1   5     -36.13488653       -53013.410     0.332
   7   2p3/2  1/2  -2   7     -35.61459715        10092.161     0.333
   7   2p1/2  1/2   1   2     -36.13488313        53013.084    -0.332
   7   2p3/2  3/2  -2   2     -35.61460063        30275.967     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340345       -25413.922    -1.000
   7   3s1/2  1/2  -1   3      -3.95343786        25413.948     1.000
                                                      0.026    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457869        -3605.538    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458985        -1201.296    -0.334
   7   3p1/2 -1/2   1   5      -2.09615992        -6333.407     0.334
   7   3p3/2  1/2  -2   3      -2.03460101         1202.398     0.333
   7   3p1/2  1/2   1   3      -2.09614872         6332.299    -0.333
   7   3p3/2  3/2  -2   3      -2.03461217         3605.544     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.050
                                      (S)            -0.050
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000007

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21958001     -2312162.184    -0.990
   8   1s1/2  1/2  -1   1    -430.21958096      2312162.153     0.990
                                                     -0.032     0.000

   8   2s1/2 -1/2  -1   7     -48.06394620      -209110.846    -0.998
   8   2s1/2  1/2  -1   3     -48.06414213       209109.755     0.998
                                                     -1.091     0.000

   8   2p3/2 -3/2  -2   9     -40.11865748       -35186.917    -0.998
   8   2p3/2 -1/2  -2   3     -40.11870863       -11726.560    -0.333
   8   2p1/2 -1/2   1   5     -40.75235809       -61885.899     0.332
   8   2p3/2  1/2  -2   3     -40.11875979        11731.324     0.332
   8   2p1/2  1/2   1   3     -40.75230807        61881.323    -0.331
   8   2p3/2  3/2  -2   2     -40.11881095        35186.733     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50180351       -29952.984    -1.000
   8   3s1/2  1/2  -1   3      -4.50226277        29953.460     1.000
                                                      0.476    -0.000

   8   3p3/2 -3/2  -2  14      -2.39412607        -4287.924    -1.000
   8   3p3/2 -1/2  -2   3      -2.39427424        -1422.374    -0.338
   8   3p1/2 -1/2   1   5      -2.47121035        -7575.357     0.338
   8   3p3/2  1/2  -2   3      -2.39442299         1436.397     0.328
   8   3p1/2  1/2   1   3      -2.47106091         7561.226    -0.328
   8   3p3/2  3/2  -2   3      -2.39457231         4288.032     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.644
                                      (S)            -0.647
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000044


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763928
                  INT       -0.0324763928     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000049165
                  INT       -0.0000049165     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001239
                  INT        0.0000001239     RAT   1.0000000003
 IT   2  charge   DNS       -0.0240483328
                  INT       -0.0240483328     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000154208
                  INT       -0.0000154208     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000029267
                  INT       -0.0000029267     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852646
                  INT        0.0010852646     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000986464
                  INT       -0.0000986464     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000018723
                  INT        0.0000018723     RAT   1.0000000000
 IT   4  charge   DNS        0.0152246026
                  INT        0.0152246026     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001091656
                  INT       -0.0001091656     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003274
                  INT       -0.0000003274     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329302667
                  INT       -0.0329302667     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000056542
                  INT       -0.0000056542     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000005
                  INT        0.0000000005     RAT   1.0000000387
 IT   6  charge   DNS       -0.0499936738
                  INT       -0.0499936738     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000250097
                  INT       -0.0000250097     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000005220
                  INT        0.0000005220     RAT   0.9999999999
 IT   7  charge   DNS       -0.0436159152
                  INT       -0.0436159152     RAT   1.0000000000
 IT   7  spin     DNS        0.0000008679
                  INT        0.0000008679     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000020772
                  INT       -0.0000020772     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277766648
                  INT       -0.0277766648     RAT   1.0000000000
 IT   8  spin     DNS        0.0001668317
                  INT        0.0001668317     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000103733
                  INT       -0.0000103733     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002465
 <SCF>:     TOTDOSEF    30.2881445659  TOTDOSEFX   30.2881445659

 <CHRDNS>:  TOTNOS       9.0000002465  DQ           0.0000002465
 <CHRDNS>:  TOTDOS      30.2881445659  TOTDOSX     30.2881445659


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000025 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69920415


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.00
  p    1.5605   1.5347    0.0004  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0008   0.0000  -0.00004 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0015  -0.0000  -0.00004 -0.00000    -0.05 v+c   -0.05
 E_band         1.28631174 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.03
  p    2.6620   0.6619   -0.0006  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3141   2.6044   -0.0192  -0.0003   0.00091 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5205   3.8965   -0.0197  -0.0003   0.00091 -0.00001    -0.07 v+c   -0.05
 E_band         2.21885687 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.15 s      0.14
  p    2.4758   0.7278   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0103  -0.0014   0.00036  0.00002     0.01 cor    0.14
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7902   4.9896   -0.0105  -0.0014   0.00036  0.00002    -0.14 v+c   -0.00
 E_band         2.86839068 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6397    0.0000  -0.0000  -0.00000  0.00000    -0.23 s      0.28
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0072  -0.0028  -0.00062  0.00002     0.02 cor    0.28
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0072  -0.0029  -0.00062  0.00002    -0.21 v+c    0.07
 E_band         3.50216664 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.4919   1.5392    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0004  -0.0000   0.00003 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0002  -0.0001   0.00003  0.00000     0.04 v+c    0.04
 E_band         1.26495713 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0068  -0.0001  -0.00031  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0072  -0.0001  -0.00032  0.00000    -0.02 v+c   -0.01
 E_band         2.16196528 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    1.9745   0.7830    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0125   0.0005  -0.00040 -0.00001    -0.01 cor   -0.05
  f    0.3550   0.0657   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0129   0.0005  -0.00041 -0.00001     0.02 v+c   -0.03
 E_band         2.80457160 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0002   0.0001  -0.00000 -0.00000     0.37 s     -0.65
  p    1.9595   0.8148    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0153   0.0064   0.00216 -0.00009    -0.06 cor   -0.64
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0156   0.0065   0.00215 -0.00009     0.31 v+c   -0.34
 E_band         3.45571458 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0005           -0.00001
 E_band         4.88406452 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039114283821     
 <SCF>:   QEL    21.896544676795923     
 <SCF>:   QEL    22.989640011477391     
 <SCF>:   QEL    24.068281408053263     
 <SCF>:   QEL    13.011770643634494     
 <SCF>:   QEL    21.935751327699172     
 <SCF>:   QEL    23.026557646586618     
 <SCF>:   QEL    24.106877411984055     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00715   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00715   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00715   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00715  -0.00501
       8   721  24  24.10688   0.10688   0.00000    2   0.00715  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  6.6642D-07     B =  6.3917D-07
     rms-error for type  2:  V =  9.4112D-07     B =  8.1969D-07
     rms-error for type  3:  V =  8.3415D-07     B =  7.0305D-07
     rms-error for type  4:  V =  1.9212D-06     B =  5.1510D-06
     rms-error for type  5:  V =  1.4702D-06     B =  6.9296D-07
     rms-error for type  6:  V =  4.4912D-07     B =  1.3334D-06
     rms-error for type  7:  V =  4.8581D-07     B =  1.3450D-06
     rms-error for type  8:  V =  7.4068D-07     B =  7.4403D-06
     iter. 183     average:  V =  1.9212D-06     B =  7.4403D-06

     execution time for last iteration        13.734 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 183 ERR 0.192E-05 0.744E-05 EF  0.69920 -0.00000 D  30.288 M   0.0005  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388233     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622565     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689055
          Ti     2  22   2  p  3/2     -31.266055     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031526     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111247
          V      3  23   2  p  3/2     -35.590955     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204713     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050076     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738295
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614595     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219581     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823284      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823222       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162308       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75162240        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238461        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238434        -1181.366    -0.333
   1   2p1/2 -1/2   1   6      -3.99470781        -6005.411     0.333
   1   2p3/2  1/2  -2   6      -3.96238407         1181.317     0.333
   1   2p1/2  1/2   1   2      -3.99470808         6005.460    -0.333
   1   2p3/2  3/2  -2   2      -3.96238380         3544.024     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    -355.62256548     -1761355.433    -0.992
   2   1s1/2  1/2  -1   1    -355.62256533      1761355.434     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321239      -154129.792    -0.999
   2   2s1/2  1/2  -1   2     -38.13320632       154129.824     0.999
                                                      0.032    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605710       -25846.432    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605548        -8615.561    -0.333
   2   2p1/2 -1/2   1   5     -31.68905405       -45067.965     0.332
   2   2p3/2  1/2  -2   3     -31.26605387         8615.396     0.333
   2   2p1/2  1/2   1   2     -31.68905564        45068.125    -0.332
   2   2p3/2  3/2  -2   2     -31.26605225        25846.438     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050558       -21222.667    -1.000
   2   3s1/2  1/2  -1   3      -3.37048802        21222.660     1.000
                                                     -0.006     0.000

   2   3p3/2 -3/2  -2  14      -1.63848400        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847824         -989.197    -0.333
   2   3p1/2 -1/2   1   5      -1.68657518        -5187.377     0.333
   2   3p3/2  1/2  -2   3      -1.63847249          988.599     0.334
   2   3p1/2  1/2   1   3      -1.68658094         5187.977    -0.333
   2   3p3/2  3/2  -2   3      -1.63846673         2966.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.027
                                      (S)             0.027
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000012

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152631     -2023733.303    -0.991
   3   1s1/2  1/2  -1   1    -392.03152603      2023733.308     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.98690847      -180157.867    -0.998
   3   2s1/2  1/2  -1   2     -42.98687433       180158.054     0.998
                                                      0.187    -0.000

   3   2p3/2 -3/2  -2   9     -35.59096815       -30276.085    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095918       -10092.471    -0.333
   3   2p1/2 -1/2   1   5     -36.11124258       -53013.062     0.332
   3   2p3/2  1/2  -2   3     -35.59095021        10091.596     0.333
   3   2p1/2  1/2   1   3     -36.11125137        53013.905    -0.332
   3   2p3/2  3/2  -2   2     -35.59094124        30276.117     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93370611       -25388.699    -1.000
   3   3s1/2  1/2  -1   3      -3.93361736        25388.641     1.000
                                                     -0.058     0.000

   3   3p3/2 -3/2  -2  14      -2.01609027        -3599.388    -1.000
   3   3p3/2 -1/2  -2   3      -2.01606130        -1201.227    -0.332
   3   3p1/2 -1/2   1   5      -2.07746475        -6320.941     0.332
   3   3p3/2  1/2  -2   3      -2.01603235         1198.367     0.334
   3   3p1/2  1/2   1   3      -2.07749378         6323.814    -0.334
   3   3p3/2  3/2  -2   3      -2.01600343         3599.375     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.133
                                      (S)             0.134
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000026

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471363     -2312159.490    -0.990
   4   1s1/2  1/2  -1   1    -430.20471295      2312159.504     0.990
                                                      0.014    -0.000

   4   2s1/2 -1/2  -1   7     -48.05011785      -209108.831    -0.998
   4   2s1/2  1/2  -1   2     -48.05003407       209109.296     0.998
                                                      0.465    -0.000

   4   2p3/2 -3/2  -2   9     -40.10473530       -35186.474    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471339       -11729.858    -0.333
   4   2p1/2 -1/2   1   5     -40.73828406       -61882.083     0.331
   4   2p3/2  1/2  -2   3     -40.10469148        11727.818     0.333
   4   2p1/2  1/2   1   3     -40.73830548        61884.043    -0.332
   4   2p3/2  3/2  -2   2     -40.10466958        35186.553     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48971557       -29940.184    -1.000
   4   3s1/2  1/2  -1   3      -4.48951848        29939.985     1.000
                                                     -0.199     0.000

   4   3p3/2 -3/2  -2  14      -2.38270165        -4284.491    -1.000
   4   3p3/2 -1/2  -2   4      -2.38263765        -1431.179    -0.331
   4   3p1/2 -1/2   1   5      -2.45928290        -7559.377     0.331
   4   3p3/2  1/2  -2   3      -2.38257376         1425.155     0.335
   4   3p1/2  1/2   1   3      -2.45934708         7565.446    -0.335
   4   3p3/2  3/2  -2   3      -2.38250997         4284.446     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.279
                                      (S)             0.280
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000023

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085472      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085489       345275.142     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831638       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831646        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924764        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924767        -1182.336    -0.333
   5   2p1/2 -1/2   1   6      -4.01160077        -6010.452     0.333
   5   2p3/2  1/2  -2   2      -3.97924769         1182.340     0.333
   5   2p1/2  1/2   1   3      -4.01160074         6010.448    -0.333
   5   2p3/2  3/2  -2   1      -3.97924772         3547.015     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    -355.64714832     -1761353.787    -0.992
   6   1s1/2  1/2  -1   1    -355.64714800      1761353.789     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980852      -154128.746    -0.999
   6   2s1/2  1/2  -1   2     -38.15980733       154128.751     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244267       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244232        -8615.319    -0.333
   6   2p1/2 -1/2   1   5     -31.71543146       -45067.072     0.332
   6   2p3/2  1/2  -2   7     -31.29244196         8615.282     0.333
   6   2p1/2  1/2   1   2     -31.71543181        45067.108    -0.332
   6   2p3/2  3/2  -2   2     -31.29244160        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107234       -21256.182    -1.000
   6   3s1/2  1/2  -1   2      -3.39106850        21256.184     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730566        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730431         -991.548    -0.333
   6   3p1/2 -1/2   1   5      -1.70556359        -5200.802     0.333
   6   3p3/2  1/2  -2   2      -1.65730296          991.408     0.333
   6   3p1/2  1/2   1   2      -1.70556494         5200.941    -0.333
   6   3p3/2  3/2  -2   2      -1.65730161         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000007

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466166     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466146      2023733.581     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059912      -180158.095    -0.998
   7   2s1/2  1/2  -1   2     -43.01061230       180158.021     0.998
                                                     -0.074     0.000

   7   2p3/2 -3/2  -2   9     -35.61459027       -30275.980    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459370       -10091.824    -0.333
   7   2p1/2 -1/2   1   5     -36.13488650       -53013.407     0.332
   7   2p3/2  1/2  -2   7     -35.61459712        10092.158     0.333
   7   2p1/2  1/2   1   2     -36.13488315        53013.086    -0.332
   7   2p3/2  3/2  -2   2     -35.61460054        30275.967     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340375       -25413.922    -1.000
   7   3s1/2  1/2  -1   3      -3.95343757        25413.948     1.000
                                                      0.026    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457899        -3605.538    -1.000
   7   3p3/2 -1/2  -2   3      -2.03458995        -1201.306    -0.334
   7   3p1/2 -1/2   1   5      -2.09615983        -6333.398     0.334
   7   3p3/2  1/2  -2   3      -2.03460091         1202.389     0.333
   7   3p1/2  1/2   1   3      -2.09614882         6332.308    -0.333
   7   3p3/2  3/2  -2   3      -2.03461188         3605.544     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.049
                                      (S)            -0.049
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000007

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21958008     -2312162.184    -0.990
   8   1s1/2  1/2  -1   1    -430.21958102      2312162.153     0.990
                                                     -0.031     0.000

   8   2s1/2 -1/2  -1   7     -48.06394773      -209110.837    -0.998
   8   2s1/2  1/2  -1   3     -48.06414066       209109.763     0.998
                                                     -1.074     0.000

   8   2p3/2 -3/2  -2   9     -40.11865868       -35186.915    -0.998
   8   2p3/2 -1/2  -2   3     -40.11870905       -11726.597    -0.333
   8   2p1/2 -1/2   1   5     -40.75235774       -61885.864     0.332
   8   2p3/2  1/2  -2   3     -40.11875943        11731.288     0.332
   8   2p1/2  1/2   1   3     -40.75230848        61881.358    -0.331
   8   2p3/2  3/2  -2   2     -40.11880981        35186.734     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50180704       -29952.988    -1.000
   8   3s1/2  1/2  -1   3      -4.50225926        29953.457     1.000
                                                      0.469    -0.000

   8   3p3/2 -3/2  -2  14      -2.39412949        -4287.925    -1.000
   8   3p3/2 -1/2  -2   3      -2.39427540        -1422.480    -0.338
   8   3p1/2 -1/2   1   5      -2.47120919        -7575.250     0.338
   8   3p3/2  1/2  -2   3      -2.39442187         1436.288     0.328
   8   3p1/2  1/2   1   3      -2.47106205         7561.336    -0.328
   8   3p3/2  3/2  -2   3      -2.39456890         4288.031     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.634
                                      (S)            -0.637
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000043


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763917
                  INT       -0.0324763917     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000048408
                  INT       -0.0000048408     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001220
                  INT        0.0000001220     RAT   1.0000000002
 IT   2  charge   DNS       -0.0240483353
                  INT       -0.0240483353     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000151804
                  INT       -0.0000151804     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000028824
                  INT       -0.0000028824     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852645
                  INT        0.0010852645     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000970920
                  INT       -0.0000970920     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000018414
                  INT        0.0000018414     RAT   1.0000000000
 IT   4  charge   DNS        0.0152246093
                  INT        0.0152246093     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001074609
                  INT       -0.0001074609     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003226
                  INT       -0.0000003226     RAT   0.9999999999
 IT   5  charge   DNS       -0.0329302660
                  INT       -0.0329302660     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000055666
                  INT       -0.0000055666     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000006
                  INT        0.0000000006     RAT   0.9999999756
 IT   6  charge   DNS       -0.0499936717
                  INT       -0.0499936717     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000246240
                  INT       -0.0000246240     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000005133
                  INT        0.0000005133     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436159132
                  INT       -0.0436159132     RAT   1.0000000000
 IT   7  spin     DNS        0.0000008334
                  INT        0.0000008334     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000020446
                  INT       -0.0000020446     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277766700
                  INT       -0.0277766700     RAT   1.0000000000
 IT   8  spin     DNS        0.0001642395
                  INT        0.0001642395     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000102135
                  INT       -0.0000102135     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000560
 <SCF>:     TOTDOSEF    30.2881465905  TOTDOSEFX   30.2881465905

 <CHRDNS>:  TOTNOS       9.0000000560  DQ           0.0000000560
 <CHRDNS>:  TOTDOS      30.2881465905  TOTDOSX     30.2881465905


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000006 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69920415


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.00
  p    1.5605   1.5347    0.0004  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0008   0.0000  -0.00004 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0014  -0.0000  -0.00004 -0.00000    -0.05 v+c   -0.05
 E_band         1.28631173 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.03
  p    2.6620   0.6619   -0.0006  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3141   2.6044   -0.0189  -0.0003   0.00090 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5205   3.8965   -0.0194  -0.0003   0.00089 -0.00001    -0.07 v+c   -0.04
 E_band         2.21885687 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.14 s      0.13
  p    2.4758   0.7278   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0101  -0.0014   0.00035  0.00002     0.01 cor    0.13
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7902   4.9896   -0.0103  -0.0014   0.00035  0.00002    -0.13 v+c   -0.00
 E_band         2.86839068 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6397    0.0000  -0.0000  -0.00000  0.00000    -0.23 s      0.28
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0071  -0.0028  -0.00061  0.00002     0.02 cor    0.28
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0070  -0.0029  -0.00061  0.00002    -0.21 v+c    0.07
 E_band         3.50216664 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.4919   1.5392    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0004  -0.0000   0.00003 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0002  -0.0001   0.00002  0.00000     0.04 v+c    0.04
 E_band         1.26495714 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0002  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0067  -0.0001  -0.00031  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0070  -0.0001  -0.00032  0.00000    -0.02 v+c   -0.01
 E_band         2.16196529 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    1.9745   0.7830    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0123   0.0005  -0.00040 -0.00001    -0.01 cor   -0.05
  f    0.3550   0.0657   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0127   0.0005  -0.00040 -0.00001     0.02 v+c   -0.03
 E_band         2.80457160 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0002   0.0001  -0.00000 -0.00000     0.36 s     -0.64
  p    1.9595   0.8148    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0151   0.0063   0.00212 -0.00009    -0.06 cor   -0.63
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0154   0.0064   0.00212 -0.00009     0.30 v+c   -0.33
 E_band         3.45571456 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0005           -0.00001
 E_band         4.88406451 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039094453921     
 <SCF>:   QEL    21.896544681107635     
 <SCF>:   QEL    22.989640019948634     
 <SCF>:   QEL    24.068281425242503     
 <SCF>:   QEL    13.011770670685959     
 <SCF>:   QEL    21.935751353210936     
 <SCF>:   QEL    23.026557656296152     
 <SCF>:   QEL    24.106877353337779     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00715   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00715   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00715   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00715  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00715  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  5.6693D-07     B =  6.6312D-07
     rms-error for type  2:  V =  9.7123D-07     B =  9.1604D-07
     rms-error for type  3:  V =  7.8422D-07     B =  8.2291D-07
     rms-error for type  4:  V =  1.7241D-06     B =  5.1408D-06
     rms-error for type  5:  V =  1.2963D-06     B =  6.9598D-07
     rms-error for type  6:  V =  7.4968D-07     B =  1.4005D-06
     rms-error for type  7:  V =  6.0281D-07     B =  1.3109D-06
     rms-error for type  8:  V =  4.7376D-07     B =  7.2971D-06
     iter. 184     average:  V =  1.7241D-06     B =  7.2971D-06

     execution time for last iteration        13.733 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 184 ERR 0.172E-05 0.730E-05 EF  0.69920 -0.00000 D  30.288 M   0.0005  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388233     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622566     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133210     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689055
          Ti     2  22   2  p  3/2     -31.266055     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031527     2     2    core     -
          V      3  23   2  s  1/2     -42.986892     2     4    core     -
          V      3  23   2  p  1/2     -36.111247
          V      3  23   2  p  3/2     -35.590955     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204714     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050076     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738295
          Cr     4  24   2  p  3/2     -40.104703     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054661     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614595     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219581     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823286      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823228       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162306       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75162241        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238459        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238433        -1181.365    -0.333
   1   2p1/2 -1/2   1   6      -3.99470781        -6005.412     0.333
   1   2p3/2  1/2  -2   2      -3.96238407         1181.318     0.333
   1   2p1/2  1/2   1   2      -3.99470807         6005.459    -0.333
   1   2p3/2  3/2  -2   2      -3.96238382         3544.024     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    -355.62256599     -1761355.434    -0.992
   2   1s1/2  1/2  -1   1    -355.62256584      1761355.434     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321243      -154129.793    -0.999
   2   2s1/2  1/2  -1   2     -38.13320664       154129.824     0.999
                                                      0.031    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605721       -25846.433    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605566        -8615.557    -0.333
   2   2p1/2 -1/2   1   5     -31.68905431       -45067.969     0.332
   2   2p3/2  1/2  -2   2     -31.26605412         8615.399     0.333
   2   2p1/2  1/2   1   2     -31.68905582        45068.122    -0.332
   2   2p3/2  3/2  -2   2     -31.26605258        25846.438     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050518       -21222.667    -1.000
   2   3s1/2  1/2  -1   3      -3.37048842        21222.660     1.000
                                                     -0.006     0.000

   2   3p3/2 -3/2  -2  14      -1.63848360        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847811         -989.183    -0.333
   2   3p1/2 -1/2   1   5      -1.68657531        -5187.391     0.333
   2   3p3/2  1/2  -2   3      -1.63847262          988.613     0.334
   2   3p1/2  1/2   1   3      -1.68658081         5187.963    -0.333
   2   3p3/2  3/2  -2   3      -1.63846712         2966.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.026
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000012

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152685     -2023733.304    -0.991
   3   1s1/2  1/2  -1   1    -392.03152659      2023733.309     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.98690801      -180157.871    -0.998
   3   2s1/2  1/2  -1   2     -42.98687520       180158.051     0.998
                                                      0.180    -0.000

   3   2p3/2 -3/2  -2   9     -35.59096788       -30276.086    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095925       -10092.454    -0.333
   3   2p1/2 -1/2   1   5     -36.11124300       -53013.079     0.332
   3   2p3/2  1/2  -2   3     -35.59095063        10091.613     0.333
   3   2p1/2  1/2   1   2     -36.11125145        53013.889    -0.332
   3   2p3/2  3/2  -2   2     -35.59094201        30276.116     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93370438       -25388.698    -1.000
   3   3s1/2  1/2  -1   3      -3.93361910        25388.642     1.000
                                                     -0.056     0.000

   3   3p3/2 -3/2  -2  14      -2.01608858        -3599.388    -1.000
   3   3p3/2 -1/2  -2   3      -2.01606074        -1201.171    -0.332
   3   3p1/2 -1/2   1   5      -2.07746532        -6320.997     0.332
   3   3p3/2  1/2  -2   3      -2.01603292         1198.423     0.334
   3   3p1/2  1/2   1   3      -2.07749322         6323.758    -0.334
   3   3p3/2  3/2  -2   3      -2.01600513         3599.375     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.128
                                      (S)             0.129
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000025

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471416     -2312159.491    -0.990
   4   1s1/2  1/2  -1   1    -430.20471351      2312159.504     0.990
                                                      0.014    -0.000

   4   2s1/2 -1/2  -1   7     -48.05011644      -209108.841    -0.998
   4   2s1/2  1/2  -1   2     -48.05003588       209109.288     0.998
                                                      0.447    -0.000

   4   2p3/2 -3/2  -2   9     -40.10473427       -35186.476    -0.998
   4   2p3/2 -1/2  -2   3     -40.10471321       -11729.819    -0.333
   4   2p1/2 -1/2   1   5     -40.73828471       -61882.121     0.332
   4   2p3/2  1/2  -2   3     -40.10469214        11727.857     0.333
   4   2p1/2  1/2   1   3     -40.73830531        61884.006    -0.332
   4   2p3/2  3/2  -2   2     -40.10467108        35186.551     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48971178       -29940.180    -1.000
   4   3s1/2  1/2  -1   3      -4.48952228        29939.989     1.000
                                                     -0.191     0.000

   4   3p3/2 -3/2  -2  14      -2.38269796        -4284.490    -1.000
   4   3p3/2 -1/2  -2   4      -2.38263643        -1431.063    -0.331
   4   3p1/2 -1/2   1   5      -2.45928413        -7559.495     0.331
   4   3p3/2  1/2  -2   3      -2.38257500         1425.270     0.335
   4   3p1/2  1/2   1   3      -2.45934584         7565.330    -0.335
   4   3p3/2  3/2  -2   3      -2.38251366         4284.447     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.268
                                      (S)             0.269
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000022

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085465      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085482       345275.142     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831638       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831646        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924764        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924767        -1182.336    -0.333
   5   2p1/2 -1/2   1   6      -4.01160077        -6010.452     0.333
   5   2p3/2  1/2  -2   2      -3.97924769         1182.340     0.333
   5   2p1/2  1/2   1   2      -4.01160074         6010.448    -0.333
   5   2p3/2  3/2  -2   1      -3.97924772         3547.014     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    -355.64714820     -1761353.787    -0.992
   6   1s1/2  1/2  -1   1    -355.64714789      1761353.789     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980844      -154128.746    -0.999
   6   2s1/2  1/2  -1   2     -38.15980727       154128.751     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244258       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244223        -8615.318    -0.333
   6   2p1/2 -1/2   1   5     -31.71543138       -45067.072     0.332
   6   2p3/2  1/2  -2   7     -31.29244188         8615.282     0.333
   6   2p1/2  1/2   1   2     -31.71543172        45067.108    -0.332
   6   2p3/2  3/2  -2   2     -31.29244153        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107229       -21256.182    -1.000
   6   3s1/2  1/2  -1   2      -3.39106852        21256.184     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730561        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730429         -991.547    -0.333
   6   3p1/2 -1/2   1   5      -1.70556360        -5200.804     0.333
   6   3p3/2  1/2  -2   2      -1.65730297          991.410     0.333
   6   3p1/2  1/2   1   2      -1.70556491         5200.940    -0.333
   6   3p3/2  3/2  -2   2      -1.65730164         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000007

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466157     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466138      2023733.580     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01059935      -180158.093    -0.998
   7   2s1/2  1/2  -1   2     -43.01061195       180158.023     0.998
                                                     -0.071     0.000

   7   2p3/2 -3/2  -2   9     -35.61459044       -30275.980    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459371       -10091.832    -0.333
   7   2p1/2 -1/2   1   5     -36.13488637       -53013.400     0.332
   7   2p3/2  1/2  -2   7     -35.61459698        10092.151     0.333
   7   2p1/2  1/2   1   2     -36.13488317        53013.093    -0.332
   7   2p3/2  3/2  -2   2     -35.61460026        30275.968     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340447       -25413.922    -1.000
   7   3s1/2  1/2  -1   3      -3.95343683        25413.947     1.000
                                                      0.024    -0.000

   7   3p3/2 -3/2  -2  14      -2.03457969        -3605.538    -1.000
   7   3p3/2 -1/2  -2   3      -2.03459018        -1201.329    -0.334
   7   3p1/2 -1/2   1   5      -2.09615958        -6333.374     0.333
   7   3p3/2  1/2  -2   3      -2.03460067         1202.365     0.333
   7   3p1/2  1/2   1   3      -2.09614905         6332.332    -0.333
   7   3p3/2  3/2  -2   3      -2.03461116         3605.544     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.047
                                      (S)            -0.047
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000006

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21958032     -2312162.184    -0.990
   8   1s1/2  1/2  -1   1    -430.21958123      2312162.154     0.990
                                                     -0.030     0.000

   8   2s1/2 -1/2  -1   7     -48.06395135      -209110.818    -0.998
   8   2s1/2  1/2  -1   3     -48.06413708       209109.784     0.998
                                                     -1.034     0.000

   8   2p3/2 -3/2  -2   9     -40.11866155       -35186.912    -0.998
   8   2p3/2 -1/2  -2   3     -40.11871003       -11726.684    -0.333
   8   2p1/2 -1/2   1   5     -40.75235687       -61885.781     0.332
   8   2p3/2  1/2  -2   3     -40.11875853        11731.200     0.332
   8   2p1/2  1/2   1   3     -40.75230945        61881.442    -0.331
   8   2p3/2  3/2  -2   2     -40.11880704        35186.737     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.50181548       -29952.996    -1.000
   8   3s1/2  1/2  -1   3      -4.50225083        29953.448     1.000
                                                      0.452    -0.000

   8   3p3/2 -3/2  -2  14      -2.39413770        -4287.927    -1.000
   8   3p3/2 -1/2  -2   3      -2.39427819        -1422.733    -0.338
   8   3p1/2 -1/2   1   5      -2.47120641        -7574.995     0.338
   8   3p3/2  1/2  -2   3      -2.39441919         1436.026     0.328
   8   3p1/2  1/2   1   3      -2.47106476         7561.599    -0.328
   8   3p3/2  3/2  -2   3      -2.39456071         4288.029     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.610
                                      (S)            -0.613
  *********************************************************


          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       -0.0324763917
                  INT       -0.0324763917     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000046576
                  INT       -0.0000046576     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001173
                  INT        0.0000001173     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240483314
                  INT       -0.0240483314     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000145984
                  INT       -0.0000145984     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000027760
                  INT       -0.0000027760     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852650
                  INT        0.0010852650     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000934144
                  INT       -0.0000934144     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000017702
                  INT        0.0000017702     RAT   1.0000000000
 IT   4  charge   DNS        0.0152246162
                  INT        0.0152246162     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001033903
                  INT       -0.0001033903     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003103
                  INT       -0.0000003103     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329302655
                  INT       -0.0329302655     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000053568
                  INT       -0.0000053568     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000005
                  INT        0.0000000005     RAT   1.0000002221
 IT   6  charge   DNS       -0.0499936697
                  INT       -0.0499936697     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000236964
                  INT       -0.0000236964     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000004932
                  INT        0.0000004932     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436159141
                  INT       -0.0436159141     RAT   1.0000000000
 IT   7  spin     DNS        0.0000007613
                  INT        0.0000007613     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000019656
                  INT       -0.0000019656     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277766856
                  INT       -0.0277766856     RAT   1.0000000000
 IT   8  spin     DNS        0.0001580724
                  INT        0.0001580724     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000098304
                  INT       -0.0000098304     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999103
 <SCF>:     TOTDOSEF    30.2881473911  TOTDOSEFX   30.2881473911

 <CHRDNS>:  TOTNOS       8.9999999103  DQ          -0.0000000897
 <CHRDNS>:  TOTDOS      30.2881473911  TOTDOSX     30.2881473911


 *******************************************************************************

 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    0.69920415


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.00
  p    1.5605   1.5347    0.0004  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0008   0.0000  -0.00004 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0014  -0.0000  -0.00003 -0.00000    -0.05 v+c   -0.05
 E_band         1.28631172 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.03
  p    2.6620   0.6619   -0.0006  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3141   2.6044   -0.0182  -0.0003   0.00086 -0.00001    -0.00 cor    0.03
  f    0.3788   0.0666    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.5205   3.8965   -0.0187  -0.0003   0.00086 -0.00001    -0.07 v+c   -0.04
 E_band         2.21885685 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.14 s      0.13
  p    2.4758   0.7278   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0098  -0.0013   0.00034  0.00002     0.01 cor    0.13
  f    0.3654   0.0633    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  20.7902   4.9896   -0.0099  -0.0014   0.00034  0.00002    -0.13 v+c   -0.00
 E_band         2.86839068 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.22 s      0.27
  p    2.4088   0.7692   -0.0002  -0.0001   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0068  -0.0027  -0.00059  0.00002     0.02 cor    0.27
  f    0.3523   0.0605    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0068  -0.0027  -0.00059  0.00002    -0.20 v+c    0.07
 E_band         3.50216665 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0002   0.0000  -0.00000 -0.00000     0.03 s      0.00
  p    1.4919   1.5392    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0004  -0.0000   0.00003 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0002  -0.0001   0.00002  0.00000     0.03 v+c    0.04
 E_band         1.26495715 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0001  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0065  -0.0001  -0.00030  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0068  -0.0001  -0.00031  0.00000    -0.02 v+c   -0.01
 E_band         2.16196533 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.05
  p    1.9745   0.7830    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0119   0.0005  -0.00038 -0.00001    -0.01 cor   -0.05
  f    0.3550   0.0657   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0122   0.0004  -0.00039 -0.00001     0.02 v+c   -0.03
 E_band         2.80457162 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0001   0.0001  -0.00000 -0.00000     0.35 s     -0.61
  p    1.9595   0.8148    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2801   4.6079    0.0145   0.0061   0.00204 -0.00009    -0.06 cor   -0.61
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0148   0.0062   0.00204 -0.00009     0.29 v+c   -0.32
 E_band         3.45571463 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0004           -0.00001
 E_band         4.88406455 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039032887322     
 <SCF>:   QEL    21.896544641984111     
 <SCF>:   QEL    22.989639998134777     
 <SCF>:   QEL    24.068281420450923     
 <SCF>:   QEL    13.011770688101475     
 <SCF>:   QEL    21.935751394042832     
 <SCF>:   QEL    23.026557670513800     
 <SCF>:   QEL    24.106877412853841     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00715   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00715   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00715   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00715  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00715  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  4.4303D-07     B =  6.6274D-07
     rms-error for type  2:  V =  7.8633D-07     B =  1.0789D-06
     rms-error for type  3:  V =  7.5564D-07     B =  7.7960D-07
     rms-error for type  4:  V =  1.5196D-06     B =  4.9367D-06
     rms-error for type  5:  V =  9.6655D-07     B =  7.1387D-07
     rms-error for type  6:  V =  9.2217D-07     B =  1.6286D-06
     rms-error for type  7:  V =  5.1393D-07     B =  1.0729D-06
     rms-error for type  8:  V =  4.4939D-07     B =  7.1013D-06
     iter. 185     average:  V =  1.5196D-06     B =  7.1013D-06

     execution time for last iteration        13.738 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 185 ERR 0.152E-05 0.710E-05 EF  0.69920  0.00000 D  30.288 M   0.0004  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388233     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622566     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133210     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689055
          Ti     2  22   2  p  3/2     -31.266055     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031527     2     2    core     -
          V      3  23   2  s  1/2     -42.986892     2     4    core     -
          V      3  23   2  p  1/2     -36.111247
          V      3  23   2  p  3/2     -35.590955     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204714     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050076     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738295
          Cr     4  24   2  p  3/2     -40.104703     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054661     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614595     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219581     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823280      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823229       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162299       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75162243        23337.710     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238451        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238429        -1181.362    -0.333
   1   2p1/2 -1/2   1   6      -3.99470781        -6005.415     0.333
   1   2p3/2  1/2  -2   2      -3.96238407         1181.321     0.333
   1   2p1/2  1/2   1   2      -3.99470803         6005.456    -0.333
   1   2p3/2  3/2  -2   2      -3.96238384         3544.024     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    -355.62256640     -1761355.434    -0.992
   2   1s1/2  1/2  -1   1    -355.62256627      1761355.435     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321209      -154129.796    -0.999
   2   2s1/2  1/2  -1   2     -38.13320722       154129.822     0.999
                                                      0.026    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605699       -25846.433    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605569        -8615.545    -0.333
   2   2p1/2 -1/2   1   5     -31.68905458       -45067.982     0.332
   2   2p3/2  1/2  -2   2     -31.26605439         8615.412     0.333
   2   2p1/2  1/2   1   2     -31.68905586        45068.110    -0.332
   2   2p3/2  3/2  -2   2     -31.26605310        25846.438     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050380       -21222.666    -1.000
   2   3s1/2  1/2  -1   3      -3.37048974        21222.661     1.000
                                                     -0.005     0.000

   2   3p3/2 -3/2  -2  14      -1.63848225        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847764         -989.137    -0.333
   2   3p1/2 -1/2   1   5      -1.68657572        -5187.437     0.333
   2   3p3/2  1/2  -2   3      -1.63847303          988.659     0.333
   2   3p1/2  1/2   1   3      -1.68658034         5187.917    -0.333
   2   3p3/2  3/2  -2   3      -1.63846843         2966.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.021
                                      (S)             0.021
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000010

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152726     -2023733.305    -0.991
   3   1s1/2  1/2  -1   1    -392.03152702      2023733.309     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.98690569      -180157.885    -0.998
   3   2s1/2  1/2  -1   2     -42.98687776       180158.038     0.998
                                                      0.153    -0.000

   3   2p3/2 -3/2  -2   9     -35.59096610       -30276.088    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095877       -10092.392    -0.333
   3   2p1/2 -1/2   1   5     -36.11124379       -53013.139     0.332
   3   2p3/2  1/2  -2   3     -35.59095143        10091.676     0.333
   3   2p1/2  1/2   1   2     -36.11125098        53013.828    -0.332
   3   2p3/2  3/2  -2   2     -35.59094409        30276.114     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93369800       -25388.694    -1.000
   3   3s1/2  1/2  -1   3      -3.93362544        25388.646     1.000
                                                     -0.048     0.000

   3   3p3/2 -3/2  -2  14      -2.01608234        -3599.387    -1.000
   3   3p3/2 -1/2  -2   3      -2.01605865        -1200.965    -0.332
   3   3p1/2 -1/2   1   5      -2.07746737        -6321.203     0.332
   3   3p3/2  1/2  -2   3      -2.01603498         1198.627     0.334
   3   3p1/2  1/2   1   3      -2.07749111         6323.553    -0.334
   3   3p3/2  3/2  -2   3      -2.01601133         3599.376     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.109
                                      (S)             0.109
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000021

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471453     -2312159.492    -0.990
   4   1s1/2  1/2  -1   1    -430.20471397      2312159.504     0.990
                                                      0.012    -0.000

   4   2s1/2 -1/2  -1   7     -48.05011075      -209108.873    -0.998
   4   2s1/2  1/2  -1   2     -48.05004179       209109.256     0.998
                                                      0.383    -0.000

   4   2p3/2 -3/2  -2   9     -40.10472987       -35186.481    -0.998
   4   2p3/2 -1/2  -2   4     -40.10471183       -11729.678    -0.333
   4   2p1/2 -1/2   1   5     -40.73828634       -61882.257     0.332
   4   2p3/2  1/2  -2   3     -40.10469380        11727.998     0.333
   4   2p1/2  1/2   1   3     -40.73830397        61883.871    -0.332
   4   2p3/2  3/2  -2   2     -40.10467577        35186.546     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48969815       -29940.166    -1.000
   4   3s1/2  1/2  -1   3      -4.48953587        29940.003     1.000
                                                     -0.164     0.000

   4   3p3/2 -3/2  -2  14      -2.38268472        -4284.487    -1.000
   4   3p3/2 -1/2  -2   4      -2.38263203        -1430.644    -0.331
   4   3p1/2 -1/2   1   5      -2.45928852        -7559.917     0.331
   4   3p3/2  1/2  -2   3      -2.38257942         1425.683     0.335
   4   3p1/2  1/2   1   3      -2.45934137         7564.914    -0.335
   4   3p3/2  3/2  -2   3      -2.38252688         4284.450     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.230
                                      (S)             0.231
  *********************************************************


          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    -109.41085455      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085469       345275.142     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831635       -23350.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76831641        23350.207     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924760        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924762        -1182.336    -0.333
   5   2p1/2 -1/2   1   6      -4.01160072        -6010.452     0.333
   5   2p3/2  1/2  -2   2      -3.97924764         1182.340     0.333
   5   2p1/2  1/2   1   3      -4.01160070         6010.448    -0.333
   5   2p3/2  3/2  -2   1      -3.97924766         3547.014     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    -355.64714806     -1761353.787    -0.992
   6   1s1/2  1/2  -1   1    -355.64714781      1761353.788     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980831      -154128.746    -0.999
   6   2s1/2  1/2  -1   2     -38.15980719       154128.750     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244245       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244212        -8615.317    -0.333
   6   2p1/2 -1/2   1   5     -31.71543129       -45067.073     0.332
   6   2p3/2  1/2  -2   7     -31.29244179         8615.283     0.333
   6   2p1/2  1/2   1   2     -31.71543161        45067.107    -0.332
   6   2p3/2  3/2  -2   2     -31.29244146        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107215       -21256.182    -1.000
   6   3s1/2  1/2  -1   2      -3.39106858        21256.184     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730546        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730421         -991.543    -0.333
   6   3p1/2 -1/2   1   5      -1.70556360        -5200.808     0.333
   6   3p3/2  1/2  -2   2      -1.65730297          991.414     0.333
   6   3p1/2  1/2   1   2      -1.70556484         5200.936    -0.333
   6   3p3/2  3/2  -2   2      -1.65730172         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000006

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466148     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466132      2023733.580     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01060027      -180158.088    -0.998
   7   2s1/2  1/2  -1   2     -43.01061088       180158.028     0.998
                                                     -0.059     0.000

   7   2p3/2 -3/2  -2   9     -35.61459114       -30275.979    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459389       -10091.857    -0.333
   7   2p1/2 -1/2   1   5     -36.13488604       -53013.376     0.332
   7   2p3/2  1/2  -2   7     -35.61459665        10092.126     0.333
   7   2p1/2  1/2   1   2     -36.13488334        53013.118    -0.332
   7   2p3/2  3/2  -2   2     -35.61459940        30275.969     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340700       -25413.924    -1.000
   7   3s1/2  1/2  -1   3      -3.95343425        25413.945     1.000
                                                      0.021    -0.000

   7   3p3/2 -3/2  -2  14      -2.03458215        -3605.538    -1.000
   7   3p3/2 -1/2  -2   3      -2.03459098        -1201.411    -0.334
   7   3p1/2 -1/2   1   5      -2.09615872        -6333.292     0.333
   7   3p3/2  1/2  -2   3      -2.03459982         1202.283     0.333
   7   3p1/2  1/2   1   3      -2.09614986         6332.414    -0.333
   7   3p3/2  3/2  -2   3      -2.03460865         3605.543     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.039
                                      (S)            -0.039
  *********************************************************


          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    -430.21958069     -2312162.182    -0.990
   8   1s1/2  1/2  -1   1    -430.21958148      2312162.156     0.990
                                                     -0.026     0.000

   8   2s1/2 -1/2  -1   7     -48.06396422      -209110.747    -0.998
   8   2s1/2  1/2  -1   3     -48.06412435       209109.855     0.998
                                                     -0.892     0.000

   8   2p3/2 -3/2  -2   9     -40.11867167       -35186.900    -0.998
   8   2p3/2 -1/2  -2   3     -40.11871347       -11726.995    -0.333
   8   2p1/2 -1/2   1   5     -40.75235370       -61885.482     0.332
   8   2p3/2  1/2  -2   3     -40.11875529        11730.889     0.332
   8   2p1/2  1/2   1   3     -40.75231281        61881.741    -0.331
   8   2p3/2  3/2  -2   2     -40.11879710        35186.750     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50184553       -29953.027    -1.000
   8   3s1/2  1/2  -1   3      -4.50222083        29953.417     1.000
                                                      0.390    -0.000

   8   3p3/2 -3/2  -2  14      -2.39416690        -4287.934    -1.000
   8   3p3/2 -1/2  -2   3      -2.39428806        -1423.636    -0.337
   8   3p1/2 -1/2   1   5      -2.47119653        -7574.085     0.337
   8   3p3/2  1/2  -2   3      -2.39440962         1435.096     0.329
   8   3p1/2  1/2   1   3      -2.47107442         7562.537    -0.329
   8   3p3/2  3/2  -2   3      -2.39453156         4288.022     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.526
                                      (S)            -0.528
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000036


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763936
                  INT       -0.0324763936     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000040094
                  INT       -0.0000040094     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001010
                  INT        0.0000001010     RAT   0.9999999996
 IT   2  charge   DNS       -0.0240483117
                  INT       -0.0240483117     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000125445
                  INT       -0.0000125445     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000023975
                  INT       -0.0000023975     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852680
                  INT        0.0010852680     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000802245
                  INT       -0.0000802245     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000015108
                  INT        0.0000015108     RAT   1.0000000000
 IT   4  charge   DNS        0.0152246366
                  INT        0.0152246366     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000888736
                  INT       -0.0000888736     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002683
                  INT       -0.0000002683     RAT   1.0000000001
 IT   5  charge   DNS       -0.0329302645
                  INT       -0.0329302645     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000046100
                  INT       -0.0000046100     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000006
                  INT        0.0000000006     RAT   1.0000000227
 IT   6  charge   DNS       -0.0499936671
                  INT       -0.0499936671     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000204029
                  INT       -0.0000204029     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000004200
                  INT        0.0000004200     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436159213
                  INT       -0.0436159213     RAT   1.0000000000
 IT   7  spin     DNS        0.0000004851
                  INT        0.0000004851     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000016869
                  INT       -0.0000016869     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277767417
                  INT       -0.0277767417     RAT   1.0000000000
 IT   8  spin     DNS        0.0001360210
                  INT        0.0001360210     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000084674
                  INT       -0.0000084674     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999995651
 <SCF>:     TOTDOSEF    30.2881481296  TOTDOSEFX   30.2881481296

 <CHRDNS>:  TOTNOS       8.9999995651  DQ          -0.0000004349
 <CHRDNS>:  TOTDOS      30.2881481296  TOTDOSX     30.2881481296


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000043 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69920417


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.00
  p    1.5605   1.5347    0.0003  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0007   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0012  -0.0000  -0.00003 -0.00000    -0.04 v+c   -0.04
 E_band         1.28631175 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.02
  p    2.6620   0.6619   -0.0005  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3141   2.6044   -0.0157  -0.0002   0.00074 -0.00001    -0.00 cor    0.02
  f    0.3788   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.5205   3.8965   -0.0160  -0.0002   0.00074 -0.00001    -0.06 v+c   -0.04
 E_band         2.21885689 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.12 s      0.11
  p    2.4758   0.7278   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7886   3.5920   -0.0084  -0.0011   0.00029  0.00002     0.01 cor    0.11
  f    0.3654   0.0633    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.7902   4.9896   -0.0085  -0.0012   0.00030  0.00002    -0.11 v+c   -0.00
 E_band         2.86839070 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.19 s      0.23
  p    2.4088   0.7692   -0.0002  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0058  -0.0023  -0.00050  0.00002     0.02 cor    0.23
  f    0.3523   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0058  -0.0024  -0.00050  0.00002    -0.17 v+c    0.06
 E_band         3.50216675 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0001   0.0000  -0.00000 -0.00000     0.03 s      0.00
  p    1.4919   1.5392    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0003  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0001  -0.0000   0.00002  0.00000     0.03 v+c    0.03
 E_band         1.26495718 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0001  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.0715   0.7246    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0055  -0.0001  -0.00026  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0058  -0.0001  -0.00026  0.00000    -0.01 v+c   -0.01
 E_band         2.16196534 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    1.9745   0.7830    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0102   0.0004  -0.00033 -0.00001    -0.00 cor   -0.04
  f    0.3550   0.0657   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0104   0.0004  -0.00033 -0.00001     0.02 v+c   -0.02
 E_band         2.80457166 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0001   0.0001  -0.00000 -0.00000     0.30 s     -0.53
  p    1.9595   0.8148    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2802   4.6079    0.0125   0.0052   0.00176 -0.00007    -0.05 cor   -0.53
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0127   0.0053   0.00176 -0.00007     0.25 v+c   -0.27
 E_band         3.45571488 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0004           -0.00001
 E_band         4.88406467 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039020565037     
 <SCF>:   QEL    21.896544592109358     
 <SCF>:   QEL    22.989639946527731     
 <SCF>:   QEL    24.068281434976388     
 <SCF>:   QEL    13.011770661958156     
 <SCF>:   QEL    21.935751348018531     
 <SCF>:   QEL    23.026557681637904     
 <SCF>:   QEL    24.106877561705758     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00715   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00715   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00715   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00715  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00715  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  5.0754D-07     B =  8.7672D-07
     rms-error for type  2:  V =  8.3748D-07     B =  2.0833D-06
     rms-error for type  3:  V =  1.1193D-06     B =  1.6323D-06
     rms-error for type  4:  V =  1.3454D-06     B =  4.7430D-06
     rms-error for type  5:  V =  1.0877D-06     B =  7.2041D-07
     rms-error for type  6:  V =  3.1957D-07     B =  2.1542D-06
     rms-error for type  7:  V =  5.4820D-07     B =  6.3891D-07
     rms-error for type  8:  V =  1.5003D-06     B =  5.9881D-06
     iter. 186     average:  V =  1.5003D-06     B =  5.9881D-06

     execution time for last iteration        13.735 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 186 ERR 0.150E-05 0.599E-05 EF  0.69920  0.00000 D  30.288 M   0.0004  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622566     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689055
          Ti     2  22   2  p  3/2     -31.266055     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031527     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111247
          V      3  23   2  p  3/2     -35.590955     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204714     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050076     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738295
          Cr     4  24   2  p  3/2     -40.104703     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715431
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054661     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614595     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219581     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823257      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823211       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162292       -23337.710    -1.000
   1   2s1/2  1/2  -1   2      -6.75162241        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238443        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238423        -1181.360    -0.333
   1   2p1/2 -1/2   1   6      -3.99470777        -6005.417     0.333
   1   2p3/2  1/2  -2   2      -3.96238403         1181.323     0.333
   1   2p1/2  1/2   1   2      -3.99470796         6005.453    -0.333
   1   2p3/2  3/2  -2   2      -3.96238383         3544.024     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    -355.62256605     -1761355.434    -0.992
   2   1s1/2  1/2  -1   1    -355.62256592      1761355.435     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321163      -154129.797    -0.999
   2   2s1/2  1/2  -1   2     -38.13320735       154129.820     0.999
                                                      0.023    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605657       -25846.433    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605543        -8615.537    -0.333
   2   2p1/2 -1/2   1   5     -31.68905447       -45067.989     0.332
   2   2p3/2  1/2  -2   6     -31.26605429         8615.420     0.333
   2   2p1/2  1/2   1   2     -31.68905559        45068.102    -0.332
   2   2p3/2  3/2  -2   2     -31.26605315        25846.437     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050291       -21222.666    -1.000
   2   3s1/2  1/2  -1   3      -3.37049058        21222.661     1.000
                                                     -0.005     0.000

   2   3p3/2 -3/2  -2  14      -1.63848137        -2966.695    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847733         -989.108    -0.333
   2   3p1/2 -1/2   1   5      -1.68657598        -5187.467     0.333
   2   3p3/2  1/2  -2   3      -1.63847329          988.688     0.333
   2   3p1/2  1/2   1   3      -1.68658003         5187.888    -0.333
   2   3p3/2  3/2  -2   3      -1.63846925         2966.693     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:  0.00000008

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152682     -2023733.305    -0.991
   3   1s1/2  1/2  -1   1    -392.03152661      2023733.308     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.98690397      -180157.893    -0.998
   3   2s1/2  1/2  -1   2     -42.98687903       180158.029     0.998
                                                      0.137    -0.000

   3   2p3/2 -3/2  -2   9     -35.59096468       -30276.090    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095813       -10092.353    -0.333
   3   2p1/2 -1/2   1   5     -36.11124392       -53013.176     0.332
   3   2p3/2  1/2  -2   3     -35.59095157        10091.714     0.333
   3   2p1/2  1/2   1   2     -36.11125034        53013.792    -0.332
   3   2p3/2  3/2  -2   2     -35.59094502        30276.113     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93369409       -25388.691    -1.000
   3   3s1/2  1/2  -1   3      -3.93362928        25388.648     1.000
                                                     -0.043     0.000

   3   3p3/2 -3/2  -2  14      -2.01607852        -3599.387    -1.000
   3   3p3/2 -1/2  -2   3      -2.01605736        -1200.840    -0.332
   3   3p1/2 -1/2   1   5      -2.07746860        -6321.329     0.332
   3   3p3/2  1/2  -2   3      -2.01603622         1198.751     0.334
   3   3p1/2  1/2   1   3      -2.07748981         6323.428    -0.334
   3   3p3/2  3/2  -2   3      -2.01601509         3599.377     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.097
                                      (S)             0.098
  *********************************************************


          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    -430.20471407     -2312159.493    -0.990
   4   1s1/2  1/2  -1   1    -430.20471357      2312159.503     0.990
                                                      0.010    -0.000

   4   2s1/2 -1/2  -1   7     -48.05010684      -209108.893    -0.998
   4   2s1/2  1/2  -1   2     -48.05004521       209109.235     0.998
                                                      0.342    -0.000

   4   2p3/2 -3/2  -2   9     -40.10472673       -35186.485    -0.998
   4   2p3/2 -1/2  -2   4     -40.10471061       -11729.588    -0.333
   4   2p1/2 -1/2   1   5     -40.73828701       -61882.343     0.332
   4   2p3/2  1/2  -2   3     -40.10469449        11728.088     0.333
   4   2p1/2  1/2   1   3     -40.73830277        61883.785    -0.332
   4   2p3/2  3/2  -2   2     -40.10467838        35186.542     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48968950       -29940.157    -1.000
   4   3s1/2  1/2  -1   3      -4.48954447        29940.011     1.000
                                                     -0.146     0.000

   4   3p3/2 -3/2  -2  14      -2.38267630        -4284.485    -1.000
   4   3p3/2 -1/2  -2   4      -2.38262923        -1430.379    -0.332
   4   3p1/2 -1/2   1   5      -2.45929129        -7560.184     0.331
   4   3p3/2  1/2  -2   3      -2.38258221         1425.946     0.335
   4   3p1/2  1/2   1   3      -2.45933852         7564.650    -0.335
   4   3p3/2  3/2  -2   3      -2.38253525         4284.452     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.205
                                      (S)             0.206
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000017

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085456      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085469       345275.142     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831633       -23350.206    -1.000
   5   2s1/2  1/2  -1   1      -6.76831639        23350.207     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924759        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924761        -1182.336    -0.333
   5   2p1/2 -1/2   1   6      -4.01160070        -6010.452     0.333
   5   2p3/2  1/2  -2   2      -3.97924762         1182.340     0.333
   5   2p1/2  1/2   1   2      -4.01160068         6010.448    -0.333
   5   2p3/2  3/2  -2   1      -3.97924764         3547.014     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    -355.64714817     -1761353.787    -0.992
   6   1s1/2  1/2  -1   1    -355.64714794      1761353.788     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980831      -154128.746    -0.999
   6   2s1/2  1/2  -1   2     -38.15980726       154128.751     0.999
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244246       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244216        -8615.316    -0.333
   6   2p1/2 -1/2   1   5     -31.71543135       -45067.075     0.332
   6   2p3/2  1/2  -2   7     -31.29244185         8615.284     0.333
   6   2p1/2  1/2   1   2     -31.71543165        45067.105    -0.332
   6   2p3/2  3/2  -2   1     -31.29244154        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107202       -21256.182    -1.000
   6   3s1/2  1/2  -1   2      -3.39106869        21256.184     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730532        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730416         -991.538    -0.333
   6   3p1/2 -1/2   1   5      -1.70556363        -5200.812     0.333
   6   3p3/2  1/2  -2   2      -1.65730300          991.418     0.333
   6   3p1/2  1/2   1   2      -1.70556478         5200.931    -0.333
   6   3p3/2  3/2  -2   2      -1.65730184         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.007
                                      (S)             0.007
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000005

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466155     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466140      2023733.581     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01060094      -180158.084    -0.998
   7   2s1/2  1/2  -1   2     -43.01061026       180158.032     0.998
                                                     -0.052     0.000

   7   2p3/2 -3/2  -2   9     -35.61459167       -30275.978    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459409       -10091.873    -0.333
   7   2p1/2 -1/2   1   5     -36.13488590       -53013.360     0.332
   7   2p3/2  1/2  -2   3     -35.61459651        10092.109     0.333
   7   2p1/2  1/2   1   2     -36.13488354        53013.133    -0.332
   7   2p3/2  3/2  -2   2     -35.61459893        30275.969     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95340864       -25413.926    -1.000
   7   3s1/2  1/2  -1   3      -3.95343257        25413.944     1.000
                                                      0.018    -0.000

   7   3p3/2 -3/2  -2  14      -2.03458375        -3605.539    -1.000
   7   3p3/2 -1/2  -2   3      -2.03459151        -1201.464    -0.334
   7   3p1/2 -1/2   1   5      -2.09615817        -6333.238     0.333
   7   3p3/2  1/2  -2   3      -2.03459927         1202.230     0.333
   7   3p1/2  1/2   1   3      -2.09615039         6332.468    -0.333
   7   3p3/2  3/2  -2   3      -2.03460702         3605.543     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.034
                                      (S)            -0.035
  *********************************************************


          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    -430.21958086     -2312162.181    -0.990
   8   1s1/2  1/2  -1   1    -430.21958157      2312162.158     0.990
                                                     -0.023     0.000

   8   2s1/2 -1/2  -1   7     -48.06397254      -209110.701    -0.998
   8   2s1/2  1/2  -1   3     -48.06411617       209109.901     0.998
                                                     -0.800     0.000

   8   2p3/2 -3/2  -2   9     -40.11867821       -35186.892    -0.998
   8   2p3/2 -1/2  -2   3     -40.11871571       -11727.196    -0.333
   8   2p1/2 -1/2   1   5     -40.75235167       -61885.290     0.332
   8   2p3/2  1/2  -2   3     -40.11875321        11730.688     0.332
   8   2p1/2  1/2   1   3     -40.75231499        61881.934    -0.331
   8   2p3/2  3/2  -2   2     -40.11879072        35186.757     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50186487       -29953.048    -1.000
   8   3s1/2  1/2  -1   3      -4.50220151        29953.397     1.000
                                                      0.349    -0.000

   8   3p3/2 -3/2  -2  14      -2.39418569        -4287.939    -1.000
   8   3p3/2 -1/2  -2   3      -2.39429441        -1424.219    -0.337
   8   3p1/2 -1/2   1   5      -2.47119018        -7573.498     0.337
   8   3p3/2  1/2  -2   3      -2.39440344         1434.498     0.329
   8   3p1/2  1/2   1   3      -2.47108064         7563.140    -0.329
   8   3p3/2  3/2  -2   3      -2.39451279         4288.018     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.472
                                      (S)            -0.474
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000032


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324763974
                  INT       -0.0324763974     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000035909
                  INT       -0.0000035909     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000904
                  INT        0.0000000904     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240482817
                  INT       -0.0240482817     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000112246
                  INT       -0.0000112246     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000021524
                  INT       -0.0000021524     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852791
                  INT        0.0010852791     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000718471
                  INT       -0.0000718471     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000013504
                  INT        0.0000013504     RAT   1.0000000000
 IT   4  charge   DNS        0.0152246443
                  INT        0.0152246443     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000795806
                  INT       -0.0000795806     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002396
                  INT       -0.0000002396     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329302651
                  INT       -0.0329302651     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000041307
                  INT       -0.0000041307     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000005
                  INT        0.0000000005     RAT   0.9999999184
 IT   6  charge   DNS       -0.0499936684
                  INT       -0.0499936684     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000182815
                  INT       -0.0000182815     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003745
                  INT        0.0000003745     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436159338
                  INT       -0.0436159338     RAT   1.0000000000
 IT   7  spin     DNS        0.0000003335
                  INT        0.0000003335     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000015060
                  INT       -0.0000015060     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277767899
                  INT       -0.0277767899     RAT   1.0000000000
 IT   8  spin     DNS        0.0001219246
                  INT        0.0001219246     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000075905
                  INT       -0.0000075905     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997639
 <SCF>:     TOTDOSEF    30.2881432458  TOTDOSEFX   30.2881432458

 <CHRDNS>:  TOTNOS       8.9999997639  DQ          -0.0000002361
 <CHRDNS>:  TOTDOS      30.2881432458  TOTDOSX     30.2881432458


 *******************************************************************************

 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    0.69920418


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.00
  p    1.5605   1.5347    0.0003  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0006   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0011  -0.0000  -0.00003 -0.00000    -0.04 v+c   -0.04
 E_band         1.28631177 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.02
  p    2.6620   0.6619   -0.0005  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3141   2.6044   -0.0140  -0.0002   0.00066 -0.00001    -0.00 cor    0.02
  f    0.3788   0.0666    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.5205   3.8965   -0.0144  -0.0002   0.00066 -0.00001    -0.05 v+c   -0.03
 E_band         2.21885695 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.11 s      0.10
  p    2.4758   0.7279   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7885   3.5920   -0.0075  -0.0010   0.00027  0.00001     0.01 cor    0.10
  f    0.3654   0.0633    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  20.7902   4.9896   -0.0077  -0.0010   0.00027  0.00001    -0.10 v+c   -0.00
 E_band         2.86839076 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.17 s      0.21
  p    2.4088   0.7692   -0.0002  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0052  -0.0020  -0.00045  0.00002     0.02 cor    0.21
  f    0.3523   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  19.1709   6.0683    0.0052  -0.0021  -0.00045  0.00002    -0.16 v+c    0.05
 E_band         3.50216688 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0001   0.0000  -0.00000 -0.00000     0.03 s      0.00
  p    1.4919   1.5392    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0003  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0001  -0.0000   0.00002  0.00000     0.03 v+c    0.03
 E_band         1.26495720 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.0715   0.7246    0.0001  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0050  -0.0001  -0.00023  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0052  -0.0001  -0.00023  0.00000    -0.01 v+c   -0.01
 E_band         2.16196533 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    1.9745   0.7830    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0091   0.0004  -0.00029 -0.00001    -0.00 cor   -0.03
  f    0.3550   0.0657   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0093   0.0003  -0.00030 -0.00001     0.01 v+c   -0.02
 E_band         2.80457165 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0001   0.0000  -0.00000 -0.00000     0.27 s     -0.47
  p    1.9595   0.8148    0.0001   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2802   4.6079    0.0112   0.0047   0.00158 -0.00007    -0.05 cor   -0.47
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0114   0.0048   0.00158 -0.00007     0.23 v+c   -0.25
 E_band         3.45571490 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0003           -0.00001
 E_band         4.88406473 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039019932553     
 <SCF>:   QEL    21.896544630953684     
 <SCF>:   QEL    22.989640011584004     
 <SCF>:   QEL    24.068281602592677     
 <SCF>:   QEL    13.011770652434869     
 <SCF>:   QEL    21.935751306551797     
 <SCF>:   QEL    23.026557639449798     
 <SCF>:   QEL    24.106877421150323     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00715   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00715   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00715   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00715  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00715  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  1.0614D-06     B =  8.8171D-07
     rms-error for type  2:  V =  9.3919D-07     B =  2.4567D-06
     rms-error for type  3:  V =  8.5978D-07     B =  1.5166D-06
     rms-error for type  4:  V =  7.7017D-07     B =  4.1940D-06
     rms-error for type  5:  V =  2.3411D-07     B =  6.8652D-07
     rms-error for type  6:  V =  3.4965D-07     B =  2.4048D-06
     rms-error for type  7:  V =  6.9486D-07     B =  1.5055D-07
     rms-error for type  8:  V =  2.4289D-07     B =  5.5507D-06
     iter. 187     average:  V =  1.0614D-06     B =  5.5507D-06

     execution time for last iteration        13.783 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 187 ERR 0.106E-05 0.555E-05 EF  0.69920  0.00000 D  30.288 M   0.0003  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622565     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689055
          Ti     2  22   2  p  3/2     -31.266055     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031526     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111247
          V      3  23   2  p  3/2     -35.590955     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204713     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050076     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738295
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614595     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219581     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118735     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823234      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823194       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162286       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162242        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238435        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238418        -1181.357    -0.333
   1   2p1/2 -1/2   1   6      -3.99470774        -6005.419     0.333
   1   2p3/2  1/2  -2   2      -3.96238400         1181.325     0.333
   1   2p1/2  1/2   1   2      -3.99470791         6005.451    -0.333
   1   2p3/2  3/2  -2   2      -3.96238382         3544.024     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    -355.62256550     -1761355.434    -0.992
   2   1s1/2  1/2  -1   1    -355.62256538      1761355.434     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321109      -154129.798    -0.999
   2   2s1/2  1/2  -1   2     -38.13320742       154129.818     0.999
                                                      0.019    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605606       -25846.434    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605508        -8615.529    -0.333
   2   2p1/2 -1/2   1   5     -31.68905428       -45067.997     0.332
   2   2p3/2  1/2  -2   6     -31.26605410         8615.428     0.333
   2   2p1/2  1/2   1   2     -31.68905524        45068.094    -0.332
   2   2p3/2  3/2  -2   2     -31.26605312        25846.437     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050200       -21222.665    -1.000
   2   3s1/2  1/2  -1   3      -3.37049143        21222.661     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.63848048        -2966.694    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847702         -989.078    -0.333
   2   3p1/2 -1/2   1   5      -1.68657624        -5187.497     0.333
   2   3p3/2  1/2  -2   3      -1.63847355          988.718     0.333
   2   3p1/2  1/2   1   3      -1.68657971         5187.858    -0.333
   2   3p3/2  3/2  -2   3      -1.63847009         2966.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000007

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152618     -2023733.304    -0.991
   3   1s1/2  1/2  -1   1    -392.03152599      2023733.307     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98690211      -180157.901    -0.998
   3   2s1/2  1/2  -1   2     -42.98688031       180158.020     0.998
                                                      0.120    -0.000

   3   2p3/2 -3/2  -2   9     -35.59096311       -30276.091    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095738       -10092.313    -0.333
   3   2p1/2 -1/2   1   5     -36.11124399       -53013.214     0.332
   3   2p3/2  1/2  -2   2     -35.59095165        10091.754     0.333
   3   2p1/2  1/2   1   2     -36.11124960        53013.753    -0.332
   3   2p3/2  3/2  -2   2     -35.59094592        30276.111     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93368998       -25388.688    -1.000
   3   3s1/2  1/2  -1   3      -3.93363333        25388.651     1.000
                                                     -0.037     0.000

   3   3p3/2 -3/2  -2  14      -2.01607450        -3599.386    -1.000
   3   3p3/2 -1/2  -2   3      -2.01605601        -1200.708    -0.332
   3   3p1/2 -1/2   1   5      -2.07746991        -6321.462     0.332
   3   3p3/2  1/2  -2   3      -2.01603753         1198.882     0.334
   3   3p1/2  1/2   1   3      -2.07748844         6323.296    -0.334
   3   3p3/2  3/2  -2   3      -2.01601906         3599.377     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.085
                                      (S)             0.085
  *********************************************************


          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    -430.20471342     -2312159.493    -0.990
   4   1s1/2  1/2  -1   1    -430.20471298      2312159.502     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05010270      -209108.914    -0.998
   4   2s1/2  1/2  -1   2     -48.05004875       209109.213     0.998
                                                      0.300    -0.000

   4   2p3/2 -3/2  -2   9     -40.10472337       -35186.488    -0.998
   4   2p3/2 -1/2  -2   4     -40.10470927       -11729.495    -0.333
   4   2p1/2 -1/2   1   5     -40.73828765       -61882.432     0.332
   4   2p3/2  1/2  -2   3     -40.10469516        11728.181     0.333
   4   2p1/2  1/2   1   3     -40.73830145        61883.694    -0.332
   4   2p3/2  3/2  -2   2     -40.10468106        35186.539     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48968043       -29940.148    -1.000
   4   3s1/2  1/2  -1   3      -4.48955349        29940.020     1.000
                                                     -0.128     0.000

   4   3p3/2 -3/2  -2  14      -2.38266749        -4284.483    -1.000
   4   3p3/2 -1/2  -2   4      -2.38262629        -1430.101    -0.332
   4   3p1/2 -1/2   1   5      -2.45929420        -7560.463     0.332
   4   3p3/2  1/2  -2   3      -2.38258513         1426.220     0.335
   4   3p1/2  1/2   1   3      -2.45933554         7564.373    -0.334
   4   3p3/2  3/2  -2   3      -2.38254402         4284.454     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.180
                                      (S)             0.181
  *********************************************************


          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    -109.41085459      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085470       345275.142     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831631       -23350.206    -1.000
   5   2s1/2  1/2  -1   1      -6.76831636        23350.207     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924757        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924758        -1182.337    -0.333
   5   2p1/2 -1/2   1   6      -4.01160067        -6010.451     0.333
   5   2p3/2  1/2  -2   2      -3.97924760         1182.340     0.333
   5   2p1/2  1/2   1   2      -4.01160065         6010.448    -0.333
   5   2p3/2  3/2  -2   1      -3.97924761         3547.014     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    -355.64714831     -1761353.787    -0.992
   6   1s1/2  1/2  -1   1    -355.64714811      1761353.788     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980834      -154128.746    -0.999
   6   2s1/2  1/2  -1   2     -38.15980737       154128.751     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244251       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244222        -8615.315    -0.333
   6   2p1/2 -1/2   1   5     -31.71543144       -45067.076     0.332
   6   2p3/2  1/2  -2   7     -31.29244194         8615.286     0.333
   6   2p1/2  1/2   1   2     -31.71543172        45067.104    -0.332
   6   2p3/2  3/2  -2   1     -31.29244165        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107189       -21256.183    -1.000
   6   3s1/2  1/2  -1   2      -3.39106881        21256.184     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730517        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730410         -991.534    -0.333
   6   3p1/2 -1/2   1   5      -1.70556367        -5200.817     0.333
   6   3p3/2  1/2  -2   2      -1.65730303          991.423     0.333
   6   3p1/2  1/2   1   2      -1.70556473         5200.927    -0.333
   6   3p3/2  3/2  -2   2      -1.65730197         2974.435     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:  0.00000005

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466165     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466152      2023733.581     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01060165      -180158.081    -0.998
   7   2s1/2  1/2  -1   2     -43.01060964       180158.036     0.998
                                                     -0.045     0.000

   7   2p3/2 -3/2  -2   9     -35.61459225       -30275.978    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459432       -10091.890    -0.333
   7   2p1/2 -1/2   1   5     -36.13488579       -53013.344     0.332
   7   2p3/2  1/2  -2   2     -35.61459639        10092.092     0.333
   7   2p1/2  1/2   1   2     -36.13488376        53013.150    -0.332
   7   2p3/2  3/2  -2   2     -35.61459846        30275.970     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95341035       -25413.927    -1.000
   7   3s1/2  1/2  -1   3      -3.95343085        25413.942     1.000
                                                      0.016    -0.000

   7   3p3/2 -3/2  -2  14      -2.03458542        -3605.539    -1.000
   7   3p3/2 -1/2  -2   3      -2.03459206        -1201.519    -0.334
   7   3p1/2 -1/2   1   5      -2.09615760        -6333.183     0.333
   7   3p3/2  1/2  -2   3      -2.03459870         1202.175     0.333
   7   3p1/2  1/2   1   3      -2.09615094         6332.523    -0.333
   7   3p3/2  3/2  -2   3      -2.03460535         3605.543     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.029
                                      (S)            -0.030
  *********************************************************


          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    -430.21958093     -2312162.180    -0.990
   8   1s1/2  1/2  -1   1    -430.21958156      2312162.159     0.990
                                                     -0.021     0.000

   8   2s1/2 -1/2  -1   7     -48.06398123      -209110.653    -0.998
   8   2s1/2  1/2  -1   3     -48.06410760       209109.949     0.998
                                                     -0.704     0.000

   8   2p3/2 -3/2  -2   9     -40.11868503       -35186.884    -0.998
   8   2p3/2 -1/2  -2   3     -40.11871802       -11727.406    -0.333
   8   2p1/2 -1/2   1   5     -40.75234952       -61885.088     0.332
   8   2p3/2  1/2  -2   3     -40.11875102        11730.478     0.333
   8   2p1/2  1/2   1   3     -40.75231726        61882.136    -0.331
   8   2p3/2  3/2  -2   2     -40.11878402        35186.766     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50188513       -29953.069    -1.000
   8   3s1/2  1/2  -1   3      -4.50218129        29953.376     1.000
                                                      0.307    -0.000

   8   3p3/2 -3/2  -2  14      -2.39420537        -4287.944    -1.000
   8   3p3/2 -1/2  -2   3      -2.39430105        -1424.829    -0.337
   8   3p1/2 -1/2   1   5      -2.47118354        -7572.882     0.336
   8   3p3/2  1/2  -2   3      -2.39439697         1433.872     0.330
   8   3p1/2  1/2   1   3      -2.47108718         7563.770    -0.330
   8   3p3/2  3/2  -2   3      -2.39449314         4288.013     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.415
                                      (S)            -0.417
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000028


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324764005
                  INT       -0.0324764005     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000031541
                  INT       -0.0000031541     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000793
                  INT        0.0000000793     RAT   0.9999999994
 IT   2  charge   DNS       -0.0240482591
                  INT       -0.0240482591     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000098496
                  INT       -0.0000098496     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000018956
                  INT       -0.0000018956     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852877
                  INT        0.0010852877     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000630651
                  INT       -0.0000630651     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000011818
                  INT        0.0000011818     RAT   1.0000000000
 IT   4  charge   DNS        0.0152246531
                  INT        0.0152246531     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000698535
                  INT       -0.0000698535     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002096
                  INT       -0.0000002096     RAT   0.9999999998
 IT   5  charge   DNS       -0.0329302652
                  INT       -0.0329302652     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000036292
                  INT       -0.0000036292     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000003
                  INT        0.0000000003     RAT   0.9999998613
 IT   6  charge   DNS       -0.0499936698
                  INT       -0.0499936698     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000160636
                  INT       -0.0000160636     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003266
                  INT        0.0000003266     RAT   0.9999999999
 IT   7  charge   DNS       -0.0436159441
                  INT       -0.0436159441     RAT   1.0000000000
 IT   7  spin     DNS        0.0000001738
                  INT        0.0000001738     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000013174
                  INT       -0.0000013174     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277768313
                  INT       -0.0277768313     RAT   1.0000000000
 IT   8  spin     DNS        0.0001071509
                  INT        0.0001071509     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000066726
                  INT       -0.0000066726     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998461
 <SCF>:     TOTDOSEF    30.2881402117  TOTDOSEFX   30.2881402117

 <CHRDNS>:  TOTNOS       8.9999998461  DQ          -0.0000001539
 <CHRDNS>:  TOTDOS      30.2881402117  TOTDOSX     30.2881402117


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000015 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69920418


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.5605   1.5347    0.0003  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0005   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0009  -0.0000  -0.00002 -0.00000    -0.03 v+c   -0.03
 E_band         1.28631179 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    2.6620   0.6619   -0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3141   2.6044   -0.0123  -0.0002   0.00058 -0.00001    -0.00 cor    0.02
  f    0.3788   0.0666    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.5205   3.8965   -0.0126  -0.0002   0.00058 -0.00001    -0.05 v+c   -0.03
 E_band         2.21885698 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.09
  p    2.4758   0.7279   -0.0002  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   17.7885   3.5920   -0.0066  -0.0009   0.00023  0.00001     0.01 cor    0.08
  f    0.3654   0.0633    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.7902   4.9896   -0.0067  -0.0009   0.00023  0.00001    -0.09 v+c   -0.00
 E_band         2.86839081 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.15 s      0.18
  p    2.4088   0.7692   -0.0001  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0046  -0.0018  -0.00039  0.00002     0.01 cor    0.18
  f    0.3523   0.0605    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  19.1709   6.0683    0.0046  -0.0018  -0.00039  0.00002    -0.14 v+c    0.04
 E_band         3.50216698 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.4919   1.5392    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0001  -0.0000   0.00002  0.00000     0.02 v+c    0.02
 E_band         1.26495720 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.0715   0.7246    0.0001  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0043  -0.0001  -0.00020  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0045  -0.0001  -0.00021  0.00000    -0.01 v+c   -0.01
 E_band         2.16196530 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    1.9745   0.7830    0.0001  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0079   0.0003  -0.00026 -0.00001    -0.00 cor   -0.03
  f    0.3550   0.0657   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0082   0.0003  -0.00026 -0.00001     0.01 v+c   -0.02
 E_band         2.80457162 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0001   0.0000  -0.00000 -0.00000     0.24 s     -0.42
  p    1.9595   0.8148    0.0001   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2802   4.6079    0.0098   0.0041   0.00139 -0.00006    -0.04 cor   -0.41
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0100   0.0042   0.00139 -0.00006     0.20 v+c   -0.22
 E_band         3.45571492 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0003           -0.00001
 E_band         4.88406477 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039058980084     
 <SCF>:   QEL    21.896544638646095     
 <SCF>:   QEL    22.989640068914081     
 <SCF>:   QEL    24.068281743465899     
 <SCF>:   QEL    13.011770600553429     
 <SCF>:   QEL    21.935751239024917     
 <SCF>:   QEL    23.026557590298140     
 <SCF>:   QEL    24.106877326568782     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00715   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00715   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00715   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00715  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00715  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  1.1768D-06     B =  8.9779D-07
     rms-error for type  2:  V =  1.6128D-06     B =  2.7956D-06
     rms-error for type  3:  V =  7.3102D-07     B =  1.5337D-06
     rms-error for type  4:  V =  1.4939D-06     B =  3.6567D-06
     rms-error for type  5:  V =  3.9547D-07     B =  6.3385D-07
     rms-error for type  6:  V =  2.5664D-07     B =  2.5775D-06
     rms-error for type  7:  V =  8.5554D-07     B =  3.6675D-07
     rms-error for type  8:  V =  8.4704D-07     B =  5.0554D-06
     iter. 188     average:  V =  1.6128D-06     B =  5.0554D-06

     execution time for last iteration        13.732 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 188 ERR 0.161E-05 0.506E-05 EF  0.69920  0.00000 D  30.288 M   0.0003  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622565     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689055
          Ti     2  22   2  p  3/2     -31.266055     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031526     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111247
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204713     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050076     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614595     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219581     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118735     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823230      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823192       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162285       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162243        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238434        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238417        -1181.357    -0.333
   1   2p1/2 -1/2   1   6      -3.99470774        -6005.420     0.333
   1   2p3/2  1/2  -2   2      -3.96238401         1181.326     0.333
   1   2p1/2  1/2   1   2      -3.99470791         6005.450    -0.333
   1   2p3/2  3/2  -2   2      -3.96238384         3544.024     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    -355.62256531     -1761355.433    -0.992
   2   1s1/2  1/2  -1   1    -355.62256519      1761355.434     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321091      -154129.799    -0.999
   2   2s1/2  1/2  -1   2     -38.13320746       154129.817     0.999
                                                      0.018    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605589       -25846.434    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605497        -8615.526    -0.333
   2   2p1/2 -1/2   1   5     -31.68905422       -45068.000     0.332
   2   2p3/2  1/2  -2   6     -31.26605405         8615.431     0.333
   2   2p1/2  1/2   1   2     -31.68905513        45068.091    -0.332
   2   2p3/2  3/2  -2   2     -31.26605312        25846.437     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050168       -21222.665    -1.000
   2   3s1/2  1/2  -1   3      -3.37049175        21222.661     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.63848017        -2966.694    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847692         -989.067    -0.333
   2   3p1/2 -1/2   1   5      -1.68657635        -5187.507     0.333
   2   3p3/2  1/2  -2   3      -1.63847366          988.729     0.333
   2   3p1/2  1/2   1   3      -1.68657961         5187.847    -0.333
   2   3p3/2  3/2  -2   3      -1.63847040         2966.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (S)             0.015
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000007

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152598     -2023733.304    -0.991
   3   1s1/2  1/2  -1   1    -392.03152580      2023733.307     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98690151      -180157.903    -0.998
   3   2s1/2  1/2  -1   2     -42.98688075       180158.017     0.998
                                                      0.114    -0.000

   3   2p3/2 -3/2  -2   9     -35.59096261       -30276.091    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095716       -10092.300    -0.333
   3   2p1/2 -1/2   1   5     -36.11124404       -53013.227     0.332
   3   2p3/2  1/2  -2   2     -35.59095170        10091.768     0.333
   3   2p1/2  1/2   1   2     -36.11124938        53013.740    -0.332
   3   2p3/2  3/2  -2   2     -35.59094625        30276.111     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93368862       -25388.687    -1.000
   3   3s1/2  1/2  -1   3      -3.93363468        25388.652     1.000
                                                     -0.035     0.000

   3   3p3/2 -3/2  -2  14      -2.01607317        -3599.386    -1.000
   3   3p3/2 -1/2  -2   3      -2.01605557        -1200.664    -0.332
   3   3p1/2 -1/2   1   5      -2.07747035        -6321.506     0.332
   3   3p3/2  1/2  -2   3      -2.01603797         1198.926     0.334
   3   3p1/2  1/2   1   3      -2.07748800         6323.252    -0.334
   3   3p3/2  3/2  -2   3      -2.01602039         3599.377     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.081
                                      (S)             0.081
  *********************************************************


          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    -430.20471321     -2312159.493    -0.990
   4   1s1/2  1/2  -1   1    -430.20471280      2312159.501     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05010128      -209108.921    -0.998
   4   2s1/2  1/2  -1   2     -48.05005002       209109.206     0.998
                                                      0.285    -0.000

   4   2p3/2 -3/2  -2   9     -40.10472223       -35186.489    -0.998
   4   2p3/2 -1/2  -2   4     -40.10470883       -11729.462    -0.333
   4   2p1/2 -1/2   1   5     -40.73828790       -61882.464     0.332
   4   2p3/2  1/2  -2   3     -40.10469542        11728.214     0.333
   4   2p1/2  1/2   1   2     -40.73830101        61883.663    -0.332
   4   2p3/2  3/2  -2   2     -40.10468202        35186.537     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48967728       -29940.145    -1.000
   4   3s1/2  1/2  -1   3      -4.48955665        29940.023     1.000
                                                     -0.122     0.000

   4   3p3/2 -3/2  -2  14      -2.38266442        -4284.482    -1.000
   4   3p3/2 -1/2  -2   4      -2.38262527        -1430.004    -0.332
   4   3p1/2 -1/2   1   5      -2.45929523        -7560.561     0.332
   4   3p3/2  1/2  -2   3      -2.38258616         1426.317     0.335
   4   3p1/2  1/2   1   3      -2.45933451         7564.276    -0.334
   4   3p3/2  3/2  -2   3      -2.38254709         4284.455     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.171
                                      (S)             0.172
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000014

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085462      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085473       345275.142     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831632       -23350.206    -1.000
   5   2s1/2  1/2  -1   1      -6.76831637        23350.207     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924758        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924759        -1182.337    -0.333
   5   2p1/2 -1/2   1   6      -4.01160068        -6010.451     0.333
   5   2p3/2  1/2  -2   2      -3.97924761         1182.340     0.333
   5   2p1/2  1/2   1   2      -4.01160067         6010.448    -0.333
   5   2p3/2  3/2  -2   1      -3.97924762         3547.014     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    -355.64714837     -1761353.788    -0.992
   6   1s1/2  1/2  -1   1    -355.64714818      1761353.788     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980836      -154128.746    -0.999
   6   2s1/2  1/2  -1   2     -38.15980743       154128.751     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244254       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244226        -8615.314    -0.333
   6   2p1/2 -1/2   1   5     -31.71543149       -45067.077     0.332
   6   2p3/2  1/2  -2   7     -31.29244199         8615.286     0.333
   6   2p1/2  1/2   1   2     -31.71543176        45067.104    -0.332
   6   2p3/2  3/2  -2   1     -31.29244172        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107183       -21256.183    -1.000
   6   3s1/2  1/2  -1   2      -3.39106888        21256.184     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730511        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730409         -991.531    -0.333
   6   3p1/2 -1/2   1   5      -1.70556370        -5200.819     0.333
   6   3p3/2  1/2  -2   2      -1.65730307          991.425     0.333
   6   3p1/2  1/2   1   2      -1.70556472         5200.925    -0.333
   6   3p3/2  3/2  -2   2      -1.65730204         2974.435     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:  0.00000005

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466170     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466157      2023733.581     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01060193      -180158.079    -0.998
   7   2s1/2  1/2  -1   2     -43.01060944       180158.037     0.998
                                                     -0.042     0.000

   7   2p3/2 -3/2  -2   9     -35.61459247       -30275.977    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459442       -10091.896    -0.333
   7   2p1/2 -1/2   1   5     -36.13488577       -53013.338     0.332
   7   2p3/2  1/2  -2   2     -35.61459637        10092.086     0.333
   7   2p1/2  1/2   1   2     -36.13488386        53013.156    -0.332
   7   2p3/2  3/2  -2   2     -35.61459832        30275.970     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95341098       -25413.927    -1.000
   7   3s1/2  1/2  -1   3      -3.95343025        25413.942     1.000
                                                      0.015    -0.000

   7   3p3/2 -3/2  -2  14      -2.03458603        -3605.539    -1.000
   7   3p3/2 -1/2  -2   3      -2.03459227        -1201.539    -0.333
   7   3p1/2 -1/2   1   5      -2.09615741        -6333.163     0.333
   7   3p3/2  1/2  -2   3      -2.03459851         1202.155     0.333
   7   3p1/2  1/2   1   3      -2.09615115         6332.543    -0.333
   7   3p3/2  3/2  -2   3      -2.03460476         3605.543     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.028
                                      (S)            -0.028
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000004

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21958091     -2312162.179    -0.990
   8   1s1/2  1/2  -1   1    -430.21958151      2312162.159     0.990
                                                     -0.020     0.000

   8   2s1/2 -1/2  -1   7     -48.06398431      -209110.636    -0.998
   8   2s1/2  1/2  -1   3     -48.06410454       209109.966     0.998
                                                     -0.669     0.000

   8   2p3/2 -3/2  -2   9     -40.11868744       -35186.881    -0.998
   8   2p3/2 -1/2  -2   3     -40.11871883       -11727.480    -0.333
   8   2p1/2 -1/2   1   5     -40.75234874       -61885.016     0.332
   8   2p3/2  1/2  -2   3     -40.11875022        11730.404     0.333
   8   2p1/2  1/2   1   3     -40.75231804        61882.208    -0.331
   8   2p3/2  3/2  -2   2     -40.11878162        35186.768     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50189233       -29953.076    -1.000
   8   3s1/2  1/2  -1   3      -4.50217412        29953.369     1.000
                                                      0.292    -0.000

   8   3p3/2 -3/2  -2  14      -2.39421237        -4287.945    -1.000
   8   3p3/2 -1/2  -2   3      -2.39430341        -1425.047    -0.336
   8   3p1/2 -1/2   1   5      -2.47118119        -7572.663     0.336
   8   3p3/2  1/2  -2   3      -2.39439468         1433.651     0.330
   8   3p1/2  1/2   1   3      -2.47108950         7563.993    -0.330
   8   3p3/2  3/2  -2   3      -2.39448616         4288.011     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.395
                                      (S)            -0.397
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000027


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324764030
                  INT       -0.0324764030     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000029980
                  INT       -0.0000029980     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000754
                  INT        0.0000000754     RAT   1.0000000003
 IT   2  charge   DNS       -0.0240482398
                  INT       -0.0240482398     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000093607
                  INT       -0.0000093607     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000018038
                  INT       -0.0000018038     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852939
                  INT        0.0010852939     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000599934
                  INT       -0.0000599934     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000011246
                  INT        0.0000011246     RAT   1.0000000000
 IT   4  charge   DNS        0.0152246514
                  INT        0.0152246514     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000664190
                  INT       -0.0000664190     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000001986
                  INT       -0.0000001986     RAT   0.9999999998
 IT   5  charge   DNS       -0.0329302660
                  INT       -0.0329302660     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000034514
                  INT       -0.0000034514     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000003
                  INT        0.0000000003     RAT   0.9999999794
 IT   6  charge   DNS       -0.0499936721
                  INT       -0.0499936721     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000152744
                  INT       -0.0000152744     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000003104
                  INT        0.0000003104     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436159518
                  INT       -0.0436159518     RAT   1.0000000000
 IT   7  spin     DNS        0.0000001318
                  INT        0.0000001318     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000012499
                  INT       -0.0000012499     RAT   1.0000000001
 IT   8  charge   DNS       -0.0277768514
                  INT       -0.0277768514     RAT   1.0000000000
 IT   8  spin     DNS        0.0001019460
                  INT        0.0001019460     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000063469
                  INT       -0.0000063469     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001268
 <SCF>:     TOTDOSEF    30.2881367784  TOTDOSEFX   30.2881367784

 <CHRDNS>:  TOTNOS       9.0000001268  DQ           0.0000001268
 <CHRDNS>:  TOTDOS      30.2881367784  TOTDOSX     30.2881367784


 *******************************************************************************

 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    0.69920418


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.5605   1.5347    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0005   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0009  -0.0000  -0.00002 -0.00000    -0.03 v+c   -0.03
 E_band         1.28631177 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    2.6620   0.6619   -0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3141   2.6044   -0.0117  -0.0002   0.00056 -0.00001    -0.00 cor    0.01
  f    0.3788   0.0666    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.5205   3.8965   -0.0120  -0.0002   0.00055 -0.00001    -0.04 v+c   -0.03
 E_band         2.21885700 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.09 s      0.08
  p    2.4758   0.7279   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.7885   3.5920   -0.0063  -0.0008   0.00022  0.00001     0.01 cor    0.08
  f    0.3654   0.0633    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.7902   4.9896   -0.0064  -0.0009   0.00022  0.00001    -0.08 v+c   -0.00
 E_band         2.86839081 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.14 s      0.17
  p    2.4088   0.7692   -0.0001  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0044  -0.0017  -0.00037  0.00001     0.01 cor    0.17
  f    0.3523   0.0605    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  19.1709   6.0683    0.0043  -0.0018  -0.00037  0.00001    -0.13 v+c    0.04
 E_band         3.50216698 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.4919   1.5392    0.0003  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0001  -0.0000   0.00001  0.00000     0.02 v+c    0.02
 E_band         1.26495718 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.0715   0.7246    0.0001  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0041  -0.0001  -0.00019  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0043  -0.0001  -0.00020  0.00000    -0.01 v+c   -0.01
 E_band         2.16196529 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    1.9745   0.7830    0.0001  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0076   0.0003  -0.00024 -0.00001    -0.00 cor   -0.03
  f    0.3550   0.0657   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0078   0.0003  -0.00025 -0.00001     0.01 v+c   -0.02
 E_band         2.80457159 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0001   0.0000  -0.00000 -0.00000     0.23 s     -0.40
  p    1.9595   0.8148    0.0001   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   21.2802   4.6079    0.0093   0.0039   0.00133 -0.00006    -0.04 cor   -0.39
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0095   0.0040   0.00132 -0.00006     0.19 v+c   -0.21
 E_band         3.45571489 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0003           -0.00001
 E_band         4.88406474 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039063311595     
 <SCF>:   QEL    21.896544683798712     
 <SCF>:   QEL    22.989640091245015     
 <SCF>:   QEL    24.068281769422093     
 <SCF>:   QEL    13.011770602398443     
 <SCF>:   QEL    21.935751240125242     
 <SCF>:   QEL    23.026557574820597     
 <SCF>:   QEL    24.106877266387510     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00715   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00715   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00715   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656  -0.00000    2   0.00715  -0.00501
       8   721  24  24.10688   0.10688   0.00000    2   0.00715  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  1.2230D-06     B =  8.7193D-07
     rms-error for type  2:  V =  1.2495D-06     B =  2.9056D-06
     rms-error for type  3:  V =  6.1501D-07     B =  1.3292D-06
     rms-error for type  4:  V =  1.5629D-06     B =  3.4421D-06
     rms-error for type  5:  V =  6.0255D-07     B =  6.0613D-07
     rms-error for type  6:  V =  3.6964D-07     B =  2.5741D-06
     rms-error for type  7:  V =  8.4931D-07     B =  5.8694D-07
     rms-error for type  8:  V =  1.4573D-06     B =  4.8735D-06
     iter. 189     average:  V =  1.5629D-06     B =  4.8735D-06

     execution time for last iteration        13.736 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 189 ERR 0.156E-05 0.487E-05 EF  0.69920 -0.00000 D  30.288 M   0.0003  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622565     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031525     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204712     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614595     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219581     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823226      -345271.653    -0.997
   1   1s1/2  1/2  -1   2    -109.38823191       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162286       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162247        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238433        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238418        -1181.355    -0.333
   1   2p1/2 -1/2   1   6      -3.99470777        -6005.421     0.333
   1   2p3/2  1/2  -2   2      -3.96238403         1181.327     0.333
   1   2p1/2  1/2   1   2      -3.99470792         6005.449    -0.333
   1   2p3/2  3/2  -2   2      -3.96238388         3544.024     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    -355.62256478     -1761355.433    -0.992
   2   1s1/2  1/2  -1   1    -355.62256467      1761355.433     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13321058      -154129.799    -0.999
   2   2s1/2  1/2  -1   2     -38.13320740       154129.816     0.999
                                                      0.017    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605555       -25846.434    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605470        -8615.522    -0.333
   2   2p1/2 -1/2   1   5     -31.68905403       -45068.003     0.332
   2   2p3/2  1/2  -2   6     -31.26605385         8615.435     0.333
   2   2p1/2  1/2   1   2     -31.68905486        45068.087    -0.332
   2   2p3/2  3/2  -2   2     -31.26605300        25846.436     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37050129       -21222.665    -1.000
   2   3s1/2  1/2  -1   3      -3.37049213        21222.661     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.63847979        -2966.694    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847679         -989.054    -0.333
   2   3p1/2 -1/2   1   5      -1.68657647        -5187.521     0.333
   2   3p3/2  1/2  -2   3      -1.63847379          988.742     0.333
   2   3p1/2  1/2   1   3      -1.68657948         5187.833    -0.333
   2   3p3/2  3/2  -2   3      -1.63847079         2966.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.014
                                      (S)             0.014
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000006

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152545     -2023733.304    -0.991
   3   1s1/2  1/2  -1   1    -392.03152529      2023733.307     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98690040      -180157.908    -0.998
   3   2s1/2  1/2  -1   2     -42.98688150       180158.011     0.998
                                                      0.104    -0.000

   3   2p3/2 -3/2  -2   9     -35.59096166       -30276.092    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095669       -10092.276    -0.333
   3   2p1/2 -1/2   1   5     -36.11124405       -53013.250     0.332
   3   2p3/2  1/2  -2   2     -35.59095172        10091.791     0.333
   3   2p1/2  1/2   1   2     -36.11124892        53013.716    -0.332
   3   2p3/2  3/2  -2   2     -35.59094676        30276.110     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93368623       -25388.685    -1.000
   3   3s1/2  1/2  -1   3      -3.93363709        25388.653     1.000
                                                     -0.032     0.000

   3   3p3/2 -3/2  -2  14      -2.01607083        -3599.385    -1.000
   3   3p3/2 -1/2  -2   3      -2.01605479        -1200.587    -0.333
   3   3p1/2 -1/2   1   5      -2.07747114        -6321.583     0.332
   3   3p3/2  1/2  -2   3      -2.01603876         1199.003     0.334
   3   3p1/2  1/2   1   3      -2.07748722         6323.175    -0.334
   3   3p3/2  3/2  -2   3      -2.01602274         3599.378     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.074
                                      (S)             0.074
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000014

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471268     -2312159.493    -0.990
   4   1s1/2  1/2  -1   1    -430.20471229      2312159.501     0.990
                                                      0.008    -0.000

   4   2s1/2 -1/2  -1   7     -48.05009889      -209108.933    -0.998
   4   2s1/2  1/2  -1   2     -48.05005205       209109.193     0.998
                                                      0.260    -0.000

   4   2p3/2 -3/2  -2   9     -40.10472028       -35186.491    -0.998
   4   2p3/2 -1/2  -2   4     -40.10470803       -11729.408    -0.333
   4   2p1/2 -1/2   1   5     -40.73828825       -61882.515     0.332
   4   2p3/2  1/2  -2   3     -40.10469578        11728.268     0.333
   4   2p1/2  1/2   1   2     -40.73830022        61883.611    -0.332
   4   2p3/2  3/2  -2   2     -40.10468354        35186.535     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48967207       -29940.139    -1.000
   4   3s1/2  1/2  -1   3      -4.48956186        29940.028     1.000
                                                     -0.111     0.000

   4   3p3/2 -3/2  -2  14      -2.38265935        -4284.481    -1.000
   4   3p3/2 -1/2  -2   3      -2.38262359        -1429.844    -0.332
   4   3p1/2 -1/2   1   5      -2.45929692        -7560.722     0.332
   4   3p3/2  1/2  -2   3      -2.38258786         1426.475     0.334
   4   3p1/2  1/2   1   3      -2.45933281         7564.116    -0.334
   4   3p3/2  3/2  -2   3      -2.38255217         4284.456     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.156
                                      (S)             0.157
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000013

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085471      -345275.141    -0.997
   5   1s1/2  1/2  -1   1    -109.41085480       345275.142     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831633       -23350.206    -1.000
   5   2s1/2  1/2  -1   1      -6.76831638        23350.207     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924760        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924761        -1182.337    -0.333
   5   2p1/2 -1/2   1   6      -4.01160070        -6010.451     0.333
   5   2p3/2  1/2  -2   2      -3.97924762         1182.339     0.333
   5   2p1/2  1/2   1   2      -4.01160068         6010.449    -0.333
   5   2p3/2  3/2  -2   1      -3.97924764         3547.015     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    -355.64714849     -1761353.788    -0.992
   6   1s1/2  1/2  -1   1    -355.64714832      1761353.788     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980842      -154128.747    -0.999
   6   2s1/2  1/2  -1   2     -38.15980756       154128.750     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244260       -25845.900    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244235        -8615.313    -0.333
   6   2p1/2 -1/2   1   5     -31.71543160       -45067.078     0.332
   6   2p3/2  1/2  -2   7     -31.29244210         8615.287     0.333
   6   2p1/2  1/2   1   2     -31.71543184        45067.103    -0.332
   6   2p3/2  3/2  -2   1     -31.29244184        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107175       -21256.183    -1.000
   6   3s1/2  1/2  -1   2      -3.39106902        21256.184     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730502        -2974.434    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730407         -991.527    -0.333
   6   3p1/2 -1/2   1   5      -1.70556376        -5200.823     0.333
   6   3p3/2  1/2  -2   2      -1.65730313          991.429     0.333
   6   3p1/2  1/2   1   2      -1.70556470         5200.921    -0.333
   6   3p3/2  3/2  -2   2      -1.65730218         2974.435     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:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466179     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466168      2023733.581     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01060236      -180158.077    -0.998
   7   2s1/2  1/2  -1   2     -43.01060917       180158.039     0.998
                                                     -0.038     0.000

   7   2p3/2 -3/2  -2   9     -35.61459283       -30275.977    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459460       -10091.905    -0.333
   7   2p1/2 -1/2   1   5     -36.13488577       -53013.330     0.332
   7   2p3/2  1/2  -2   2     -35.61459636        10092.077     0.333
   7   2p1/2  1/2   1   2     -36.13488404        53013.164    -0.332
   7   2p3/2  3/2  -2   2     -35.61459813        30275.971     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95341190       -25413.928    -1.000
   7   3s1/2  1/2  -1   3      -3.95342938        25413.942     1.000
                                                      0.013    -0.000

   7   3p3/2 -3/2  -2  14      -2.03458692        -3605.539    -1.000
   7   3p3/2 -1/2  -2   3      -2.03459258        -1201.567    -0.333
   7   3p1/2 -1/2   1   5      -2.09615714        -6333.135     0.333
   7   3p3/2  1/2  -2   3      -2.03459824         1202.127     0.333
   7   3p1/2  1/2   1   3      -2.09615146         6332.572    -0.333
   7   3p3/2  3/2  -2   3      -2.03460391         3605.543     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.025
                                      (S)            -0.025
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21958064     -2312162.178    -0.990
   8   1s1/2  1/2  -1   1    -430.21958119      2312162.160     0.990
                                                     -0.018     0.000

   8   2s1/2 -1/2  -1   7     -48.06398924      -209110.608    -0.998
   8   2s1/2  1/2  -1   3     -48.06409949       209109.994     0.998
                                                     -0.614     0.000

   8   2p3/2 -3/2  -2   9     -40.11869126       -35186.877    -0.998
   8   2p3/2 -1/2  -2   3     -40.11872004       -11727.601    -0.333
   8   2p1/2 -1/2   1   5     -40.75234738       -61884.900     0.332
   8   2p3/2  1/2  -2   3     -40.11874883        11730.282     0.333
   8   2p1/2  1/2   1   3     -40.75231923        61882.324    -0.331
   8   2p3/2  3/2  -2   2     -40.11877763        35186.773     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.50190403       -29953.089    -1.000
   8   3s1/2  1/2  -1   3      -4.50216244        29953.357     1.000
                                                      0.268    -0.000

   8   3p3/2 -3/2  -2  14      -2.39422373        -4287.948    -1.000
   8   3p3/2 -1/2  -2   3      -2.39430724        -1425.400    -0.336
   8   3p1/2 -1/2   1   5      -2.47117736        -7572.307     0.336
   8   3p3/2  1/2  -2   3      -2.39439094         1433.290     0.330
   8   3p1/2  1/2   1   3      -2.47109328         7564.356    -0.330
   8   3p3/2  3/2  -2   3      -2.39447482         4288.009     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.362
                                      (S)            -0.364
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000024


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324764049
                  INT       -0.0324764049     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000027516
                  INT       -0.0000027516     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000691
                  INT        0.0000000691     RAT   1.0000000002
 IT   2  charge   DNS       -0.0240482246
                  INT       -0.0240482246     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000085982
                  INT       -0.0000085982     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000016543
                  INT       -0.0000016543     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852983
                  INT        0.0010852983     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000549106
                  INT       -0.0000549106     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000010257
                  INT        0.0000010257     RAT   1.0000000000
 IT   4  charge   DNS        0.0152246530
                  INT        0.0152246530     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000608347
                  INT       -0.0000608347     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000001812
                  INT       -0.0000001812     RAT   0.9999999997
 IT   5  charge   DNS       -0.0329302661
                  INT       -0.0329302661     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000031643
                  INT       -0.0000031643     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000002
                  INT        0.0000000002     RAT   0.9999997344
 IT   6  charge   DNS       -0.0499936745
                  INT       -0.0499936745     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000140091
                  INT       -0.0000140091     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002822
                  INT        0.0000002822     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436159592
                  INT       -0.0436159592     RAT   1.0000000000
 IT   7  spin     DNS        0.0000000407
                  INT        0.0000000407     RAT   1.0000000002
 IT   7  orbital  DNS       -0.0000011439
                  INT       -0.0000011439     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277768705
                  INT       -0.0277768705     RAT   1.0000000000
 IT   8  spin     DNS        0.0000933840
                  INT        0.0000933840     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000058186
                  INT       -0.0000058186     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002650
 <SCF>:     TOTDOSEF    30.2881352787  TOTDOSEFX   30.2881352787

 <CHRDNS>:  TOTNOS       9.0000002650  DQ           0.0000002650
 <CHRDNS>:  TOTDOS      30.2881352787  TOTDOSX     30.2881352787


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000026 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69920417


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.00
  p    1.5605   1.5347    0.0002  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0005   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   3.5358   2.9680    0.0008  -0.0000  -0.00002 -0.00000    -0.03 v+c   -0.03
 E_band         1.28631176 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.01
  p    2.6620   0.6619   -0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3141   2.6044   -0.0107  -0.0002   0.00051 -0.00001    -0.00 cor    0.01
  f    0.3788   0.0666    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.5205   3.8965   -0.0110  -0.0002   0.00051 -0.00001    -0.04 v+c   -0.03
 E_band         2.21885698 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.08 s      0.07
  p    2.4758   0.7279   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.7885   3.5920   -0.0058  -0.0008   0.00021  0.00001     0.01 cor    0.07
  f    0.3654   0.0633    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.7902   4.9896   -0.0059  -0.0008   0.00021  0.00001    -0.08 v+c   -0.00
 E_band         2.86839079 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.13 s      0.16
  p    2.4088   0.7692   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0040  -0.0016  -0.00034  0.00001     0.01 cor    0.16
  f    0.3523   0.0605    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  19.1709   6.0683    0.0040  -0.0016  -0.00034  0.00001    -0.12 v+c    0.04
 E_band         3.50216694 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0001   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.4919   1.5392    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0002  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0001  -0.0000   0.00001  0.00000     0.02 v+c    0.02
 E_band         1.26495715 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.0715   0.7246    0.0001  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0038  -0.0000  -0.00017  0.00000     0.00 cor    0.01
  f    0.3698   0.0687   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0039  -0.0001  -0.00018  0.00000    -0.01 v+c   -0.00
 E_band         2.16196524 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    1.9745   0.7830    0.0001  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0069   0.0003  -0.00022 -0.00001    -0.00 cor   -0.03
  f    0.3550   0.0657   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0071   0.0002  -0.00023 -0.00001     0.01 v+c   -0.02
 E_band         2.80457153 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0001   0.0000  -0.00000 -0.00000     0.21 s     -0.36
  p    1.9595   0.8148    0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2802   4.6079    0.0085   0.0036   0.00122 -0.00005    -0.03 cor   -0.36
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8054   6.1069    0.0087   0.0037   0.00121 -0.00005     0.17 v+c   -0.19
 E_band         3.45571490 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0003           -0.00001
 E_band         4.88406468 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039095571340     
 <SCF>:   QEL    21.896544705533969     
 <SCF>:   QEL    22.989640125829126     
 <SCF>:   QEL    24.068281748028209     
 <SCF>:   QEL    13.011770573588784     
 <SCF>:   QEL    21.935751199328497     
 <SCF>:   QEL    23.026557510595474     
 <SCF>:   QEL    24.106877351976070     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  8.2655D-07     B =  7.9079D-07
     rms-error for type  2:  V =  1.0274D-06     B =  2.5542D-06
     rms-error for type  3:  V =  3.2579D-07     B =  1.5233D-06
     rms-error for type  4:  V =  1.0861D-06     B =  2.9215D-06
     rms-error for type  5:  V =  4.2125D-07     B =  5.0336D-07
     rms-error for type  6:  V =  1.8649D-07     B =  2.3668D-06
     rms-error for type  7:  V =  1.9899D-07     B =  6.1192D-07
     rms-error for type  8:  V =  1.5163D-07     B =  4.6750D-06
     iter. 190     average:  V =  1.0861D-06     B =  4.6750D-06

     execution time for last iteration        13.741 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 190 ERR 0.109E-05 0.467E-05 EF  0.69920 -0.00000 D  30.288 M   0.0003  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622563     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031524     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204711     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292443     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823208      -345271.653    -0.997
   1   1s1/2  1/2  -1   1    -109.38823188       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162286       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162263        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238431        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238422        -1181.349    -0.333
   1   2p1/2 -1/2   1   6      -3.99470787        -6005.427     0.333
   1   2p3/2  1/2  -2   2      -3.96238413         1181.333     0.333
   1   2p1/2  1/2   1   2      -3.99470796         6005.443    -0.333
   1   2p3/2  3/2  -2   2      -3.96238404         3544.024     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    -355.62256310     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256303      1761355.432     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13320925      -154129.801    -0.999
   2   2s1/2  1/2  -1   2     -38.13320754       154129.810     0.999
                                                      0.009    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605425       -25846.434    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605380        -8615.502    -0.333
   2   2p1/2 -1/2   1   5     -31.68905350       -45068.022     0.332
   2   2p3/2  1/2  -2   6     -31.26605334         8615.455     0.333
   2   2p1/2  1/2   1   2     -31.68905395        45068.067    -0.332
   2   2p3/2  3/2  -2   2     -31.26605288        25846.435     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37049918       -21222.663    -1.000
   2   3s1/2  1/2  -1   3      -3.37049426        21222.662     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.63847772        -2966.694    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847610         -988.982    -0.333
   2   3p1/2 -1/2   1   5      -1.68657718        -5187.593     0.333
   2   3p3/2  1/2  -2   2      -1.63847449          988.814     0.333
   2   3p1/2  1/2   1   2      -1.68657879         5187.761    -0.333
   2   3p3/2  3/2  -2   2      -1.63847287         2966.694     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:  0.00000003

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152376     -2023733.303    -0.991
   3   1s1/2  1/2  -1   1    -392.03152366      2023733.305     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98689561      -180157.929    -0.998
   3   2s1/2  1/2  -1   2     -42.98688512       180157.986     0.998
                                                      0.057    -0.000

   3   2p3/2 -3/2  -2   9     -35.59095764       -30276.095    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095488       -10092.168    -0.333
   3   2p1/2 -1/2   1   5     -36.11124442       -53013.353     0.332
   3   2p3/2  1/2  -2   7     -35.59095213        10091.899     0.333
   3   2p1/2  1/2   1   2     -36.11124712        53013.612    -0.332
   3   2p3/2  3/2  -2   2     -35.59094937        30276.105     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93367531       -25388.678    -1.000
   3   3s1/2  1/2  -1   3      -3.93364805        25388.660     1.000
                                                     -0.018     0.000

   3   3p3/2 -3/2  -2  14      -2.01606015        -3599.383    -1.000
   3   3p3/2 -1/2  -2   3      -2.01605126        -1200.233    -0.333
   3   3p1/2 -1/2   1   5      -2.07747474        -6321.938     0.333
   3   3p3/2  1/2  -2   3      -2.01604236         1199.355     0.334
   3   3p1/2  1/2   1   3      -2.07748366         6322.821    -0.333
   3   3p3/2  3/2  -2   3      -2.01603347         3599.379     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.041
                                      (S)             0.041
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000008

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471096     -2312159.493    -0.990
   4   1s1/2  1/2  -1   1    -430.20471074      2312159.497     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05008796      -209108.988    -0.998
   4   2s1/2  1/2  -1   2     -48.05006184       209109.133     0.998
                                                      0.145    -0.000

   4   2p3/2 -3/2  -2   9     -40.10471147       -35186.500    -0.998
   4   2p3/2 -1/2  -2   3     -40.10470463       -11729.156    -0.333
   4   2p1/2 -1/2   1   5     -40.73829020       -61882.756     0.332
   4   2p3/2  1/2  -2   2     -40.10469780        11728.519     0.333
   4   2p1/2  1/2   1   2     -40.73829688        61883.368    -0.332
   4   2p3/2  3/2  -2   2     -40.10469097        35186.525     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48964773       -29940.114    -1.000
   4   3s1/2  1/2  -1   3      -4.48958626        29940.052     1.000
                                                     -0.062     0.000

   4   3p3/2 -3/2  -2  14      -2.38263568        -4284.476    -1.000
   4   3p3/2 -1/2  -2   3      -2.38261574        -1429.097    -0.333
   4   3p1/2 -1/2   1   5      -2.45930486        -7561.475     0.332
   4   3p3/2  1/2  -2   3      -2.38259581         1427.218     0.334
   4   3p1/2  1/2   1   3      -2.45932487         7563.368    -0.334
   4   3p3/2  3/2  -2   3      -2.38257589         4284.462     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.087
                                      (S)             0.087
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085498      -345275.142    -0.997
   5   1s1/2  1/2  -1   1    -109.41085503       345275.142     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831639       -23350.206    -1.000
   5   2s1/2  1/2  -1   1      -6.76831641        23350.207     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924767        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924767        -1182.338    -0.333
   5   2p1/2 -1/2   1   6      -4.01160075        -6010.451     0.333
   5   2p3/2  1/2  -2   2      -3.97924768         1182.339     0.333
   5   2p1/2  1/2   1   3      -4.01160075         6010.449    -0.333
   5   2p3/2  3/2  -2   1      -3.97924768         3547.015     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    -355.64714893     -1761353.788    -0.992
   6   1s1/2  1/2  -1   1    -355.64714883      1761353.788     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980860      -154128.748    -0.999
   6   2s1/2  1/2  -1   2     -38.15980803       154128.750     0.999
                                                      0.003    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244281       -25845.901    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244265        -8615.309    -0.333
   6   2p1/2 -1/2   1   5     -31.71543198       -45067.082     0.332
   6   2p3/2  1/2  -2   2     -31.29244249         8615.292     0.333
   6   2p1/2  1/2   1   2     -31.71543215        45067.098    -0.332
   6   2p3/2  3/2  -2   1     -31.29244232        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107137       -21256.184    -1.000
   6   3s1/2  1/2  -1   2      -3.39106957        21256.184     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730460        -2974.435    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730399         -991.510    -0.333
   6   3p1/2 -1/2   1   5      -1.70556400        -5200.840     0.333
   6   3p3/2  1/2  -2   2      -1.65730337          991.446     0.333
   6   3p1/2  1/2   1   2      -1.70556462         5200.904    -0.333
   6   3p3/2  3/2  -2   2      -1.65730275         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466214     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466208      2023733.581     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01060438      -180158.068    -0.998
   7   2s1/2  1/2  -1   2     -43.01060774       180158.049     0.998
                                                     -0.019     0.000

   7   2p3/2 -3/2  -2   9     -35.61459448       -30275.975    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459535       -10091.949    -0.333
   7   2p1/2 -1/2   1   5     -36.13488563       -53013.288     0.332
   7   2p3/2  1/2  -2   6     -35.61459622        10092.034     0.333
   7   2p1/2  1/2   1   2     -36.13488478        53013.206    -0.332
   7   2p3/2  3/2  -2   2     -35.61459709        30275.972     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95341642       -25413.932    -1.000
   7   3s1/2  1/2  -1   3      -3.95342503        25413.939     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.03459130        -3605.540    -1.000
   7   3p3/2 -1/2  -2   3      -2.03459409        -1201.709    -0.333
   7   3p1/2 -1/2   1   5      -2.09615578        -6332.992     0.333
   7   3p3/2  1/2  -2   3      -2.03459688         1201.985     0.333
   7   3p1/2  1/2   1   3      -2.09615298         6332.715    -0.333
   7   3p3/2  3/2  -2   3      -2.03459967         3605.542     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.012
                                      (S)            -0.012
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21958012     -2312162.173    -0.990
   8   1s1/2  1/2  -1   1    -430.21958043      2312162.163     0.990
                                                     -0.010     0.000

   8   2s1/2 -1/2  -1   7     -48.06401263      -209110.476    -0.998
   8   2s1/2  1/2  -1   2     -48.06407604       209110.123     0.998
                                                     -0.353     0.000

   8   2p3/2 -3/2  -2   9     -40.11870952       -35186.854    -0.998
   8   2p3/2 -1/2  -2   4     -40.11872607       -11728.171    -0.333
   8   2p1/2 -1/2   1   5     -40.75234130       -61884.352     0.332
   8   2p3/2  1/2  -2   3     -40.11874263        11729.712     0.333
   8   2p1/2  1/2   1   2     -40.75232511        61882.871    -0.332
   8   2p3/2  3/2  -2   2     -40.11875919        35186.795     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.50195900       -29953.146    -1.000
   8   3s1/2  1/2  -1   3      -4.50210764        29953.300     1.000
                                                      0.154    -0.000

   8   3p3/2 -3/2  -2  14      -2.39427714        -4287.961    -1.000
   8   3p3/2 -1/2  -2   3      -2.39432522        -1427.063    -0.335
   8   3p1/2 -1/2   1   5      -2.47115945        -7570.631     0.335
   8   3p3/2  1/2  -2   3      -2.39437336         1431.602     0.332
   8   3p1/2  1/2   1   3      -2.47111109         7566.058    -0.331
   8   3p3/2  3/2  -2   3      -2.39442156         4287.996     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.208
                                      (S)            -0.209
  *********************************************************


          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       -0.0324764143
                  INT       -0.0324764143     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000015778
                  INT       -0.0000015778     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000394
                  INT        0.0000000394     RAT   1.0000000001
 IT   2  charge   DNS       -0.0240481558
                  INT       -0.0240481558     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000049406
                  INT       -0.0000049406     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000009534
                  INT       -0.0000009534     RAT   1.0000000000
 IT   3  charge   DNS        0.0010853160
                  INT        0.0010853160     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000311791
                  INT       -0.0000311791     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000005715
                  INT        0.0000005715     RAT   1.0000000001
 IT   4  charge   DNS        0.0152246493
                  INT        0.0152246493     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000345770
                  INT       -0.0000345770     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000991
                  INT       -0.0000000991     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329302679
                  INT       -0.0329302679     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000018104
                  INT       -0.0000018104     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000003
                  INT       -0.0000000003     RAT   1.0000002797
 IT   6  charge   DNS       -0.0499936867
                  INT       -0.0499936867     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000080255
                  INT       -0.0000080255     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001532
                  INT        0.0000001532     RAT   1.0000000001
 IT   7  charge   DNS       -0.0436159916
                  INT       -0.0436159916     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000003478
                  INT       -0.0000003478     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000006381
                  INT       -0.0000006381     RAT   1.0000000001
 IT   8  charge   DNS       -0.0277769462
                  INT       -0.0277769462     RAT   1.0000000000
 IT   8  spin     DNS        0.0000533413
                  INT        0.0000533413     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000033336
                  INT       -0.0000033336     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000011417
 <SCF>:     TOTDOSEF    30.2881266288  TOTDOSEFX   30.2881266288

 <CHRDNS>:  TOTNOS       9.0000011417  DQ           0.0000011417
 <CHRDNS>:  TOTDOS      30.2881266288  TOTDOSX     30.2881266288


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000114 els.
 E_F CORRECTION     -0.00000004
 NEW FERMI ENERGY    0.69920413


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.5605   1.5347    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0003   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum   3.5358   2.9680    0.0005  -0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28631168 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.6619   0.6619   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3141   2.6044   -0.0061  -0.0001   0.00029 -0.00000    -0.00 cor    0.01
  f    0.3788   0.0666    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.5205   3.8965   -0.0062  -0.0001   0.00029 -0.00000    -0.02 v+c   -0.02
 E_band         2.21885690 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.04
  p    2.4758   0.7278   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.7885   3.5920   -0.0033  -0.0004   0.00012  0.00001     0.00 cor    0.04
  f    0.3654   0.0633    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.7902   4.9896   -0.0033  -0.0004   0.00012  0.00001    -0.04 v+c   -0.00
 E_band         2.86839067 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6397    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.09
  p    2.4088   0.7692   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0022  -0.0009  -0.00019  0.00001     0.01 cor    0.09
  f    0.3523   0.0605    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  19.1709   6.0683    0.0022  -0.0009  -0.00019  0.00001    -0.07 v+c    0.02
 E_band         3.50216674 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0001   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.4919   1.5392    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0001  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.26495701 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.0715   0.7246    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0021  -0.0000  -0.00010  0.00000     0.00 cor    0.00
  f    0.3698   0.0687   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0022  -0.0000  -0.00010  0.00000    -0.01 v+c   -0.00
 E_band         2.16196504 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    1.9745   0.7830    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0039   0.0001  -0.00013 -0.00000    -0.00 cor   -0.01
  f    0.3550   0.0657   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0040   0.0001  -0.00013 -0.00000     0.00 v+c   -0.01
 E_band         2.80457129 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0000   0.0000  -0.00000 -0.00000     0.12 s     -0.21
  p    1.9595   0.8148    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2802   4.6079    0.0048   0.0021   0.00070 -0.00003    -0.02 cor   -0.21
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8055   6.1069    0.0049   0.0021   0.00070 -0.00003     0.10 v+c   -0.11
 E_band         3.45571497 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0002           -0.00000
 E_band         4.88406441 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039219053049     
 <SCF>:   QEL    21.896544744559431     
 <SCF>:   QEL    22.989640165071016     
 <SCF>:   QEL    24.068281646896271     
 <SCF>:   QEL    13.011770454274501     
 <SCF>:   QEL    21.935751064754360     
 <SCF>:   QEL    23.026557360592545     
 <SCF>:   QEL    24.106877651592214     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  1.1229D-06     B =  5.7975D-07
     rms-error for type  2:  V =  6.7408D-07     B =  2.2419D-06
     rms-error for type  3:  V =  3.2624D-07     B =  1.5546D-06
     rms-error for type  4:  V =  8.6625D-07     B =  1.1251D-06
     rms-error for type  5:  V =  7.5220D-07     B =  1.7854D-07
     rms-error for type  6:  V =  1.3404D-06     B =  1.9258D-06
     rms-error for type  7:  V =  1.4548D-06     B =  1.4051D-06
     rms-error for type  8:  V =  3.9638D-06     B =  3.4419D-06
     iter. 191     average:  V =  3.9638D-06     B =  3.4419D-06

     execution time for last iteration        13.737 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 191 ERR 0.396E-05 0.344E-05 EF  0.69920 -0.00000 D  30.288 M   0.0002  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622563     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266053     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031523     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590953     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204711     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738293
          Cr     4  24   2  p  3/2     -40.104701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292443     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823201      -345271.653    -0.997
   1   1s1/2  1/2  -1   1    -109.38823182       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162285       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162263        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238429        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238421        -1181.349    -0.333
   1   2p1/2 -1/2   1   6      -3.99470786        -6005.427     0.333
   1   2p3/2  1/2  -2   2      -3.96238412         1181.333     0.333
   1   2p1/2  1/2   1   2      -3.99470795         6005.443    -0.333
   1   2p3/2  3/2  -2   2      -3.96238404         3544.024     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    -355.62256284     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256277      1761355.432     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13320914      -154129.801    -0.999
   2   2s1/2  1/2  -1   2     -38.13320748       154129.809     0.999
                                                      0.009    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605413       -25846.434    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605368        -8615.501    -0.333
   2   2p1/2 -1/2   1   5     -31.68905340       -45068.022     0.332
   2   2p3/2  1/2  -2  63     -31.26605324         8615.455     0.333
   2   2p1/2  1/2   1   2     -31.68905384        45068.066    -0.332
   2   2p3/2  3/2  -2   2     -31.26605279        25846.435     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37049911       -21222.663    -1.000
   2   3s1/2  1/2  -1   3      -3.37049434        21222.662     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.63847765        -2966.694    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847609         -988.979    -0.333
   2   3p1/2 -1/2   1   5      -1.68657721        -5187.595     0.333
   2   3p3/2  1/2  -2   2      -1.63847452          988.817     0.333
   2   3p1/2  1/2   1   2      -1.68657878         5187.758    -0.333
   2   3p3/2  3/2  -2   2      -1.63847296         2966.694     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:  0.00000003

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152346     -2023733.303    -0.991
   3   1s1/2  1/2  -1   1    -392.03152336      2023733.304     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.98689532      -180157.929    -0.998
   3   2s1/2  1/2  -1   2     -42.98688518       180157.985     0.998
                                                      0.056    -0.000

   3   2p3/2 -3/2  -2   9     -35.59095737       -30276.096    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095470       -10092.163    -0.333
   3   2p1/2 -1/2   1   5     -36.11124433       -53013.357     0.332
   3   2p3/2  1/2  -2   7     -35.59095204        10091.903     0.333
   3   2p1/2  1/2   1   2     -36.11124694        53013.607    -0.332
   3   2p3/2  3/2  -2   2     -35.59094937        30276.105     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93367486       -25388.677    -1.000
   3   3s1/2  1/2  -1   3      -3.93364851        25388.660     1.000
                                                     -0.017     0.000

   3   3p3/2 -3/2  -2  14      -2.01605971        -3599.383    -1.000
   3   3p3/2 -1/2  -2   3      -2.01605111        -1200.219    -0.333
   3   3p1/2 -1/2   1   5      -2.07747489        -6321.953     0.333
   3   3p3/2  1/2  -2   3      -2.01604251         1199.369     0.334
   3   3p1/2  1/2   1   3      -2.07748351         6322.806    -0.333
   3   3p3/2  3/2  -2   3      -2.01603392         3599.379     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000008

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471067     -2312159.493    -0.990
   4   1s1/2  1/2  -1   1    -430.20471046      2312159.497     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05008742      -209108.990    -0.998
   4   2s1/2  1/2  -1   2     -48.05006216       209109.130     0.998
                                                      0.140    -0.000

   4   2p3/2 -3/2  -2   9     -40.10471099       -35186.501    -0.998
   4   2p3/2 -1/2  -2   3     -40.10470439       -11729.145    -0.333
   4   2p1/2 -1/2   1   5     -40.73829018       -61882.766     0.332
   4   2p3/2  1/2  -2   2     -40.10469779        11728.530     0.333
   4   2p1/2  1/2   1   2     -40.73829663        61883.358    -0.332
   4   2p3/2  3/2  -2   2     -40.10469118        35186.524     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48964670       -29940.113    -1.000
   4   3s1/2  1/2  -1   3      -4.48958729        29940.053     1.000
                                                     -0.060     0.000

   4   3p3/2 -3/2  -2  14      -2.38263468        -4284.475    -1.000
   4   3p3/2 -1/2  -2   3      -2.38261541        -1429.065    -0.333
   4   3p1/2 -1/2   1   5      -2.45930519        -7561.506     0.332
   4   3p3/2  1/2  -2   3      -2.38259615         1427.249     0.334
   4   3p1/2  1/2   1   3      -2.45932454         7563.336    -0.334
   4   3p3/2  3/2  -2   3      -2.38257689         4284.462     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.084
                                      (S)             0.084
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085504      -345275.142    -0.997
   5   1s1/2  1/2  -1   1    -109.41085509       345275.142     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831641       -23350.207    -1.000
   5   2s1/2  1/2  -1   1      -6.76831643        23350.207     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924769        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924769        -1182.338    -0.333
   5   2p1/2 -1/2   1   6      -4.01160077        -6010.450     0.333
   5   2p3/2  1/2  -2   2      -3.97924770         1182.339     0.333
   5   2p1/2  1/2   1   2      -4.01160077         6010.449    -0.333
   5   2p3/2  3/2  -2   1      -3.97924770         3547.015     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    -355.64714902     -1761353.788    -0.992
   6   1s1/2  1/2  -1   1    -355.64714892      1761353.789     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980865      -154128.748    -0.999
   6   2s1/2  1/2  -1   2     -38.15980810       154128.750     0.999
                                                      0.003    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244287       -25845.901    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244271        -8615.308    -0.333
   6   2p1/2 -1/2   1   5     -31.71543205       -45067.082     0.332
   6   2p3/2  1/2  -2   2     -31.29244255         8615.292     0.333
   6   2p1/2  1/2   1   2     -31.71543220        45067.098    -0.332
   6   2p3/2  3/2  -2   1     -31.29244239        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107136       -21256.184    -1.000
   6   3s1/2  1/2  -1   2      -3.39106962        21256.184     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730459        -2974.435    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730399         -991.509    -0.333
   6   3p1/2 -1/2   1   5      -1.70556402        -5200.841     0.333
   6   3p3/2  1/2  -2   2      -1.65730339          991.447     0.333
   6   3p1/2  1/2   1   2      -1.70556462         5200.903    -0.333
   6   3p3/2  3/2  -2   2      -1.65730279         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466220     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466214      2023733.581     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01060449      -180158.068    -0.998
   7   2s1/2  1/2  -1   2     -43.01060771       180158.050     0.998
                                                     -0.018     0.000

   7   2p3/2 -3/2  -2   9     -35.61459457       -30275.975    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459541       -10091.951    -0.333
   7   2p1/2 -1/2   1   5     -36.13488566       -53013.286     0.332
   7   2p3/2  1/2  -2   6     -35.61459624        10092.032     0.333
   7   2p1/2  1/2   1   2     -36.13488484        53013.208    -0.332
   7   2p3/2  3/2  -2   2     -35.61459708        30275.972     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95341661       -25413.932    -1.000
   7   3s1/2  1/2  -1   3      -3.95342486        25413.939     1.000
                                                      0.006    -0.000

   7   3p3/2 -3/2  -2  14      -2.03459149        -3605.540    -1.000
   7   3p3/2 -1/2  -2   3      -2.03459416        -1201.715    -0.333
   7   3p1/2 -1/2   1   5      -2.09615573        -6332.986     0.333
   7   3p3/2  1/2  -2   3      -2.03459684         1201.979     0.333
   7   3p1/2  1/2   1   3      -2.09615305         6332.721    -0.333
   7   3p3/2  3/2  -2   3      -2.03459951         3605.542     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.012
                                      (S)            -0.012
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21958009     -2312162.173    -0.990
   8   1s1/2  1/2  -1   1    -430.21958039      2312162.163     0.990
                                                     -0.010     0.000

   8   2s1/2 -1/2  -1   7     -48.06401367      -209110.471    -0.998
   8   2s1/2  1/2  -1   2     -48.06407508       209110.129     0.998
                                                     -0.342     0.000

   8   2p3/2 -3/2  -2   9     -40.11871033       -35186.853    -0.998
   8   2p3/2 -1/2  -2   4     -40.11872636       -11728.195    -0.333
   8   2p1/2 -1/2   1   5     -40.75234107       -61884.329     0.332
   8   2p3/2  1/2  -2   3     -40.11874240        11729.688     0.333
   8   2p1/2  1/2   1   2     -40.75232540        61882.894    -0.332
   8   2p3/2  3/2  -2   2     -40.11875843        35186.796     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.50196136       -29953.148    -1.000
   8   3s1/2  1/2  -1   3      -4.50210530        29953.298     1.000
                                                      0.149    -0.000

   8   3p3/2 -3/2  -2  14      -2.39427942        -4287.962    -1.000
   8   3p3/2 -1/2  -2   3      -2.39432599        -1427.134    -0.335
   8   3p1/2 -1/2   1   5      -2.47115869        -7570.560     0.335
   8   3p3/2  1/2  -2   3      -2.39437261         1431.530     0.332
   8   3p1/2  1/2   1   3      -2.47111186         7566.131    -0.331
   8   3p3/2  3/2  -2   3      -2.39441929         4287.995     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.202
                                      (S)            -0.203
  *********************************************************


          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       -0.0324764067
                  INT       -0.0324764067     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000015282
                  INT       -0.0000015282     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000381
                  INT        0.0000000381     RAT   1.0000000003
 IT   2  charge   DNS       -0.0240481920
                  INT       -0.0240481920     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000047881
                  INT       -0.0000047881     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000009232
                  INT       -0.0000009232     RAT   1.0000000000
 IT   3  charge   DNS        0.0010853093
                  INT        0.0010853093     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000301736
                  INT       -0.0000301736     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000005525
                  INT        0.0000005525     RAT   1.0000000000
 IT   4  charge   DNS        0.0152246739
                  INT        0.0152246739     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000334638
                  INT       -0.0000334638     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000955
                  INT       -0.0000000955     RAT   0.9999999997
 IT   5  charge   DNS       -0.0329302643
                  INT       -0.0329302643     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000017530
                  INT       -0.0000017530     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000003
                  INT       -0.0000000003     RAT   1.0000000107
 IT   6  charge   DNS       -0.0499936773
                  INT       -0.0499936773     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000077716
                  INT       -0.0000077716     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001477
                  INT        0.0000001477     RAT   0.9999999999
 IT   7  charge   DNS       -0.0436159733
                  INT       -0.0436159733     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000003613
                  INT       -0.0000003613     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000006168
                  INT       -0.0000006168     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277769287
                  INT       -0.0277769287     RAT   1.0000000000
 IT   8  spin     DNS        0.0000516354
                  INT        0.0000516354     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000032277
                  INT       -0.0000032277     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001567
 <SCF>:     TOTDOSEF    30.2881380756  TOTDOSEFX   30.2881380756

 <CHRDNS>:  TOTNOS       9.0000001567  DQ           0.0000001567
 <CHRDNS>:  TOTDOS      30.2881380756  TOTDOSX     30.2881380756


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000016 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69920413


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.5605   1.5347    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0003   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum   3.5358   2.9680    0.0004  -0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28631167 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.6620   0.6619   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3141   2.6044   -0.0059  -0.0001   0.00028 -0.00000    -0.00 cor    0.01
  f    0.3788   0.0666    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.5205   3.8965   -0.0060  -0.0001   0.00028 -0.00000    -0.02 v+c   -0.01
 E_band         2.21885693 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.04
  p    2.4758   0.7278   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.7885   3.5920   -0.0032  -0.0004   0.00012  0.00001     0.00 cor    0.04
  f    0.3654   0.0633    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  20.7902   4.9896   -0.0032  -0.0004   0.00012  0.00001    -0.04 v+c   -0.00
 E_band         2.86839069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6397    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.08
  p    2.4088   0.7692   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0021  -0.0008  -0.00018  0.00001     0.01 cor    0.08
  f    0.3523   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.1709   6.0683    0.0021  -0.0009  -0.00018  0.00001    -0.06 v+c    0.02
 E_band         3.50216677 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0001   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.4919   1.5392    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.26495700 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.0715   0.7246    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0020  -0.0000  -0.00009  0.00000     0.00 cor    0.00
  f    0.3698   0.0687   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0021  -0.0000  -0.00010  0.00000    -0.01 v+c   -0.00
 E_band         2.16196504 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    1.9745   0.7830    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0037   0.0001  -0.00012 -0.00000    -0.00 cor   -0.01
  f    0.3550   0.0657   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0038   0.0001  -0.00013 -0.00000     0.00 v+c   -0.01
 E_band         2.80457127 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0000   0.0000  -0.00000 -0.00000     0.12 s     -0.20
  p    1.9595   0.8148    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2802   4.6079    0.0047   0.0020   0.00068 -0.00003    -0.02 cor   -0.20
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8055   6.1069    0.0048   0.0020   0.00068 -0.00003     0.10 v+c   -0.11
 E_band         3.45571480 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0002           -0.00000
 E_band         4.88406438 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039223228715     
 <SCF>:   QEL    21.896544816075316     
 <SCF>:   QEL    22.989640243671815     
 <SCF>:   QEL    24.068281724427155     
 <SCF>:   QEL    13.011770476628332     
 <SCF>:   QEL    21.935751098546273     
 <SCF>:   QEL    23.026557366199579     
 <SCF>:   QEL    24.106877379316835     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688   0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  7.5840D-07     B =  5.4825D-07
     rms-error for type  2:  V =  3.9679D-07     B =  2.1496D-06
     rms-error for type  3:  V =  6.3847D-07     B =  1.5290D-06
     rms-error for type  4:  V =  5.8594D-07     B =  1.0081D-06
     rms-error for type  5:  V =  5.0104D-07     B =  1.5310D-07
     rms-error for type  6:  V =  4.2200D-07     B =  1.8569D-06
     rms-error for type  7:  V =  8.6468D-07     B =  1.4241D-06
     rms-error for type  8:  V =  8.9490D-07     B =  3.4150D-06
     iter. 192     average:  V =  8.9490D-07     B =  3.4150D-06

     execution time for last iteration        13.832 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 192 ERR 0.895E-06 0.341E-05 EF  0.69920 -0.00000 D  30.288 M   0.0002  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622562     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689053
          Ti     2  22   2  p  3/2     -31.266053     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031523     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111245
          V      3  23   2  p  3/2     -35.590953     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204710     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738293
          Cr     4  24   2  p  3/2     -40.104701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292443     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391071     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034596     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823195      -345271.653    -0.997
   1   1s1/2  1/2  -1   1    -109.38823179       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162284       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162267        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238428        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238421        -1181.348    -0.333
   1   2p1/2 -1/2   1   6      -3.99470788        -6005.429     0.333
   1   2p3/2  1/2  -2   2      -3.96238414         1181.335     0.333
   1   2p1/2  1/2   1   2      -3.99470795         6005.441    -0.333
   1   2p3/2  3/2  -2   2      -3.96238407         3544.024     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    -355.62256243     -1761355.431    -0.992
   2   1s1/2  1/2  -1   1    -355.62256237      1761355.431     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13320880      -154129.801    -0.999
   2   2s1/2  1/2  -1   2     -38.13320754       154129.808     0.999
                                                      0.007    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605380       -25846.434    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605346        -8615.496    -0.333
   2   2p1/2 -1/2   1   5     -31.68905328       -45068.027     0.332
   2   2p3/2  1/2  -2   2     -31.26605312         8615.461     0.333
   2   2p1/2  1/2   1   2     -31.68905361        45068.061    -0.332
   2   2p3/2  3/2  -2   2     -31.26605278        25846.435     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37049855       -21222.663    -1.000
   2   3s1/2  1/2  -1   2      -3.37049492        21222.662     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.63847710        -2966.694    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847591         -988.960    -0.333
   2   3p1/2 -1/2   1   5      -1.68657740        -5187.615     0.333
   2   3p3/2  1/2  -2   2      -1.63847472          988.836     0.333
   2   3p1/2  1/2   1   2      -1.68657860         5187.739    -0.333
   2   3p3/2  3/2  -2   2      -1.63847353         2966.694     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    -392.03152303     -2023733.303    -0.991
   3   1s1/2  1/2  -1   1    -392.03152295      2023733.304     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.98689412      -180157.935    -0.998
   3   2s1/2  1/2  -1   2     -42.98688607       180157.979     0.998
                                                      0.044    -0.000

   3   2p3/2 -3/2  -2   9     -35.59095636       -30276.096    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095424       -10092.137    -0.333
   3   2p1/2 -1/2   1   5     -36.11124441       -53013.382     0.332
   3   2p3/2  1/2  -2   3     -35.59095213        10091.930     0.333
   3   2p1/2  1/2   1   2     -36.11124648        53013.581    -0.332
   3   2p3/2  3/2  -2   2     -35.59095001        30276.104     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93367215       -25388.675    -1.000
   3   3s1/2  1/2  -1   3      -3.93365123        25388.662     1.000
                                                     -0.014     0.000

   3   3p3/2 -3/2  -2  14      -2.01605706        -3599.383    -1.000
   3   3p3/2 -1/2  -2   3      -2.01605023        -1200.131    -0.333
   3   3p1/2 -1/2   1   5      -2.07747578        -6322.041     0.333
   3   3p3/2  1/2  -2   3      -2.01604340         1199.457     0.334
   3   3p1/2  1/2   1   3      -2.07748263         6322.718    -0.333
   3   3p3/2  3/2  -2   3      -2.01603658         3599.380     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.031
                                      (S)             0.032
  *********************************************************


          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    -430.20471023     -2312159.493    -0.990
   4   1s1/2  1/2  -1   1    -430.20471006      2312159.496     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05008461      -209109.004    -0.998
   4   2s1/2  1/2  -1   2     -48.05006467       209109.115     0.998
                                                      0.111    -0.000

   4   2p3/2 -3/2  -2   9     -40.10470873       -35186.503    -0.998
   4   2p3/2 -1/2  -2   3     -40.10470351       -11729.080    -0.333
   4   2p1/2 -1/2   1   5     -40.73829067       -61882.829     0.332
   4   2p3/2  1/2  -2   2     -40.10469830        11728.595     0.333
   4   2p1/2  1/2   1   2     -40.73829577        61883.295    -0.332
   4   2p3/2  3/2  -2   2     -40.10469309        35186.522     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48964044       -29940.107    -1.000
   4   3s1/2  1/2  -1   3      -4.48959355        29940.059     1.000
                                                     -0.047     0.000

   4   3p3/2 -3/2  -2  14      -2.38262860        -4284.474    -1.000
   4   3p3/2 -1/2  -2   3      -2.38261339        -1428.873    -0.333
   4   3p1/2 -1/2   1   5      -2.45930723        -7561.700     0.332
   4   3p3/2  1/2  -2   3      -2.38259819         1427.440     0.334
   4   3p1/2  1/2   1   3      -2.45932250         7563.144    -0.334
   4   3p3/2  3/2  -2   3      -2.38258299         4284.463     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.066
                                      (S)             0.067
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000005

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085511      -345275.142    -0.997
   5   1s1/2  1/2  -1   1    -109.41085515       345275.142     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831642       -23350.207    -1.000
   5   2s1/2  1/2  -1   1      -6.76831644        23350.207     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924770        -3547.015    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924771        -1182.338    -0.333
   5   2p1/2 -1/2   1   6      -4.01160079        -6010.450     0.333
   5   2p3/2  1/2  -2   2      -3.97924771         1182.339     0.333
   5   2p1/2  1/2   1   2      -4.01160078         6010.450    -0.333
   5   2p3/2  3/2  -2   1      -3.97924772         3547.015     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    -355.64714912     -1761353.788    -0.992
   6   1s1/2  1/2  -1   1    -355.64714904      1761353.789     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980868      -154128.748    -0.999
   6   2s1/2  1/2  -1   2     -38.15980822       154128.750     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244291       -25845.901    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244278        -8615.307    -0.333
   6   2p1/2 -1/2   1   5     -31.71543214       -45067.084     0.332
   6   2p3/2  1/2  -2   2     -31.29244264         8615.293     0.333
   6   2p1/2  1/2   1   2     -31.71543227        45067.097    -0.332
   6   2p3/2  3/2  -2   1     -31.29244251        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107124       -21256.184    -1.000
   6   3s1/2  1/2  -1   2      -3.39106978        21256.184     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730446        -2974.435    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730396         -991.504    -0.333
   6   3p1/2 -1/2   1   5      -1.70556409        -5200.846     0.333
   6   3p3/2  1/2  -2   2      -1.65730346          991.452     0.333
   6   3p1/2  1/2   1   2      -1.70556459         5200.898    -0.333
   6   3p3/2  3/2  -2   2      -1.65730295         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466228     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466223      2023733.581     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01060501      -180158.065    -0.998
   7   2s1/2  1/2  -1   2     -43.01060732       180158.052     0.998
                                                     -0.013     0.000

   7   2p3/2 -3/2  -2   9     -35.61459499       -30275.975    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459559       -10091.962    -0.333
   7   2p1/2 -1/2   1   5     -36.13488561       -53013.275     0.332
   7   2p3/2  1/2  -2   7     -35.61459619        10092.020     0.333
   7   2p1/2  1/2   1   2     -36.13488502        53013.219    -0.332
   7   2p3/2  3/2  -2   2     -35.61459679        30275.973     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95341780       -25413.933    -1.000
   7   3s1/2  1/2  -1   3      -3.95342371        25413.938     1.000
                                                      0.005    -0.000

   7   3p3/2 -3/2  -2  14      -2.03459264        -3605.540    -1.000
   7   3p3/2 -1/2  -2   3      -2.03459456        -1201.752    -0.333
   7   3p1/2 -1/2   1   5      -2.09615537        -6332.949     0.333
   7   3p3/2  1/2  -2   2      -2.03459647         1201.942     0.333
   7   3p1/2  1/2   1   2      -2.09615344         6332.758    -0.333
   7   3p3/2  3/2  -2   2      -2.03459839         3605.542     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    -430.21958000     -2312162.171    -0.990
   8   1s1/2  1/2  -1   1    -430.21958024      2312162.163     0.990
                                                     -0.008     0.000

   8   2s1/2 -1/2  -1   7     -48.06401978      -209110.436    -0.998
   8   2s1/2  1/2  -1   2     -48.06406899       209110.162     0.998
                                                     -0.274     0.000

   8   2p3/2 -3/2  -2   9     -40.11871511       -35186.848    -0.998
   8   2p3/2 -1/2  -2   4     -40.11872795       -11728.343    -0.333
   8   2p1/2 -1/2   1   5     -40.75233952       -61884.186     0.332
   8   2p3/2  1/2  -2   3     -40.11874080        11729.540     0.333
   8   2p1/2  1/2   1   2     -40.75232695        61883.037    -0.332
   8   2p3/2  3/2  -2   2     -40.11875365        35186.801     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.50197567       -29953.163    -1.000
   8   3s1/2  1/2  -1   3      -4.50209102        29953.283     1.000
                                                      0.120    -0.000

   8   3p3/2 -3/2  -2  14      -2.39429332        -4287.965    -1.000
   8   3p3/2 -1/2  -2   3      -2.39433065        -1427.569    -0.335
   8   3p1/2 -1/2   1   5      -2.47115404        -7570.122     0.334
   8   3p3/2  1/2  -2   3      -2.39436801         1431.091     0.332
   8   3p1/2  1/2   1   3      -2.47111650         7566.572    -0.332
   8   3p3/2  3/2  -2   3      -2.39440541         4287.992     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.162
                                      (S)            -0.162
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000011


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324764078
                  INT       -0.0324764078     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000012203
                  INT       -0.0000012203     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000303
                  INT        0.0000000303     RAT   1.0000000017
 IT   2  charge   DNS       -0.0240481796
                  INT       -0.0240481796     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000038294
                  INT       -0.0000038294     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000007402
                  INT       -0.0000007402     RAT   1.0000000000
 IT   3  charge   DNS        0.0010853137
                  INT        0.0010853137     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000240638
                  INT       -0.0000240638     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000004384
                  INT        0.0000004384     RAT   1.0000000000
 IT   4  charge   DNS        0.0152246760
                  INT        0.0152246760     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000266517
                  INT       -0.0000266517     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000736
                  INT       -0.0000000736     RAT   1.0000000001
 IT   5  charge   DNS       -0.0329302642
                  INT       -0.0329302642     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000014006
                  INT       -0.0000014006     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000005
                  INT       -0.0000000005     RAT   0.9999999632
 IT   6  charge   DNS       -0.0499936782
                  INT       -0.0499936782     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000062093
                  INT       -0.0000062093     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001153
                  INT        0.0000001153     RAT   1.0000000003
 IT   7  charge   DNS       -0.0436159773
                  INT       -0.0436159773     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000004397
                  INT       -0.0000004397     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000004841
                  INT       -0.0000004841     RAT   1.0000000001
 IT   8  charge   DNS       -0.0277769426
                  INT       -0.0277769426     RAT   1.0000000000
 IT   8  spin     DNS        0.0000412747
                  INT        0.0000412747     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000025809
                  INT       -0.0000025809     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002580
 <SCF>:     TOTDOSEF    30.2881371730  TOTDOSEFX   30.2881371730

 <CHRDNS>:  TOTNOS       9.0000002580  DQ           0.0000002580
 <CHRDNS>:  TOTDOS      30.2881371730  TOTDOSX     30.2881371730


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000026 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69920412


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.5605   1.5347    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0002   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.5358   2.9680    0.0004  -0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28631165 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    2.6620   0.6619   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3141   2.6044   -0.0047  -0.0001   0.00023 -0.00000    -0.00 cor    0.01
  f    0.3788   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.5205   3.8965   -0.0048  -0.0001   0.00022 -0.00000    -0.02 v+c   -0.01
 E_band         2.21885695 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.03
  p    2.4758   0.7278   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.7885   3.5920   -0.0025  -0.0003   0.00009  0.00000     0.00 cor    0.03
  f    0.3654   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.7902   4.9896   -0.0026  -0.0003   0.00009  0.00000    -0.03 v+c   -0.00
 E_band         2.86839068 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6397    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.07
  p    2.4088   0.7692   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0017  -0.0007  -0.00014  0.00001     0.00 cor    0.07
  f    0.3523   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.1709   6.0683    0.0017  -0.0007  -0.00014  0.00001    -0.05 v+c    0.02
 E_band         3.50216674 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.4919   1.5392    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0000  -0.0000   0.00001 -0.00000     0.01 v+c    0.01
 E_band         1.26495697 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.0715   0.7246    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0016  -0.0000  -0.00008  0.00000     0.00 cor    0.00
  f    0.3698   0.0687   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0017  -0.0000  -0.00008  0.00000    -0.01 v+c   -0.00
 E_band         2.16196501 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    1.9745   0.7830    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0030   0.0001  -0.00010 -0.00000    -0.00 cor   -0.01
  f    0.3550   0.0657   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0030   0.0001  -0.00010 -0.00000     0.00 v+c   -0.01
 E_band         2.80457123 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0000   0.0000  -0.00000 -0.00000     0.09 s     -0.16
  p    1.9595   0.8148    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2802   4.6079    0.0037   0.0016   0.00054 -0.00002    -0.02 cor   -0.16
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8055   6.1069    0.0038   0.0016   0.00054 -0.00002     0.08 v+c   -0.08
 E_band         3.45571474 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0001           -0.00000
 E_band         4.88406432 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039248188122     
 <SCF>:   QEL    21.896544901101201     
 <SCF>:   QEL    22.989640283090608     
 <SCF>:   QEL    24.068281733769865     
 <SCF>:   QEL    13.011770455621090     
 <SCF>:   QEL    21.935751087195509     
 <SCF>:   QEL    23.026557347725173     
 <SCF>:   QEL    24.106877301667609     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688   0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  9.2754D-07     B =  4.7340D-07
     rms-error for type  2:  V =  7.6841D-07     B =  2.1408D-06
     rms-error for type  3:  V =  8.9035D-07     B =  1.2214D-06
     rms-error for type  4:  V =  8.7116D-07     B =  6.2370D-07
     rms-error for type  5:  V =  6.6316D-07     B =  7.2529D-08
     rms-error for type  6:  V =  2.6669D-07     B =  1.7136D-06
     rms-error for type  7:  V =  7.7181D-07     B =  1.7494D-06
     rms-error for type  8:  V =  2.0817D-07     B =  3.0879D-06
     iter. 193     average:  V =  9.2754D-07     B =  3.0879D-06

     execution time for last iteration        13.735 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 193 ERR 0.928E-06 0.309E-05 EF  0.69920 -0.00000 D  30.288 M   0.0001  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622562     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689053
          Ti     2  22   2  p  3/2     -31.266053     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031523     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111245
          V      3  23   2  p  3/2     -35.590953     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204710     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738293
          Cr     4  24   2  p  3/2     -40.104701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292443     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391071     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034596     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823192      -345271.653    -0.997
   1   1s1/2  1/2  -1   1    -109.38823178       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162283       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162267        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238426        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238420        -1181.347    -0.333
   1   2p1/2 -1/2   1   6      -3.99470788        -6005.429     0.333
   1   2p3/2  1/2  -2   5      -3.96238414         1181.336     0.333
   1   2p1/2  1/2   1   2      -3.99470794         6005.440    -0.333
   1   2p3/2  3/2  -2   2      -3.96238408         3544.024     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    -355.62256231     -1761355.431    -0.992
   2   1s1/2  1/2  -1   1    -355.62256225      1761355.431     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13320867      -154129.801    -0.999
   2   2s1/2  1/2  -1   2     -38.13320757       154129.807     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605368       -25846.434    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605338        -8615.493    -0.333
   2   2p1/2 -1/2   1   5     -31.68905324       -45068.029     0.332
   2   2p3/2  1/2  -2   2     -31.26605309         8615.463     0.333
   2   2p1/2  1/2   1   2     -31.68905354        45068.059    -0.332
   2   2p3/2  3/2  -2   1     -31.26605279        25846.435     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37049831       -21222.663    -1.000
   2   3s1/2  1/2  -1   2      -3.37049514        21222.662     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.63847687        -2966.694    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847583         -988.952    -0.333
   2   3p1/2 -1/2   1   5      -1.68657747        -5187.623     0.333
   2   3p3/2  1/2  -2   2      -1.63847479          988.844     0.333
   2   3p1/2  1/2   1   2      -1.68657852         5187.731    -0.333
   2   3p3/2  3/2  -2   2      -1.63847375         2966.694     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:  0.00000002

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152289     -2023733.302    -0.991
   3   1s1/2  1/2  -1   1    -392.03152281      2023733.304     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.98689359      -180157.937    -0.998
   3   2s1/2  1/2  -1   2     -42.98688648       180157.976     0.998
                                                      0.039    -0.000

   3   2p3/2 -3/2  -2   9     -35.59095592       -30276.097    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095405       -10092.125    -0.333
   3   2p1/2 -1/2   1   5     -36.11124446       -53013.394     0.332
   3   2p3/2  1/2  -2   2     -35.59095218        10091.942     0.333
   3   2p1/2  1/2   1   2     -36.11124629        53013.570    -0.332
   3   2p3/2  3/2  -2   2     -35.59095031        30276.103     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93367094       -25388.674    -1.000
   3   3s1/2  1/2  -1   3      -3.93365243        25388.662     1.000
                                                     -0.012     0.000

   3   3p3/2 -3/2  -2  14      -2.01605587        -3599.383    -1.000
   3   3p3/2 -1/2  -2   3      -2.01604983        -1200.092    -0.333
   3   3p1/2 -1/2   1   5      -2.07747617        -6322.080     0.333
   3   3p3/2  1/2  -2   3      -2.01604379         1199.496     0.333
   3   3p1/2  1/2   1   3      -2.07748222         6322.679    -0.333
   3   3p3/2  3/2  -2   3      -2.01603776         3599.380     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.028
                                      (S)             0.028
  *********************************************************


          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    -430.20471008     -2312159.493    -0.990
   4   1s1/2  1/2  -1   1    -430.20470992      2312159.496     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05008338      -209109.011    -0.998
   4   2s1/2  1/2  -1   2     -48.05006577       209109.108     0.998
                                                      0.098    -0.000

   4   2p3/2 -3/2  -2   9     -40.10470774       -35186.504    -0.998
   4   2p3/2 -1/2  -2   3     -40.10470314       -11729.052    -0.333
   4   2p1/2 -1/2   1   5     -40.73829089       -61882.856     0.332
   4   2p3/2  1/2  -2   7     -40.10469853        11728.623     0.333
   4   2p1/2  1/2   1   2     -40.73829540        61883.268    -0.332
   4   2p3/2  3/2  -2   2     -40.10469392        35186.521     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48963771       -29940.104    -1.000
   4   3s1/2  1/2  -1   3      -4.48959627        29940.062     1.000
                                                     -0.042     0.000

   4   3p3/2 -3/2  -2  14      -2.38262594        -4284.473    -1.000
   4   3p3/2 -1/2  -2   3      -2.38261250        -1428.790    -0.333
   4   3p1/2 -1/2   1   5      -2.45930811        -7561.783     0.333
   4   3p3/2  1/2  -2   3      -2.38259907         1427.523     0.334
   4   3p1/2  1/2   1   3      -2.45932161         7563.060    -0.333
   4   3p3/2  3/2  -2   3      -2.38258563         4284.464     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.059
                                      (S)             0.059
  *********************************************************


          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    -109.41085511      -345275.142    -0.997
   5   1s1/2  1/2  -1   1    -109.41085514       345275.142     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831641       -23350.207    -1.000
   5   2s1/2  1/2  -1   1      -6.76831643        23350.207     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924769        -3547.015    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924770        -1182.338    -0.333
   5   2p1/2 -1/2   1   6      -4.01160078        -6010.450     0.333
   5   2p3/2  1/2  -2   2      -3.97924770         1182.339     0.333
   5   2p1/2  1/2   1   2      -4.01160077         6010.450    -0.333
   5   2p3/2  3/2  -2   1      -3.97924771         3547.015     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    -355.64714913     -1761353.788    -0.992
   6   1s1/2  1/2  -1   1    -355.64714906      1761353.789     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980867      -154128.748    -0.999
   6   2s1/2  1/2  -1   2     -38.15980824       154128.750     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244290       -25845.901    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244277        -8615.307    -0.333
   6   2p1/2 -1/2   1   5     -31.71543215       -45067.084     0.332
   6   2p3/2  1/2  -2   2     -31.29244265         8615.294     0.333
   6   2p1/2  1/2   1   2     -31.71543227        45067.096    -0.332
   6   2p3/2  3/2  -2   1     -31.29244253        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107118       -21256.184    -1.000
   6   3s1/2  1/2  -1   2      -3.39106983        21256.184     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730440        -2974.435    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730393         -991.502    -0.333
   6   3p1/2 -1/2   1   5      -1.70556411        -5200.848     0.333
   6   3p3/2  1/2  -2   2      -1.65730347          991.454     0.333
   6   3p1/2  1/2   1   2      -1.70556457         5200.896    -0.333
   6   3p3/2  3/2  -2   2      -1.65730301         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466227     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466223      2023733.581     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01060519      -180158.064    -0.998
   7   2s1/2  1/2  -1   2     -43.01060712       180158.053     0.998
                                                     -0.011     0.000

   7   2p3/2 -3/2  -2   9     -35.61459514       -30275.975    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459564       -10091.967    -0.333
   7   2p1/2 -1/2   1   5     -36.13488556       -53013.271     0.332
   7   2p3/2  1/2  -2   2     -35.61459614        10092.016     0.333
   7   2p1/2  1/2   1   2     -36.13488507        53013.224    -0.332
   7   2p3/2  3/2  -2   2     -35.61459664        30275.973     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95341828       -25413.934    -1.000
   7   3s1/2  1/2  -1   3      -3.95342322        25413.937     1.000
                                                      0.004    -0.000

   7   3p3/2 -3/2  -2  14      -2.03459311        -3605.540    -1.000
   7   3p3/2 -1/2  -2   3      -2.03459471        -1201.768    -0.333
   7   3p1/2 -1/2   1   5      -2.09615520        -6332.933     0.333
   7   3p3/2  1/2  -2   2      -2.03459631         1201.926     0.333
   7   3p1/2  1/2   1   2      -2.09615360         6332.774    -0.333
   7   3p3/2  3/2  -2   2      -2.03459791         3605.541     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    -430.21957996     -2312162.171    -0.990
   8   1s1/2  1/2  -1   1    -430.21958018      2312162.164     0.990
                                                     -0.007     0.000

   8   2s1/2 -1/2  -1   7     -48.06402241      -209110.422    -0.998
   8   2s1/2  1/2  -1   2     -48.06406634       209110.177     0.998
                                                     -0.245     0.000

   8   2p3/2 -3/2  -2   9     -40.11871716       -35186.845    -0.998
   8   2p3/2 -1/2  -2   4     -40.11872863       -11728.407    -0.333
   8   2p1/2 -1/2   1   5     -40.75233883       -61884.125     0.332
   8   2p3/2  1/2  -2   3     -40.11874010        11729.476     0.333
   8   2p1/2  1/2   1   2     -40.75232761        61883.098    -0.332
   8   2p3/2  3/2  -2   2     -40.11875157        35186.804     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.50198185       -29953.170    -1.000
   8   3s1/2  1/2  -1   3      -4.50208484        29953.276     1.000
                                                      0.107    -0.000

   8   3p3/2 -3/2  -2  14      -2.39429933        -4287.966    -1.000
   8   3p3/2 -1/2  -2   3      -2.39433266        -1427.757    -0.334
   8   3p1/2 -1/2   1   5      -2.47115202        -7569.933     0.334
   8   3p3/2  1/2  -2   3      -2.39436602         1430.902     0.332
   8   3p1/2  1/2   1   3      -2.47111850         7566.763    -0.332
   8   3p3/2  3/2  -2   3      -2.39439941         4287.991     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.144
                                      (S)            -0.145
  *********************************************************


          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       -0.0324764057
                  INT       -0.0324764057     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000010883
                  INT       -0.0000010883     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000269
                  INT        0.0000000269     RAT   0.9999999990
 IT   2  charge   DNS       -0.0240481900
                  INT       -0.0240481900     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000034198
                  INT       -0.0000034198     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000006610
                  INT       -0.0000006610     RAT   1.0000000000
 IT   3  charge   DNS        0.0010853116
                  INT        0.0010853116     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000214049
                  INT       -0.0000214049     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000003879
                  INT        0.0000003879     RAT   1.0000000000
 IT   4  charge   DNS        0.0152246842
                  INT        0.0152246842     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000237060
                  INT       -0.0000237060     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000643
                  INT       -0.0000000643     RAT   1.0000000002
 IT   5  charge   DNS       -0.0329302631
                  INT       -0.0329302631     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000012485
                  INT       -0.0000012485     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000006
                  INT       -0.0000000006     RAT   0.9999999378
 IT   6  charge   DNS       -0.0499936754
                  INT       -0.0499936754     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000055369
                  INT       -0.0000055369     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001010
                  INT        0.0000001010     RAT   1.0000000001
 IT   7  charge   DNS       -0.0436159721
                  INT       -0.0436159721     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000004752
                  INT       -0.0000004752     RAT   1.0000000001
 IT   7  orbital  DNS       -0.0000004276
                  INT       -0.0000004276     RAT   1.0000000001
 IT   8  charge   DNS       -0.0277769396
                  INT       -0.0277769396     RAT   1.0000000000
 IT   8  spin     DNS        0.0000367758
                  INT        0.0000367758     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000023014
                  INT       -0.0000023014     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999379
 <SCF>:     TOTDOSEF    30.2881404315  TOTDOSEFX   30.2881404315

 <CHRDNS>:  TOTNOS       8.9999999379  DQ          -0.0000000621
 <CHRDNS>:  TOTDOS      30.2881404315  TOTDOSX     30.2881404315


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000006 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69920412


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.5605   1.5347    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0002   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.5358   2.9680    0.0003  -0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28631166 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.6620   0.6619   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3141   2.6044   -0.0042  -0.0001   0.00020 -0.00000    -0.00 cor    0.00
  f    0.3788   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.5205   3.8965   -0.0043  -0.0001   0.00020 -0.00000    -0.02 v+c   -0.01
 E_band         2.21885697 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.03
  p    2.4758   0.7278   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.7885   3.5920   -0.0022  -0.0003   0.00008  0.00000     0.00 cor    0.03
  f    0.3654   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.7902   4.9896   -0.0023  -0.0003   0.00009  0.00000    -0.03 v+c   -0.00
 E_band         2.86839071 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6397    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.06
  p    2.4088   0.7692   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0015  -0.0006  -0.00012  0.00001     0.00 cor    0.06
  f    0.3523   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.1709   6.0683    0.0015  -0.0006  -0.00012  0.00001    -0.05 v+c    0.01
 E_band         3.50216677 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.4919   1.5392    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0000  -0.0000   0.00000 -0.00000     0.01 v+c    0.01
 E_band         1.26495697 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.0715   0.7246    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0014  -0.0000  -0.00007  0.00000     0.00 cor    0.00
  f    0.3698   0.0687   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0015  -0.0000  -0.00007  0.00000    -0.00 v+c   -0.00
 E_band         2.16196501 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    1.9745   0.7830    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0026   0.0001  -0.00009 -0.00000    -0.00 cor   -0.01
  f    0.3550   0.0657   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0027   0.0001  -0.00009 -0.00000     0.00 v+c   -0.01
 E_band         2.80457123 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0000   0.0000  -0.00000 -0.00000     0.08 s     -0.15
  p    1.9595   0.8148    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2802   4.6079    0.0033   0.0014   0.00049 -0.00002    -0.01 cor   -0.14
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8055   6.1069    0.0034   0.0015   0.00049 -0.00002     0.07 v+c   -0.08
 E_band         3.45571472 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0001           -0.00000
 E_band         4.88406434 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039256860649     
 <SCF>:   QEL    21.896544919405752     
 <SCF>:   QEL    22.989640307014010     
 <SCF>:   QEL    24.068281763543670     
 <SCF>:   QEL    13.011770443902432     
 <SCF>:   QEL    21.935751077952151     
 <SCF>:   QEL    23.026557345112803     
 <SCF>:   QEL    24.106877245079563     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  8.3989D-07     B =  4.4475D-07
     rms-error for type  2:  V =  8.0009D-07     B =  2.0632D-06
     rms-error for type  3:  V =  9.9084D-07     B =  1.1966D-06
     rms-error for type  4:  V =  7.7463D-07     B =  5.2190D-07
     rms-error for type  5:  V =  6.5967D-07     B =  4.2407D-08
     rms-error for type  6:  V =  2.3394D-07     B =  1.6268D-06
     rms-error for type  7:  V =  6.0362D-07     B =  1.8150D-06
     rms-error for type  8:  V =  4.8344D-07     B =  2.9309D-06
     iter. 194     average:  V =  9.9084D-07     B =  2.9309D-06

     execution time for last iteration        13.738 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 194 ERR 0.991E-06 0.293E-05 EF  0.69920  0.00000 D  30.288 M   0.0001  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622563     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689053
          Ti     2  22   2  p  3/2     -31.266053     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031523     2     2    core     -
          V      3  23   2  s  1/2     -42.986890     2     4    core     -
          V      3  23   2  p  1/2     -36.111245
          V      3  23   2  p  3/2     -35.590953     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204710     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738293
          Cr     4  24   2  p  3/2     -40.104701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292443     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823197      -345271.653    -0.997
   1   1s1/2  1/2  -1   1    -109.38823184       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162282       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162267        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238425        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238420        -1181.347    -0.333
   1   2p1/2 -1/2   1   6      -3.99470788        -6005.429     0.333
   1   2p3/2  1/2  -2   5      -3.96238414         1181.336     0.333
   1   2p1/2  1/2   1   2      -3.99470793         6005.440    -0.333
   1   2p3/2  3/2  -2   2      -3.96238408         3544.024     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    -355.62256255     -1761355.431    -0.992
   2   1s1/2  1/2  -1   1    -355.62256250      1761355.431     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13320874      -154129.802    -0.999
   2   2s1/2  1/2  -1   2     -38.13320768       154129.807     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605377       -25846.434    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605349        -8615.493    -0.333
   2   2p1/2 -1/2   1   5     -31.68905336       -45068.030     0.332
   2   2p3/2  1/2  -2   2     -31.26605320         8615.463     0.333
   2   2p1/2  1/2   1   2     -31.68905364        45068.058    -0.332
   2   2p3/2  3/2  -2   1     -31.26605291        25846.435     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37049825       -21222.663    -1.000
   2   3s1/2  1/2  -1   2      -3.37049520        21222.662     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.63847681        -2966.694    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847580         -988.950    -0.333
   2   3p1/2 -1/2   1   5      -1.68657749        -5187.625     0.333
   2   3p3/2  1/2  -2   2      -1.63847480          988.846     0.333
   2   3p1/2  1/2   1   2      -1.68657849         5187.729    -0.333
   2   3p3/2  3/2  -2   2      -1.63847380         2966.694     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:  0.00000002

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152315     -2023733.303    -0.991
   3   1s1/2  1/2  -1   1    -392.03152308      2023733.304     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.98689358      -180157.938    -0.998
   3   2s1/2  1/2  -1   2     -42.98688670       180157.976     0.998
                                                      0.038    -0.000

   3   2p3/2 -3/2  -2   9     -35.59095595       -30276.097    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095414       -10092.122    -0.333
   3   2p1/2 -1/2   1   5     -36.11124461       -53013.397     0.332
   3   2p3/2  1/2  -2   2     -35.59095233        10091.945     0.333
   3   2p1/2  1/2   1   2     -36.11124638        53013.567    -0.332
   3   2p3/2  3/2  -2   2     -35.59095052        30276.103     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93367062       -25388.674    -1.000
   3   3s1/2  1/2  -1   3      -3.93365274        25388.663     1.000
                                                     -0.012     0.000

   3   3p3/2 -3/2  -2  14      -2.01605556        -3599.383    -1.000
   3   3p3/2 -1/2  -2   3      -2.01604973        -1200.082    -0.333
   3   3p1/2 -1/2   1   5      -2.07747627        -6322.090     0.333
   3   3p3/2  1/2  -2   3      -2.01604389         1199.506     0.333
   3   3p1/2  1/2   1   3      -2.07748212         6322.669    -0.333
   3   3p3/2  3/2  -2   3      -2.01603806         3599.380     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    -430.20471033     -2312159.493    -0.990
   4   1s1/2  1/2  -1   1    -430.20471018      2312159.496     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05008314      -209109.013    -0.998
   4   2s1/2  1/2  -1   2     -48.05006620       209109.107     0.998
                                                      0.094    -0.000

   4   2p3/2 -3/2  -2   9     -40.10470759       -35186.505    -0.998
   4   2p3/2 -1/2  -2   3     -40.10470316       -11729.044    -0.333
   4   2p1/2 -1/2   1   5     -40.73829110       -61882.864     0.332
   4   2p3/2  1/2  -2   7     -40.10469873        11728.631     0.333
   4   2p1/2  1/2   1   2     -40.73829543        61883.260    -0.332
   4   2p3/2  3/2  -2   2     -40.10469430        35186.520     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48963690       -29940.103    -1.000
   4   3s1/2  1/2  -1   3      -4.48959707        29940.063     1.000
                                                     -0.040     0.000

   4   3p3/2 -3/2  -2  14      -2.38262515        -4284.473    -1.000
   4   3p3/2 -1/2  -2   3      -2.38261224        -1428.765    -0.333
   4   3p1/2 -1/2   1   5      -2.45930837        -7561.808     0.333
   4   3p3/2  1/2  -2   3      -2.38259932         1427.548     0.334
   4   3p1/2  1/2   1   3      -2.45932134         7563.035    -0.333
   4   3p3/2  3/2  -2   3      -2.38258641         4284.464     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.056
                                      (S)             0.057
  *********************************************************


          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    -109.41085506      -345275.142    -0.997
   5   1s1/2  1/2  -1   1    -109.41085510       345275.142     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831640       -23350.207    -1.000
   5   2s1/2  1/2  -1   1      -6.76831642        23350.207     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924768        -3547.015    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924768        -1182.338    -0.333
   5   2p1/2 -1/2   1   6      -4.01160076        -6010.450     0.333
   5   2p3/2  1/2  -2   2      -3.97924769         1182.338     0.333
   5   2p1/2  1/2   1   2      -4.01160076         6010.450    -0.333
   5   2p3/2  3/2  -2   1      -3.97924769         3547.015     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    -355.64714901     -1761353.788    -0.992
   6   1s1/2  1/2  -1   1    -355.64714895      1761353.788     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980859      -154128.748    -0.999
   6   2s1/2  1/2  -1   2     -38.15980818       154128.750     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244281       -25845.901    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244270        -8615.306    -0.333
   6   2p1/2 -1/2   1   5     -31.71543208       -45067.085     0.332
   6   2p3/2  1/2  -2   2     -31.29244258         8615.294     0.333
   6   2p1/2  1/2   1   2     -31.71543219        45067.096    -0.332
   6   2p3/2  3/2  -2   1     -31.29244246        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107113       -21256.184    -1.000
   6   3s1/2  1/2  -1   2      -3.39106985        21256.184     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730435        -2974.435    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730391         -991.501    -0.333
   6   3p1/2 -1/2   1   5      -1.70556410        -5200.849     0.333
   6   3p3/2  1/2  -2   2      -1.65730347          991.456     0.333
   6   3p1/2  1/2   1   2      -1.70556454         5200.895    -0.333
   6   3p3/2  3/2  -2   2      -1.65730303         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466218     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466213      2023733.581     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01060518      -180158.064    -0.998
   7   2s1/2  1/2  -1   2     -43.01060701       180158.054     0.998
                                                     -0.010     0.000

   7   2p3/2 -3/2  -2   9     -35.61459511       -30275.975    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459558       -10091.968    -0.333
   7   2p1/2 -1/2   1   5     -36.13488548       -53013.269     0.332
   7   2p3/2  1/2  -2   2     -35.61459606        10092.014     0.333
   7   2p1/2  1/2   1   2     -36.13488501        53013.225    -0.332
   7   2p3/2  3/2  -2   2     -35.61459653        30275.973     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95341839       -25413.934    -1.000
   7   3s1/2  1/2  -1   2      -3.95342308        25413.937     1.000
                                                      0.004    -0.000

   7   3p3/2 -3/2  -2  14      -2.03459322        -3605.541    -1.000
   7   3p3/2 -1/2  -2   3      -2.03459474        -1201.772    -0.333
   7   3p1/2 -1/2   1   5      -2.09615515        -6332.929     0.333
   7   3p3/2  1/2  -2   2      -2.03459626         1201.922     0.333
   7   3p1/2  1/2   1   2      -2.09615363         6332.778    -0.333
   7   3p3/2  3/2  -2   2      -2.03459778         3605.541     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    -430.21957996     -2312162.171    -0.990
   8   1s1/2  1/2  -1   1    -430.21958017      2312162.164     0.990
                                                     -0.007     0.000

   8   2s1/2 -1/2  -1   7     -48.06402322      -209110.417    -0.998
   8   2s1/2  1/2  -1   2     -48.06406547       209110.182     0.998
                                                     -0.235     0.000

   8   2p3/2 -3/2  -2   9     -40.11871779       -35186.844    -0.998
   8   2p3/2 -1/2  -2   3     -40.11872882       -11728.428    -0.333
   8   2p1/2 -1/2   1   5     -40.75233858       -61884.105     0.332
   8   2p3/2  1/2  -2   3     -40.11873985        11729.455     0.333
   8   2p1/2  1/2   1   2     -40.75232779        61883.118    -0.332
   8   2p3/2  3/2  -2   2     -40.11875088        35186.805     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.50198380       -29953.172    -1.000
   8   3s1/2  1/2  -1   3      -4.50208285        29953.274     1.000
                                                      0.103    -0.000

   8   3p3/2 -3/2  -2  14      -2.39430123        -4287.967    -1.000
   8   3p3/2 -1/2  -2   3      -2.39433329        -1427.817    -0.334
   8   3p1/2 -1/2   1   5      -2.47115136        -7569.872     0.334
   8   3p3/2  1/2  -2   3      -2.39436537         1430.841     0.332
   8   3p1/2  1/2   1   3      -2.47111913         7566.824    -0.332
   8   3p3/2  3/2  -2   3      -2.39439748         4287.990     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.139
                                      (S)            -0.140
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000009


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324764049
                  INT       -0.0324764049     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000010460
                  INT       -0.0000010460     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000259
                  INT        0.0000000259     RAT   1.0000000000
 IT   2  charge   DNS       -0.0240481948
                  INT       -0.0240481948     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000032920
                  INT       -0.0000032920     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000006352
                  INT       -0.0000006352     RAT   1.0000000000
 IT   3  charge   DNS        0.0010853096
                  INT        0.0010853096     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000205994
                  INT       -0.0000205994     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000003741
                  INT        0.0000003741     RAT   1.0000000000
 IT   4  charge   DNS        0.0152246866
                  INT        0.0152246866     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000227928
                  INT       -0.0000227928     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000613
                  INT       -0.0000000613     RAT   1.0000000004
 IT   5  charge   DNS       -0.0329302628
                  INT       -0.0329302628     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000012006
                  INT       -0.0000012006     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000006
                  INT       -0.0000000006     RAT   0.9999999311
 IT   6  charge   DNS       -0.0499936737
                  INT       -0.0499936737     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000053236
                  INT       -0.0000053236     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000972
                  INT        0.0000000972     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436159692
                  INT       -0.0436159692     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000004647
                  INT       -0.0000004647     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000004101
                  INT       -0.0000004101     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277769372
                  INT       -0.0277769372     RAT   1.0000000000
 IT   8  spin     DNS        0.0000353754
                  INT        0.0000353754     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000022128
                  INT       -0.0000022128     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998031
 <SCF>:     TOTDOSEF    30.2881413846  TOTDOSEFX   30.2881413846

 <CHRDNS>:  TOTNOS       8.9999998031  DQ          -0.0000001969
 <CHRDNS>:  TOTDOS      30.2881413846  TOTDOSX     30.2881413846


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000020 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69920413


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.5605   1.5347    0.0001  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.4772   0.3218    0.0002   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.5358   2.9680    0.0003  -0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28631167 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.6620   0.6619   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3141   2.6044   -0.0040  -0.0001   0.00019 -0.00000    -0.00 cor    0.00
  f    0.3788   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.5205   3.8965   -0.0041  -0.0001   0.00019 -0.00000    -0.02 v+c   -0.01
 E_band         2.21885699 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.03
  p    2.4758   0.7278   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.7885   3.5920   -0.0022  -0.0003   0.00008  0.00000     0.00 cor    0.03
  f    0.3654   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.7902   4.9896   -0.0022  -0.0003   0.00008  0.00000    -0.03 v+c   -0.00
 E_band         2.86839072 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6397    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.06
  p    2.4088   0.7692   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0014  -0.0006  -0.00012  0.00000     0.00 cor    0.06
  f    0.3523   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.1709   6.0683    0.0014  -0.0006  -0.00012  0.00000    -0.04 v+c    0.01
 E_band         3.50216680 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.4919   1.5392    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0000  -0.0000   0.00000 -0.00000     0.01 v+c    0.01
 E_band         1.26495700 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.0715   0.7246    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0014  -0.0000  -0.00006  0.00000     0.00 cor    0.00
  f    0.3698   0.0687   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0014  -0.0000  -0.00007  0.00000    -0.00 v+c   -0.00
 E_band         2.16196503 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    1.9745   0.7830    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0025   0.0001  -0.00008 -0.00000    -0.00 cor   -0.01
  f    0.3550   0.0657   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0026   0.0001  -0.00009 -0.00000     0.00 v+c   -0.00
 E_band         2.80457126 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0000   0.0000  -0.00000 -0.00000     0.08 s     -0.14
  p    1.9595   0.8148    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2802   4.6079    0.0032   0.0014   0.00047 -0.00002    -0.01 cor   -0.14
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8055   6.1069    0.0032   0.0014   0.00047 -0.00002     0.07 v+c   -0.07
 E_band         3.45571475 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0001           -0.00000
 E_band         4.88406438 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039240830528     
 <SCF>:   QEL    21.896544922072383     
 <SCF>:   QEL    22.989640281864666     
 <SCF>:   QEL    24.068281764738430     
 <SCF>:   QEL    13.011770452605418     
 <SCF>:   QEL    21.935751089097799     
 <SCF>:   QEL    23.026557363093410     
 <SCF>:   QEL    24.106877250484363     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688   0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  6.3989D-07     B =  4.1570D-07
     rms-error for type  2:  V =  8.3527D-07     B =  1.9842D-06
     rms-error for type  3:  V =  7.5128D-07     B =  1.0570D-06
     rms-error for type  4:  V =  5.8651D-07     B =  5.0117D-07
     rms-error for type  5:  V =  5.0430D-07     B =  3.6834D-08
     rms-error for type  6:  V =  2.0921D-07     B =  1.5054D-06
     rms-error for type  7:  V =  4.8886D-07     B =  1.8124D-06
     rms-error for type  8:  V =  4.7303D-07     B =  2.7963D-06
     iter. 195     average:  V =  8.3527D-07     B =  2.7963D-06

     execution time for last iteration        13.741 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 195 ERR 0.835E-06 0.280E-05 EF  0.69920  0.00000 D  30.288 M   0.0001  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622563     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031524     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204711     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823227      -345271.653    -0.997
   1   1s1/2  1/2  -1   1    -109.38823218       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162278       -23337.709    -1.000
   1   2s1/2  1/2  -1   2      -6.75162269        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238423        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238420        -1181.345    -0.333
   1   2p1/2 -1/2   1   6      -3.99470790        -6005.432     0.333
   1   2p3/2  1/2  -2   6      -3.96238416         1181.338     0.333
   1   2p1/2  1/2   1   2      -3.99470793         6005.438    -0.333
   1   2p3/2  3/2  -2   1      -3.96238412         3544.024     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    -355.62256349     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256346      1761355.432     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13320890      -154129.804    -0.999
   2   2s1/2  1/2  -1   2     -38.13320821       154129.808     0.999
                                                      0.004    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605403       -25846.434    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605385        -8615.488    -0.333
   2   2p1/2 -1/2   1   5     -31.68905383       -45068.035     0.332
   2   2p3/2  1/2  -2   2     -31.26605366         8615.469     0.333
   2   2p1/2  1/2   1   2     -31.68905401        45068.054    -0.332
   2   2p3/2  3/2  -2   1     -31.26605348        25846.435     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37049769       -21222.663    -1.000
   2   3s1/2  1/2  -1   2      -3.37049571        21222.662     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.63847625        -2966.694    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847560         -988.932    -0.333
   2   3p1/2 -1/2   1   5      -1.68657764        -5187.643     0.333
   2   3p3/2  1/2  -2   2      -1.63847495          988.864     0.333
   2   3p1/2  1/2   1   2      -1.68657829         5187.711    -0.333
   2   3p3/2  3/2  -2   2      -1.63847430         2966.694     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152418     -2023733.304    -0.991
   3   1s1/2  1/2  -1   1    -392.03152414      2023733.304     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.98689260      -180157.947    -0.998
   3   2s1/2  1/2  -1   2     -42.98688854       180157.969     0.998
                                                      0.022    -0.000

   3   2p3/2 -3/2  -2   9     -35.59095534       -30276.099    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095427       -10092.086    -0.333
   3   2p1/2 -1/2   1   5     -36.11124548       -53013.432     0.332
   3   2p3/2  1/2  -2   6     -35.59095320        10091.981     0.333
   3   2p1/2  1/2   1   2     -36.11124653        53013.533    -0.332
   3   2p3/2  3/2  -2   2     -35.59095213        30276.102     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93366696       -25388.672    -1.000
   3   3s1/2  1/2  -1   3      -3.93365640        25388.666     1.000
                                                     -0.007     0.000

   3   3p3/2 -3/2  -2  14      -2.01605197        -3599.382    -1.000
   3   3p3/2 -1/2  -2   3      -2.01604852        -1199.964    -0.333
   3   3p1/2 -1/2   1   5      -2.07747746        -6322.209     0.333
   3   3p3/2  1/2  -2   3      -2.01604508         1199.624     0.333
   3   3p1/2  1/2   1   3      -2.07748091         6322.551    -0.333
   3   3p3/2  3/2  -2   3      -2.01604163         3599.381     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000003

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471128     -2312159.494    -0.990
   4   1s1/2  1/2  -1   1    -430.20471119      2312159.496     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05007996      -209109.034    -0.998
   4   2s1/2  1/2  -1   2     -48.05007020       209109.088     0.998
                                                      0.054    -0.000

   4   2p3/2 -3/2  -2   9     -40.10470525       -35186.508    -0.998
   4   2p3/2 -1/2  -2   3     -40.10470270       -11728.957    -0.333
   4   2p1/2 -1/2   1   5     -40.73829250       -61882.948     0.332
   4   2p3/2  1/2  -2   2     -40.10470015        11728.719     0.333
   4   2p1/2  1/2   1   2     -40.73829499        61883.177    -0.332
   4   2p3/2  3/2  -2   2     -40.10469759        35186.517     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48962846       -29940.095    -1.000
   4   3s1/2  1/2  -1   3      -4.48960549        29940.072     1.000
                                                     -0.023     0.000

   4   3p3/2 -3/2  -2  14      -2.38261694        -4284.471    -1.000
   4   3p3/2 -1/2  -2   3      -2.38260949        -1428.507    -0.333
   4   3p1/2 -1/2   1   5      -2.45931110        -7562.069     0.333
   4   3p3/2  1/2  -2   3      -2.38260204         1427.805     0.333
   4   3p1/2  1/2   1   3      -2.45931858         7562.776    -0.333
   4   3p3/2  3/2  -2   3      -2.38259460         4284.466     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.033
                                      (S)             0.033
  *********************************************************


          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    -109.41085490      -345275.142    -0.997
   5   1s1/2  1/2  -1   1    -109.41085492       345275.142     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831637       -23350.206    -1.000
   5   2s1/2  1/2  -1   1      -6.76831637        23350.206     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924764        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924764        -1182.338    -0.333
   5   2p1/2 -1/2   1   6      -4.01160071        -6010.450     0.333
   5   2p3/2  1/2  -2   2      -3.97924764         1182.338     0.333
   5   2p1/2  1/2   1   2      -4.01160071         6010.450    -0.333
   5   2p3/2  3/2  -2   1      -3.97924764         3547.014     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    -355.64714848     -1761353.788    -0.992
   6   1s1/2  1/2  -1   1    -355.64714844      1761353.788     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980822      -154128.748    -0.999
   6   2s1/2  1/2  -1   1     -38.15980798       154128.749     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244243       -25845.901    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244236        -8615.304    -0.333
   6   2p1/2 -1/2   1   6     -31.71543179       -45067.087     0.332
   6   2p3/2  1/2  -2   2     -31.29244229         8615.297     0.333
   6   2p1/2  1/2   1   2     -31.71543185        45067.094    -0.332
   6   2p3/2  3/2  -2   1     -31.29244222        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107080       -21256.183    -1.000
   6   3s1/2  1/2  -1   2      -3.39107005        21256.184     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730402        -2974.435    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730376         -991.491    -0.333
   6   3p1/2 -1/2   1   5      -1.70556414        -5200.859     0.333
   6   3p3/2  1/2  -2   2      -1.65730351          991.465     0.333
   6   3p1/2  1/2   1   2      -1.70556439         5200.885    -0.333
   6   3p3/2  3/2  -2   2      -1.65730325         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466174     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466172      2023733.581     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.01060542      -180158.061    -0.998
   7   2s1/2  1/2  -1   2     -43.01060625       180158.056     0.998
                                                     -0.005     0.000

   7   2p3/2 -3/2  -2   9     -35.61459522       -30275.974    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459543       -10091.981    -0.333
   7   2p1/2 -1/2   1   5     -36.13488506       -53013.257     0.332
   7   2p3/2  1/2  -2   2     -35.61459564        10092.002     0.333
   7   2p1/2  1/2   1   2     -36.13488485        53013.237    -0.332
   7   2p3/2  3/2  -2   1     -35.61459586        30275.973     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95341962       -25413.934    -1.000
   7   3s1/2  1/2  -1   2      -3.95342173        25413.936     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.03459443        -3605.541    -1.000
   7   3p3/2 -1/2  -2   3      -2.03459511        -1201.813    -0.333
   7   3p1/2 -1/2   1   5      -2.09615468        -6332.887     0.333
   7   3p3/2  1/2  -2   2      -2.03459579         1201.881     0.333
   7   3p1/2  1/2   1   2      -2.09615400         6332.820    -0.333
   7   3p3/2  3/2  -2   2      -2.03459647         3605.541     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.003
                                      (S)            -0.003
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957980     -2312162.170    -0.990
   8   1s1/2  1/2  -1   1    -430.21957992      2312162.165     0.990
                                                     -0.004     0.000

   8   2s1/2 -1/2  -1   7     -48.06403142      -209110.370    -0.998
   8   2s1/2  1/2  -1   2     -48.06405688       209110.228     0.998
                                                     -0.142     0.000

   8   2p3/2 -3/2  -2   9     -40.11872417       -35186.836    -0.998
   8   2p3/2 -1/2  -2   3     -40.11873081       -11728.632    -0.333
   8   2p1/2 -1/2   1   5     -40.75233624       -61883.909     0.332
   8   2p3/2  1/2  -2   2     -40.11873746        11729.251     0.333
   8   2p1/2  1/2   1   2     -40.75232974        61883.314    -0.332
   8   2p3/2  3/2  -2   2     -40.11874411        35186.812     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50200343       -29953.192    -1.000
   8   3s1/2  1/2  -1   3      -4.50206312        29953.253     1.000
                                                      0.062    -0.000

   8   3p3/2 -3/2  -2  14      -2.39432031        -4287.971    -1.000
   8   3p3/2 -1/2  -2   3      -2.39433963        -1428.416    -0.334
   8   3p1/2 -1/2   1   5      -2.47114489        -7569.268     0.334
   8   3p3/2  1/2  -2   3      -2.39435897         1430.238     0.333
   8   3p1/2  1/2   1   3      -2.47112547         7567.431    -0.332
   8   3p3/2  3/2  -2   3      -2.39437831         4287.985     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.084
                                      (S)            -0.084
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000006


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324764022
                  INT       -0.0324764022     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000006321
                  INT       -0.0000006321     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000154
                  INT        0.0000000154     RAT   1.0000000023
 IT   2  charge   DNS       -0.0240482169
                  INT       -0.0240482169     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000020334
                  INT       -0.0000020334     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000003800
                  INT       -0.0000003800     RAT   1.0000000000
 IT   3  charge   DNS        0.0010852982
                  INT        0.0010852982     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000122623
                  INT       -0.0000122623     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000002191
                  INT        0.0000002191     RAT   1.0000000002
 IT   4  charge   DNS        0.0152246912
                  INT        0.0152246912     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000135495
                  INT       -0.0000135495     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000321
                  INT       -0.0000000321     RAT   0.9999999983
 IT   5  charge   DNS       -0.0329302620
                  INT       -0.0329302620     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000007214
                  INT       -0.0000007214     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000009
                  INT       -0.0000000009     RAT   0.9999999652
 IT   6  charge   DNS       -0.0499936695
                  INT       -0.0499936695     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000032064
                  INT       -0.0000032064     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000538
                  INT        0.0000000538     RAT   1.0000000005
 IT   7  charge   DNS       -0.0436159605
                  INT       -0.0436159605     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000004873
                  INT       -0.0000004873     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002365
                  INT       -0.0000002365     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277769244
                  INT       -0.0277769244     RAT   1.0000000000
 IT   8  spin     DNS        0.0000211304
                  INT        0.0000211304     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000013275
                  INT       -0.0000013275     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999993047
 <SCF>:     TOTDOSEF    30.2881452743  TOTDOSEFX   30.2881452743

 <CHRDNS>:  TOTNOS       8.9999993047  DQ          -0.0000006953
 <CHRDNS>:  TOTDOS      30.2881452743  TOTDOSX     30.2881452743


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000070 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69920415


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.5605   1.5347    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.4772   0.3218    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.5358   2.9680    0.0002  -0.0000  -0.00000 -0.00000    -0.01 v+c   -0.01
 E_band         1.28631172 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.6620   0.6619   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3141   2.6044   -0.0024  -0.0000   0.00012 -0.00000    -0.00 cor    0.00
  f    0.3788   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.5205   3.8965   -0.0025  -0.0000   0.00012 -0.00000    -0.01 v+c   -0.01
 E_band         2.21885696 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.02
  p    2.4758   0.7278   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.7885   3.5920   -0.0013  -0.0002   0.00005  0.00000     0.00 cor    0.02
  f    0.3654   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.7902   4.9896   -0.0013  -0.0002   0.00005  0.00000    -0.02 v+c   -0.00
 E_band         2.86839072 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.03
  p    2.4088   0.7692   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0008  -0.0003  -0.00007  0.00000     0.00 cor    0.03
  f    0.3523   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.1709   6.0683    0.0008  -0.0003  -0.00007  0.00000    -0.03 v+c    0.01
 E_band         3.50216684 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.4919   1.5392    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.26495707 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.0715   0.7246    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0008  -0.0000  -0.00004  0.00000     0.00 cor    0.00
  f    0.3698   0.0687   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0008  -0.0000  -0.00004  0.00000    -0.00 v+c   -0.00
 E_band         2.16196511 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0000  -0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    1.9745   0.7830    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0015   0.0000  -0.00005 -0.00000    -0.00 cor   -0.00
  f    0.3550   0.0657   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0015   0.0000  -0.00005 -0.00000     0.00 v+c   -0.00
 E_band         2.80457138 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0000   0.0000  -0.00000 -0.00000     0.05 s     -0.08
  p    1.9595   0.8148    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2802   4.6079    0.0019   0.0008   0.00028 -0.00001    -0.01 cor   -0.08
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8055   6.1069    0.0019   0.0008   0.00028 -0.00001     0.04 v+c   -0.04
 E_band         3.45571507 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0001           -0.00000
 E_band         4.88406456 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039170109003     
 <SCF>:   QEL    21.896544755820770     
 <SCF>:   QEL    22.989640124966421     
 <SCF>:   QEL    24.068281672222060     
 <SCF>:   QEL    13.011770480530796     
 <SCF>:   QEL    21.935751091116813     
 <SCF>:   QEL    23.026557402412060     
 <SCF>:   QEL    24.106877637748706     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688   0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  3.9651D-07     B =  1.8680D-07
     rms-error for type  2:  V =  3.3835D-07     B =  9.5258D-07
     rms-error for type  3:  V =  3.8392D-07     B =  8.1682D-07
     rms-error for type  4:  V =  2.0508D-07     B =  4.5648D-07
     rms-error for type  5:  V =  1.1926D-06     B =  1.4906D-07
     rms-error for type  6:  V =  1.2085D-06     B =  5.9604D-07
     rms-error for type  7:  V =  1.0389D-06     B =  1.5643D-06
     rms-error for type  8:  V =  3.6735D-06     B =  1.9606D-06
     iter. 196     average:  V =  3.6735D-06     B =  1.9606D-06

     execution time for last iteration        13.739 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 196 ERR 0.367E-05 0.196E-05 EF  0.69920  0.00000 D  30.288 M   0.0001  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031525     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204712     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614595     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823235      -345271.653    -0.997
   1   1s1/2  1/2  -1   1    -109.38823230       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162276       -23337.709    -1.000
   1   2s1/2  1/2  -1   1      -6.75162270        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238421        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238419        -1181.343    -0.333
   1   2p1/2 -1/2   1   6      -3.99470791        -6005.433     0.333
   1   2p3/2  1/2  -2   6      -3.96238417         1181.339     0.333
   1   2p1/2  1/2   1   2      -3.99470793         6005.437    -0.333
   1   2p3/2  3/2  -2   1      -3.96238415         3544.024     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    -355.62256383     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256381      1761355.433     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13320891      -154129.805    -0.999
   2   2s1/2  1/2  -1   2     -38.13320848       154129.807     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605408       -25846.435    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605397        -8615.484    -0.333
   2   2p1/2 -1/2   1   5     -31.68905402       -45068.039     0.332
   2   2p3/2  1/2  -2   2     -31.26605386         8615.472     0.333
   2   2p1/2  1/2   1   2     -31.68905413        45068.050    -0.332
   2   2p3/2  3/2  -2   1     -31.26605374        25846.435     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37049732       -21222.663    -1.000
   2   3s1/2  1/2  -1   2      -3.37049608        21222.663     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.63847588        -2966.694    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847548         -988.919    -0.333
   2   3p1/2 -1/2   1   5      -1.68657776        -5187.656     0.333
   2   3p3/2  1/2  -2   2      -1.63847507          988.877     0.333
   2   3p1/2  1/2   1   2      -1.68657817         5187.698    -0.333
   2   3p3/2  3/2  -2   2      -1.63847467         2966.694     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    -392.03152453     -2023733.304    -0.991
   3   1s1/2  1/2  -1   1    -392.03152451      2023733.305     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98689195      -180157.952    -0.998
   3   2s1/2  1/2  -1   2     -42.98688947       180157.965     0.998
                                                      0.014    -0.000

   3   2p3/2 -3/2  -2   9     -35.59095488       -30276.099    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095423       -10092.065    -0.333
   3   2p1/2 -1/2   1   5     -36.11124585       -53013.452     0.332
   3   2p3/2  1/2  -2   7     -35.59095358        10092.002     0.333
   3   2p1/2  1/2   1   2     -36.11124649        53013.513    -0.332
   3   2p3/2  3/2  -2   2     -35.59095292        30276.102     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93366491       -25388.671    -1.000
   3   3s1/2  1/2  -1   3      -3.93365844        25388.667     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.01604996        -3599.382    -1.000
   3   3p3/2 -1/2  -2   3      -2.01604785        -1199.898    -0.333
   3   3p1/2 -1/2   1   5      -2.07747812        -6322.275     0.333
   3   3p3/2  1/2  -2   2      -2.01604574         1199.690     0.333
   3   3p1/2  1/2   1   2      -2.07748024         6322.485    -0.333
   3   3p3/2  3/2  -2   2      -2.01604363         3599.381     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.010
                                      (S)             0.010
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471160     -2312159.495    -0.990
   4   1s1/2  1/2  -1   1    -430.20471154      2312159.496     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05007805      -209109.046    -0.998
   4   2s1/2  1/2  -1   2     -48.05007241       209109.077     0.998
                                                      0.031    -0.000

   4   2p3/2 -3/2  -2   9     -40.10470380       -35186.510    -0.998
   4   2p3/2 -1/2  -2   3     -40.10470233       -11728.906    -0.333
   4   2p1/2 -1/2   1   5     -40.73829319       -61882.996     0.332
   4   2p3/2  1/2  -2   6     -40.10470085        11728.769     0.333
   4   2p1/2  1/2   1   2     -40.73829463        61883.129    -0.332
   4   2p3/2  3/2  -2   2     -40.10469938        35186.516     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48962360       -29940.090    -1.000
   4   3s1/2  1/2  -1   3      -4.48961034        29940.077     1.000
                                                     -0.013     0.000

   4   3p3/2 -3/2  -2  14      -2.38261222        -4284.470    -1.000
   4   3p3/2 -1/2  -2   3      -2.38260791        -1428.359    -0.333
   4   3p1/2 -1/2   1   5      -2.45931267        -7562.218     0.333
   4   3p3/2  1/2  -2   3      -2.38260361         1427.953     0.333
   4   3p1/2  1/2   1   3      -2.45931699         7562.627    -0.333
   4   3p3/2  3/2  -2   3      -2.38259931         4284.467     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    -109.41085485      -345275.142    -0.997
   5   1s1/2  1/2  -1   1    -109.41085486       345275.142     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831636       -23350.206    -1.000
   5   2s1/2  1/2  -1   1      -6.76831636        23350.206     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924763        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924762        -1182.338    -0.333
   5   2p1/2 -1/2   1   6      -4.01160070        -6010.450     0.333
   5   2p3/2  1/2  -2   2      -3.97924762         1182.338     0.333
   5   2p1/2  1/2   1   2      -4.01160070         6010.450    -0.333
   5   2p3/2  3/2  -2   1      -3.97924762         3547.014     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    -355.64714830     -1761353.788    -0.992
   6   1s1/2  1/2  -1   1    -355.64714827      1761353.788     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980807      -154128.748    -0.999
   6   2s1/2  1/2  -1   1     -38.15980792       154128.749     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244228       -25845.901    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244224        -8615.302    -0.333
   6   2p1/2 -1/2   1   6     -31.71543169       -45067.088     0.332
   6   2p3/2  1/2  -2   2     -31.29244219         8615.298     0.333
   6   2p1/2  1/2   1   2     -31.71543173        45067.092    -0.332
   6   2p3/2  3/2  -2   1     -31.29244215        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107063       -21256.183    -1.000
   6   3s1/2  1/2  -1   2      -3.39107018        21256.183     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730385        -2974.435    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730370         -991.486    -0.333
   6   3p1/2 -1/2   1   5      -1.70556417        -5200.864     0.333
   6   3p3/2  1/2  -2   2      -1.65730354          991.470     0.333
   6   3p1/2  1/2   1   2      -1.70556433         5200.880    -0.333
   6   3p3/2  3/2  -2   2      -1.65730339         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466158     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466156      2023733.581     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01060564      -180158.059    -0.998
   7   2s1/2  1/2  -1   1     -43.01060583       180158.058     0.998
                                                     -0.001     0.000

   7   2p3/2 -3/2  -2   9     -35.61459536       -30275.974    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459541       -10091.989    -0.333
   7   2p1/2 -1/2   1   5     -36.13488487       -53013.249     0.332
   7   2p3/2  1/2  -2   2     -35.61459545        10091.994     0.333
   7   2p1/2  1/2   1   2     -36.13488483        53013.245    -0.332
   7   2p3/2  3/2  -2   1     -35.61459550        30275.974     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95342042       -25413.935    -1.000
   7   3s1/2  1/2  -1   2      -3.95342090        25413.935     1.000
                                                      0.000    -0.000

   7   3p3/2 -3/2  -2  14      -2.03459521        -3605.541    -1.000
   7   3p3/2 -1/2  -2   3      -2.03459536        -1201.840    -0.333
   7   3p1/2 -1/2   1   5      -2.09615440        -6332.861     0.333
   7   3p3/2  1/2  -2   2      -2.03459551         1201.854     0.333
   7   3p1/2  1/2   1   2      -2.09615424         6332.846    -0.333
   7   3p3/2  3/2  -2   2      -2.03459566         3605.541     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957980     -2312162.169    -0.990
   8   1s1/2  1/2  -1   1    -430.21957988      2312162.166     0.990
                                                     -0.003     0.000

   8   2s1/2 -1/2  -1   7     -48.06403623      -209110.343    -0.998
   8   2s1/2  1/2  -1   2     -48.06405201       209110.255     0.998
                                                     -0.088     0.000

   8   2p3/2 -3/2  -2   9     -40.11872793       -35186.832    -0.998
   8   2p3/2 -1/2  -2   3     -40.11873205       -11728.750    -0.333
   8   2p1/2 -1/2   1   5     -40.75233497       -61883.796     0.332
   8   2p3/2  1/2  -2   7     -40.11873617        11729.133     0.333
   8   2p1/2  1/2   1   2     -40.75233095        61883.427    -0.332
   8   2p3/2  3/2  -2   2     -40.11874029        35186.817     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50201476       -29953.203    -1.000
   8   3s1/2  1/2  -1   3      -4.50205176        29953.242     1.000
                                                      0.038    -0.000

   8   3p3/2 -3/2  -2  14      -2.39433132        -4287.974    -1.000
   8   3p3/2 -1/2  -2   3      -2.39434330        -1428.762    -0.334
   8   3p1/2 -1/2   1   5      -2.47114118        -7568.920     0.333
   8   3p3/2  1/2  -2   3      -2.39435529         1429.891     0.333
   8   3p1/2  1/2   1   3      -2.47112914         7567.781    -0.333
   8   3p3/2  3/2  -2   3      -2.39436727         4287.983     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.052
                                      (S)            -0.052
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000004


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324764060
                  INT       -0.0324764060     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000003899
                  INT       -0.0000003899     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000093
                  INT        0.0000000093     RAT   0.9999999981
 IT   2  charge   DNS       -0.0240481943
                  INT       -0.0240481943     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000012901
                  INT       -0.0000012901     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000002334
                  INT       -0.0000002334     RAT   1.0000000000
 IT   3  charge   DNS        0.0010853040
                  INT        0.0010853040     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000074817
                  INT       -0.0000074817     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001317
                  INT        0.0000001317     RAT   1.0000000001
 IT   4  charge   DNS        0.0152246815
                  INT        0.0152246815     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000082079
                  INT       -0.0000082079     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000149
                  INT       -0.0000000149     RAT   1.0000000005
 IT   5  charge   DNS       -0.0329302638
                  INT       -0.0329302638     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000004439
                  INT       -0.0000004439     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000010
                  INT       -0.0000000010     RAT   0.9999999704
 IT   6  charge   DNS       -0.0499936724
                  INT       -0.0499936724     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000019762
                  INT       -0.0000019762     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000293
                  INT        0.0000000293     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436159687
                  INT       -0.0436159687     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000005012
                  INT       -0.0000005012     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001341
                  INT       -0.0000001341     RAT   1.0000000003
 IT   8  charge   DNS       -0.0277769408
                  INT       -0.0277769408     RAT   1.0000000000
 IT   8  spin     DNS        0.0000129537
                  INT        0.0000129537     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000008162
                  INT       -0.0000008162     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997866
 <SCF>:     TOTDOSEF    30.2881389071  TOTDOSEFX   30.2881389071

 <CHRDNS>:  TOTNOS       8.9999997866  DQ          -0.0000002134
 <CHRDNS>:  TOTDOS      30.2881389071  TOTDOSX     30.2881389071


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000021 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69920416


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.5605   1.5347    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.4772   0.3218    0.0001   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.5358   2.9680    0.0001  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28631173 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.6620   0.6619   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3141   2.6044   -0.0014  -0.0000   0.00007 -0.00000    -0.00 cor    0.00
  f    0.3788   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.5205   3.8965   -0.0015  -0.0000   0.00007 -0.00000    -0.01 v+c   -0.00
 E_band         2.21885700 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.4758   0.7278   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.7885   3.5920   -0.0008  -0.0001   0.00003  0.00000     0.00 cor    0.01
  f    0.3654   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.7902   4.9896   -0.0008  -0.0001   0.00003  0.00000    -0.01 v+c   -0.00
 E_band         2.86839073 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.02
  p    2.4088   0.7692   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0005  -0.0002  -0.00004  0.00000     0.00 cor    0.02
  f    0.3523   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.1709   6.0683    0.0005  -0.0002  -0.00004  0.00000    -0.02 v+c    0.00
 E_band         3.50216687 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.4919   1.5392    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.26495710 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.0715   0.7246    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0005  -0.0000  -0.00002  0.00000     0.00 cor    0.00
  f    0.3698   0.0687   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0005  -0.0000  -0.00002  0.00000    -0.00 v+c   -0.00
 E_band         2.16196515 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.9745   0.7830    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0009   0.0000  -0.00003 -0.00000    -0.00 cor   -0.00
  f    0.3550   0.0657   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0009   0.0000  -0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.80457143 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    1.9595   0.8148    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2802   4.6079    0.0012   0.0005   0.00018 -0.00001    -0.00 cor   -0.05
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8055   6.1069    0.0012   0.0005   0.00018 -0.00001     0.02 v+c   -0.03
 E_band         3.45571508 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0000           -0.00000
 E_band         4.88406461 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039142579833     
 <SCF>:   QEL    21.896544787834323     
 <SCF>:   QEL    22.989640100165641     
 <SCF>:   QEL    24.068281665877993     
 <SCF>:   QEL    13.011770500028414     
 <SCF>:   QEL    21.935751119807737     
 <SCF>:   QEL    23.026557445569793     
 <SCF>:   QEL    24.106877595297348     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  4.0588D-07     B =  8.5837D-08
     rms-error for type  2:  V =  4.2950D-07     B =  6.5190D-07
     rms-error for type  3:  V =  6.1516D-07     B =  4.6966D-07
     rms-error for type  4:  V =  3.9515D-07     B =  6.2262D-07
     rms-error for type  5:  V =  1.3714D-06     B =  2.0321D-07
     rms-error for type  6:  V =  9.8514D-07     B =  2.4492D-07
     rms-error for type  7:  V =  6.0030D-07     B =  1.6172D-06
     rms-error for type  8:  V =  2.9648D-06     B =  1.4988D-06
     iter. 197     average:  V =  2.9648D-06     B =  1.6172D-06

     execution time for last iteration        13.821 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 197 ERR 0.296E-05 0.162E-05 EF  0.69920  0.00000 D  30.288 M   0.0000  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031524     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204711     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614595     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823231      -345271.653    -0.997
   1   1s1/2  1/2  -1   1    -109.38823226       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162275       -23337.709    -1.000
   1   2s1/2  1/2  -1   1      -6.75162270        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238421        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238419        -1181.343    -0.333
   1   2p1/2 -1/2   1   6      -3.99470791        -6005.433     0.333
   1   2p3/2  1/2  -2   6      -3.96238417         1181.339     0.333
   1   2p1/2  1/2   1   2      -3.99470793         6005.437    -0.333
   1   2p3/2  3/2  -2   1      -3.96238415         3544.024     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    -355.62256371     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256370      1761355.432     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13320885      -154129.805    -0.999
   2   2s1/2  1/2  -1   2     -38.13320847       154129.807     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605403       -25846.435    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605392        -8615.484    -0.333
   2   2p1/2 -1/2   1   5     -31.68905398       -45068.040     0.332
   2   2p3/2  1/2  -2   2     -31.26605382         8615.473     0.333
   2   2p1/2  1/2   1   2     -31.68905408        45068.050    -0.332
   2   2p3/2  3/2  -2   1     -31.26605372        25846.435     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37049727       -21222.663    -1.000
   2   3s1/2  1/2  -1   2      -3.37049615        21222.663     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.63847583        -2966.694    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847546         -988.917    -0.333
   2   3p1/2 -1/2   1   5      -1.68657779        -5187.658     0.333
   2   3p3/2  1/2  -2   2      -1.63847510          988.879     0.333
   2   3p1/2  1/2   1   2      -1.68657816         5187.696    -0.333
   2   3p3/2  3/2  -2   2      -1.63847473         2966.694     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    -392.03152438     -2023733.304    -0.991
   3   1s1/2  1/2  -1   1    -392.03152436      2023733.304     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98689175      -180157.952    -0.998
   3   2s1/2  1/2  -1   2     -42.98688956       180157.964     0.998
                                                      0.012    -0.000

   3   2p3/2 -3/2  -2   9     -35.59095470       -30276.099    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095413       -10092.062    -0.333
   3   2p1/2 -1/2   1   5     -36.11124583       -53013.455     0.332
   3   2p3/2  1/2  -2   7     -35.59095355        10092.005     0.333
   3   2p1/2  1/2   1   2     -36.11124639        53013.510    -0.332
   3   2p3/2  3/2  -2   2     -35.59095297        30276.101     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93366453       -25388.671    -1.000
   3   3s1/2  1/2  -1   3      -3.93365883        25388.667     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.01604960        -3599.382    -1.000
   3   3p3/2 -1/2  -2   3      -2.01604774        -1199.886    -0.333
   3   3p1/2 -1/2   1   5      -2.07747825        -6322.287     0.333
   3   3p3/2  1/2  -2   2      -2.01604587         1199.702     0.333
   3   3p1/2  1/2   1   2      -2.07748012         6322.472    -0.333
   3   3p3/2  3/2  -2   2      -2.01604401         3599.381     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    -430.20471147     -2312159.495    -0.990
   4   1s1/2  1/2  -1   1    -430.20471142      2312159.496     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05007763      -209109.048    -0.998
   4   2s1/2  1/2  -1   2     -48.05007274       209109.075     0.998
                                                      0.027    -0.000

   4   2p3/2 -3/2  -2   9     -40.10470346       -35186.511    -0.998
   4   2p3/2 -1/2  -2   3     -40.10470218       -11728.897    -0.333
   4   2p1/2 -1/2   1   5     -40.73829323       -61883.005     0.332
   4   2p3/2  1/2  -2   6     -40.10470090        11728.778     0.333
   4   2p1/2  1/2   1   2     -40.73829449        61883.120    -0.332
   4   2p3/2  3/2  -2   2     -40.10469962        35186.515     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48962272       -29940.089    -1.000
   4   3s1/2  1/2  -1   3      -4.48961123        29940.078     1.000
                                                     -0.012     0.000

   4   3p3/2 -3/2  -2  14      -2.38261136        -4284.470    -1.000
   4   3p3/2 -1/2  -2   3      -2.38260763        -1428.332    -0.333
   4   3p1/2 -1/2   1   5      -2.45931297        -7562.245     0.333
   4   3p3/2  1/2  -2   3      -2.38260391         1427.981     0.333
   4   3p1/2  1/2   1   3      -2.45931671         7562.599    -0.333
   4   3p3/2  3/2  -2   3      -2.38260018         4284.467     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085489      -345275.142    -0.997
   5   1s1/2  1/2  -1   1    -109.41085490       345275.142     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831637       -23350.206    -1.000
   5   2s1/2  1/2  -1   1      -6.76831637        23350.206     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924764        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924764        -1182.338    -0.333
   5   2p1/2 -1/2   1   6      -4.01160071        -6010.450     0.333
   5   2p3/2  1/2  -2   7      -3.97924764         1182.338     0.333
   5   2p1/2  1/2   1   2      -4.01160071         6010.450    -0.333
   5   2p3/2  3/2  -2   1      -3.97924764         3547.014     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    -355.64714836     -1761353.788    -0.992
   6   1s1/2  1/2  -1   1    -355.64714834      1761353.788     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980810      -154128.748    -0.999
   6   2s1/2  1/2  -1   1     -38.15980797       154128.749     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244231       -25845.901    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244228        -8615.302    -0.333
   6   2p1/2 -1/2   1   6     -31.71543174       -45067.088     0.332
   6   2p3/2  1/2  -2   2     -31.29244224         8615.298     0.333
   6   2p1/2  1/2   1   2     -31.71543177        45067.092    -0.332
   6   2p3/2  3/2  -2   1     -31.29244220        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107061       -21256.183    -1.000
   6   3s1/2  1/2  -1   2      -3.39107022        21256.183     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730383        -2974.435    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730370         -991.485    -0.333
   6   3p1/2 -1/2   1   5      -1.70556419        -5200.865     0.333
   6   3p3/2  1/2  -2   2      -1.65730356          991.471     0.333
   6   3p1/2  1/2   1   2      -1.70556433         5200.879    -0.333
   6   3p3/2  3/2  -2   2      -1.65730343         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466162     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466161      2023733.581     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01060572      -180158.058    -0.998
   7   2s1/2  1/2  -1   1     -43.01060581       180158.058     0.998
                                                     -0.001     0.000

   7   2p3/2 -3/2  -2   9     -35.61459543       -30275.974    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459545       -10091.990    -0.333
   7   2p1/2 -1/2   1   5     -36.13488489       -53013.248     0.332
   7   2p3/2  1/2  -2   2     -35.61459547        10091.992     0.333
   7   2p1/2  1/2   1   2     -36.13488487        53013.246    -0.332
   7   2p3/2  3/2  -2   1     -35.61459549        30275.974     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95342056       -25413.935    -1.000
   7   3s1/2  1/2  -1   2      -3.95342077        25413.935     1.000
                                                      0.000    -0.000

   7   3p3/2 -3/2  -2  14      -2.03459534        -3605.541    -1.000
   7   3p3/2 -1/2  -2   3      -2.03459541        -1201.844    -0.333
   7   3p1/2 -1/2   1   5      -2.09615436        -6332.857     0.333
   7   3p3/2  1/2  -2   6      -2.03459547         1201.850     0.333
   7   3p1/2  1/2   1   2      -2.09615430         6332.850    -0.333
   7   3p3/2  3/2  -2   2      -2.03459554         3605.541     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957989     -2312162.169    -0.990
   8   1s1/2  1/2  -1   1    -430.21957996      2312162.166     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.06403721      -209110.338    -0.998
   8   2s1/2  1/2  -1   2     -48.06405119       209110.260     0.998
                                                     -0.078     0.000

   8   2p3/2 -3/2  -2   9     -40.11872872       -35186.831    -0.998
   8   2p3/2 -1/2  -2   3     -40.11873236       -11728.772    -0.333
   8   2p1/2 -1/2   1   5     -40.75233483       -61883.775     0.332
   8   2p3/2  1/2  -2   7     -40.11873601        11729.111     0.333
   8   2p1/2  1/2   1   2     -40.75233126        61883.448    -0.332
   8   2p3/2  3/2  -2   2     -40.11873966        35186.818     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50201689       -29953.206    -1.000
   8   3s1/2  1/2  -1   3      -4.50204966        29953.240     1.000
                                                      0.034    -0.000

   8   3p3/2 -3/2  -2  14      -2.39433339        -4287.975    -1.000
   8   3p3/2 -1/2  -2   3      -2.39434400        -1428.826    -0.334
   8   3p1/2 -1/2   1   5      -2.47114051        -7568.855     0.333
   8   3p3/2  1/2  -2   3      -2.39435462         1429.827     0.333
   8   3p1/2  1/2   1   3      -2.47112984         7567.846    -0.333
   8   3p3/2  3/2  -2   3      -2.39436523         4287.982     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       -0.0324764086
                  INT       -0.0324764086     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000003452
                  INT       -0.0000003452     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000082
                  INT        0.0000000082     RAT   1.0000000021
 IT   2  charge   DNS       -0.0240481779
                  INT       -0.0240481779     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000011536
                  INT       -0.0000011536     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000002060
                  INT       -0.0000002060     RAT   1.0000000000
 IT   3  charge   DNS        0.0010853103
                  INT        0.0010853103     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000065971
                  INT       -0.0000065971     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001156
                  INT        0.0000001156     RAT   1.0000000000
 IT   4  charge   DNS        0.0152246757
                  INT        0.0152246757     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000072226
                  INT       -0.0000072226     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000118
                  INT       -0.0000000118     RAT   0.9999999987
 IT   5  charge   DNS       -0.0329302648
                  INT       -0.0329302648     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000003925
                  INT       -0.0000003925     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000010
                  INT       -0.0000000010     RAT   0.9999999442
 IT   6  charge   DNS       -0.0499936753
                  INT       -0.0499936753     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000017489
                  INT       -0.0000017489     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000249
                  INT        0.0000000249     RAT   1.0000000017
 IT   7  charge   DNS       -0.0436159755
                  INT       -0.0436159755     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000004965
                  INT       -0.0000004965     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001157
                  INT       -0.0000001157     RAT   1.0000000002
 IT   8  charge   DNS       -0.0277769543
                  INT       -0.0277769543     RAT   1.0000000000
 IT   8  spin     DNS        0.0000114342
                  INT        0.0000114342     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000007213
                  INT       -0.0000007213     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001636
 <SCF>:     TOTDOSEF    30.2881348982  TOTDOSEFX   30.2881348982

 <CHRDNS>:  TOTNOS       9.0000001636  DQ           0.0000001636
 <CHRDNS>:  TOTDOS      30.2881348982  TOTDOSX     30.2881348982


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000016 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69920415


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.5605   1.5347    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.4772   0.3218    0.0001   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.5358   2.9680    0.0001  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28631172 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.6620   0.6619   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3141   2.6044   -0.0013  -0.0000   0.00006 -0.00000    -0.00 cor    0.00
  f    0.3788   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.5205   3.8965   -0.0013  -0.0000   0.00006 -0.00000    -0.01 v+c   -0.00
 E_band         2.21885699 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.4758   0.7278   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.7885   3.5920   -0.0007  -0.0001   0.00003  0.00000     0.00 cor    0.01
  f    0.3654   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.7902   4.9896   -0.0007  -0.0001   0.00003  0.00000    -0.01 v+c   -0.00
 E_band         2.86839073 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.02
  p    2.4088   0.7692   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0004  -0.0002  -0.00003  0.00000     0.00 cor    0.02
  f    0.3523   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.1709   6.0683    0.0004  -0.0002  -0.00003  0.00000    -0.01 v+c    0.00
 E_band         3.50216687 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.4919   1.5392    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.26495709 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.0715   0.7246    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0004  -0.0000  -0.00002  0.00000     0.00 cor    0.00
  f    0.3698   0.0687   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0004  -0.0000  -0.00002  0.00000    -0.00 v+c   -0.00
 E_band         2.16196515 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.9745   0.7830    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0008   0.0000  -0.00003 -0.00000    -0.00 cor   -0.00
  f    0.3550   0.0657   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0008   0.0000  -0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.80457142 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    1.9595   0.8148    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2802   4.6079    0.0010   0.0005   0.00016 -0.00001    -0.00 cor   -0.05
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8055   6.1069    0.0010   0.0005   0.00016 -0.00001     0.02 v+c   -0.02
 E_band         3.45571498 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0000           -0.00000
 E_band         4.88406457 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039146690453     
 <SCF>:   QEL    21.896544788862162     
 <SCF>:   QEL    22.989640129452631     
 <SCF>:   QEL    24.068281698232830     
 <SCF>:   QEL    13.011770512853280     
 <SCF>:   QEL    21.935751144790416     
 <SCF>:   QEL    23.026557474663150     
 <SCF>:   QEL    24.106877438803870     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688   0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  4.6395D-07     B =  6.3460D-08
     rms-error for type  2:  V =  3.1535D-07     B =  5.3691D-07
     rms-error for type  3:  V =  4.0394D-07     B =  4.0123D-07
     rms-error for type  4:  V =  4.0384D-07     B =  6.6640D-07
     rms-error for type  5:  V =  9.9525D-07     B =  2.1222D-07
     rms-error for type  6:  V =  4.6307D-07     B =  1.8536D-07
     rms-error for type  7:  V =  1.6330D-07     B =  1.5919D-06
     rms-error for type  8:  V =  9.6076D-07     B =  1.4182D-06
     iter. 198     average:  V =  9.9525D-07     B =  1.5919D-06

     execution time for last iteration        13.745 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 198 ERR 0.995E-06 0.159E-05 EF  0.69920 -0.00000 D  30.288 M   0.0000  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031524     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204711     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614595     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823231      -345271.653    -0.997
   1   1s1/2  1/2  -1   1    -109.38823227       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162275       -23337.709    -1.000
   1   2s1/2  1/2  -1   1      -6.75162271        23337.709     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96238420        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238419        -1181.343    -0.333
   1   2p1/2 -1/2   1   6      -3.99470791        -6005.434     0.333
   1   2p3/2  1/2  -2   2      -3.96238417         1181.340     0.333
   1   2p1/2  1/2   1   2      -3.99470793         6005.436    -0.333
   1   2p3/2  3/2  -2   1      -3.96238416         3544.024     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    -355.62256373     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256372      1761355.432     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13320882      -154129.805    -0.999
   2   2s1/2  1/2  -1   2     -38.13320854       154129.807     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605400       -25846.435    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605393        -8615.482    -0.333
   2   2p1/2 -1/2   1   5     -31.68905401       -45068.041     0.332
   2   2p3/2  1/2  -2   2     -31.26605385         8615.474     0.333
   2   2p1/2  1/2   1   2     -31.68905409        45068.048    -0.332
   2   2p3/2  3/2  -2   1     -31.26605377        25846.435     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37049714       -21222.663    -1.000
   2   3s1/2  1/2  -1   2      -3.37049631        21222.663     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.63847570        -2966.694    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847543         -988.912    -0.333
   2   3p1/2 -1/2   1   5      -1.68657785        -5187.663     0.333
   2   3p3/2  1/2  -2   2      -1.63847516          988.884     0.333
   2   3p1/2  1/2   1   2      -1.68657812         5187.691    -0.333
   2   3p3/2  3/2  -2   2      -1.63847488         2966.694     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152439     -2023733.304    -0.991
   3   1s1/2  1/2  -1   1    -392.03152438      2023733.304     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98689149      -180157.954    -0.998
   3   2s1/2  1/2  -1   2     -42.98688986       180157.963     0.998
                                                      0.009    -0.000

   3   2p3/2 -3/2  -2   9     -35.59095450       -30276.100    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095407       -10092.054    -0.333
   3   2p1/2 -1/2   1   5     -36.11124592       -53013.462     0.332
   3   2p3/2  1/2  -2   2     -35.59095364        10092.013     0.333
   3   2p1/2  1/2   1   2     -36.11124633        53013.503    -0.332
   3   2p3/2  3/2  -2   2     -35.59095321        30276.101     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93366381       -25388.670    -1.000
   3   3s1/2  1/2  -1   2      -3.93365957        25388.668     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.01604889        -3599.382    -1.000
   3   3p3/2 -1/2  -2   3      -2.01604751        -1199.862    -0.333
   3   3p1/2 -1/2   1   5      -2.07747850        -6322.311     0.333
   3   3p3/2  1/2  -2   2      -2.01604612         1199.725     0.333
   3   3p1/2  1/2   1   2      -2.07747989         6322.449    -0.333
   3   3p3/2  3/2  -2   2      -2.01604474         3599.381     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471149     -2312159.495    -0.990
   4   1s1/2  1/2  -1   1    -430.20471145      2312159.496     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05007690      -209109.052    -0.998
   4   2s1/2  1/2  -1   2     -48.05007353       209109.071     0.998
                                                      0.019    -0.000

   4   2p3/2 -3/2  -2   9     -40.10470289       -35186.511    -0.998
   4   2p3/2 -1/2  -2   3     -40.10470201       -11728.879    -0.333
   4   2p1/2 -1/2   1   5     -40.73829346       -61883.023     0.332
   4   2p3/2  1/2  -2   7     -40.10470113        11728.797     0.333
   4   2p1/2  1/2   1   2     -40.73829432        61883.102    -0.332
   4   2p3/2  3/2  -2   2     -40.10470024        35186.514     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48962095       -29940.087    -1.000
   4   3s1/2  1/2  -1   3      -4.48961303        29940.079     1.000
                                                     -0.008     0.000

   4   3p3/2 -3/2  -2  14      -2.38260963        -4284.470    -1.000
   4   3p3/2 -1/2  -2   3      -2.38260707        -1428.277    -0.333
   4   3p1/2 -1/2   1   5      -2.45931356        -7562.300     0.333
   4   3p3/2  1/2  -2   2      -2.38260450         1428.035     0.333
   4   3p1/2  1/2   1   2      -2.45931614         7562.544    -0.333
   4   3p3/2  3/2  -2   2      -2.38260193         4284.468     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    -109.41085492      -345275.142    -0.997
   5   1s1/2  1/2  -1   1    -109.41085493       345275.142     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831639       -23350.206    -1.000
   5   2s1/2  1/2  -1   1      -6.76831639        23350.206     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924766        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924766        -1182.338    -0.333
   5   2p1/2 -1/2   1   6      -4.01160074        -6010.450     0.333
   5   2p3/2  1/2  -2   2      -3.97924766         1182.338     0.333
   5   2p1/2  1/2   1   2      -4.01160074         6010.450    -0.333
   5   2p3/2  3/2  -2   1      -3.97924766         3547.014     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    -355.64714838     -1761353.788    -0.992
   6   1s1/2  1/2  -1   1    -355.64714837      1761353.788     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980810      -154128.748    -0.999
   6   2s1/2  1/2  -1   1     -38.15980802       154128.749     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244232       -25845.901    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244229        -8615.301    -0.333
   6   2p1/2 -1/2   1   6     -31.71543176       -45067.089     0.332
   6   2p3/2  1/2  -2   2     -31.29244227         8615.299     0.333
   6   2p1/2  1/2   1   2     -31.71543179        45067.091    -0.332
   6   2p3/2  3/2  -2   1     -31.29244224        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107057       -21256.183    -1.000
   6   3s1/2  1/2  -1   2      -3.39107030        21256.184     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730378        -2974.435    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730369         -991.483    -0.333
   6   3p1/2 -1/2   1   5      -1.70556423        -5200.867     0.333
   6   3p3/2  1/2  -2   6      -1.65730360          991.473     0.333
   6   3p1/2  1/2   1   2      -1.70556432         5200.877    -0.333
   6   3p3/2  3/2  -2   2      -1.65730350         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466164     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466164      2023733.581     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01060585      -180158.058    -0.998
   7   2s1/2  1/2  -1   1     -43.01060571       180158.059     0.998
                                                      0.001    -0.000

   7   2p3/2 -3/2  -2   9     -35.61459554       -30275.974    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459550       -10091.993    -0.333
   7   2p1/2 -1/2   1   5     -36.13488488       -53013.245     0.332
   7   2p3/2  1/2  -2   2     -35.61459546        10091.989     0.333
   7   2p1/2  1/2   1   2     -36.13488492        53013.249    -0.332
   7   2p3/2  3/2  -2   1     -35.61459543        30275.974     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.95342086       -25413.935    -1.000
   7   3s1/2  1/2  -1   2      -3.95342050        25413.935     1.000
                                                     -0.000     0.000

   7   3p3/2 -3/2  -2  14      -2.03459563        -3605.541    -1.000
   7   3p3/2 -1/2  -2   3      -2.03459551        -1201.853    -0.333
   7   3p1/2 -1/2   1   5      -2.09615428        -6332.847     0.333
   7   3p3/2  1/2  -2   6      -2.03459539         1201.841     0.333
   7   3p1/2  1/2   1   2      -2.09615440         6332.859    -0.333
   7   3p3/2  3/2  -2   2      -2.03459527         3605.541     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21957995     -2312162.168    -0.990
   8   1s1/2  1/2  -1   1    -430.21958000      2312162.167     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.06403909      -209110.328    -0.998
   8   2s1/2  1/2  -1   2     -48.06404941       209110.271     0.998
                                                     -0.058     0.000

   8   2p3/2 -3/2  -2   9     -40.11873020       -35186.829    -0.998
   8   2p3/2 -1/2  -2   3     -40.11873289       -11728.816    -0.333
   8   2p1/2 -1/2   1   5     -40.75233441       -61883.732     0.332
   8   2p3/2  1/2  -2   2     -40.11873559        11729.067     0.333
   8   2p1/2  1/2   1   2     -40.75233177        61883.491    -0.332
   8   2p3/2  3/2  -2   2     -40.11873828        35186.820     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50202118       -29953.210    -1.000
   8   3s1/2  1/2  -1   3      -4.50204540        29953.235     1.000
                                                      0.025    -0.000

   8   3p3/2 -3/2  -2  14      -2.39433756        -4287.976    -1.000
   8   3p3/2 -1/2  -2   3      -2.39434540        -1428.957    -0.333
   8   3p1/2 -1/2   1   5      -2.47113913        -7568.723     0.333
   8   3p3/2  1/2  -2   3      -2.39435325         1429.696     0.333
   8   3p1/2  1/2   1   3      -2.47113125         7567.978    -0.333
   8   3p3/2  3/2  -2   3      -2.39436109         4287.981     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       -0.0324764086
                  INT       -0.0324764086     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002537
                  INT       -0.0000002537     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000059
                  INT        0.0000000059     RAT   0.9999999913
 IT   2  charge   DNS       -0.0240481763
                  INT       -0.0240481763     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000008726
                  INT       -0.0000008726     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001506
                  INT       -0.0000001506     RAT   1.0000000002
 IT   3  charge   DNS        0.0010853106
                  INT        0.0010853106     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000048179
                  INT       -0.0000048179     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000839
                  INT        0.0000000839     RAT   1.0000000001
 IT   4  charge   DNS        0.0152246751
                  INT        0.0152246751     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000052242
                  INT       -0.0000052242     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000053
                  INT       -0.0000000053     RAT   1.0000000048
 IT   5  charge   DNS       -0.0329302648
                  INT       -0.0329302648     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002882
                  INT       -0.0000002882     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000011
                  INT       -0.0000000011     RAT   1.0000000288
 IT   6  charge   DNS       -0.0499936757
                  INT       -0.0499936757     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000012855
                  INT       -0.0000012855     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000161
                  INT        0.0000000161     RAT   1.0000000000
 IT   7  charge   DNS       -0.0436159762
                  INT       -0.0436159762     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000004877
                  INT       -0.0000004877     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000775
                  INT       -0.0000000775     RAT   0.9999999994
 IT   8  charge   DNS       -0.0277769554
                  INT       -0.0277769554     RAT   1.0000000000
 IT   8  spin     DNS        0.0000083722
                  INT        0.0000083722     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000005289
                  INT       -0.0000005289     RAT   1.0000000002

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002016
 <SCF>:     TOTDOSEF    30.2881351222  TOTDOSEFX   30.2881351222

 <CHRDNS>:  TOTNOS       9.0000002016  DQ           0.0000002016
 <CHRDNS>:  TOTDOS      30.2881351222  TOTDOSX     30.2881351222


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000020 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69920414


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.5605   1.5347    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.4772   0.3218    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.5358   2.9680    0.0001  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28631169 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.6620   0.6619   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3141   2.6044   -0.0009  -0.0000   0.00005 -0.00000    -0.00 cor    0.00
  f    0.3788   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.5205   3.8965   -0.0009  -0.0000   0.00005 -0.00000    -0.00 v+c   -0.00
 E_band         2.21885696 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.4758   0.7278   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.7885   3.5920   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3654   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.7902   4.9896   -0.0005  -0.0001   0.00002  0.00000    -0.01 v+c   -0.00
 E_band         2.86839069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.4088   0.7692   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0003  -0.0001  -0.00002  0.00000     0.00 cor    0.01
  f    0.3523   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.1709   6.0683    0.0003  -0.0001  -0.00002  0.00000    -0.01 v+c    0.00
 E_band         3.50216683 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.4919   1.5392    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.26495708 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.0715   0.7246    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3698   0.0687   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16196514 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.9745   0.7830    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   16.7902   3.5852    0.0005   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3550   0.0657   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0006  -0.0000  -0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.80457140 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    1.9595   0.8148    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2802   4.6079    0.0007   0.0003   0.00012 -0.00000    -0.00 cor   -0.03
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8055   6.1069    0.0007   0.0003   0.00012 -0.00000     0.02 v+c   -0.02
 E_band         3.45571496 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0000           -0.00000
 E_band         4.88406453 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039131426837     
 <SCF>:   QEL    21.896544769756328     
 <SCF>:   QEL    22.989640115566438     
 <SCF>:   QEL    24.068281687966817     
 <SCF>:   QEL    13.011770538266505     
 <SCF>:   QEL    21.935751169506737     
 <SCF>:   QEL    23.026557488351514     
 <SCF>:   QEL    24.106877430634650     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196   0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  4.9557D-07     B =  3.7462D-08
     rms-error for type  2:  V =  3.2485D-07     B =  4.0875D-07
     rms-error for type  3:  V =  4.0800D-07     B =  1.8867D-07
     rms-error for type  4:  V =  3.9433D-07     B =  7.3067D-07
     rms-error for type  5:  V =  8.3561D-07     B =  2.2562D-07
     rms-error for type  6:  V =  2.7158D-07     B =  1.6457D-07
     rms-error for type  7:  V =  1.6925D-07     B =  1.6038D-06
     rms-error for type  8:  V =  6.0935D-07     B =  1.2280D-06
     iter. 199     average:  V =  8.3561D-07     B =  1.6038D-06

     execution time for last iteration        13.825 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 199 ERR 0.836E-06 0.160E-05 EF  0.69920 -0.00000 D  30.288 M   0.0000  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031524     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204712     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823231      -345271.653    -0.997
   1   1s1/2  1/2  -1   1    -109.38823228       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162275       -23337.709    -1.000
   1   2s1/2  1/2  -1   1      -6.75162273        23337.709     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96238420        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238419        -1181.342    -0.333
   1   2p1/2 -1/2   1   6      -3.99470792        -6005.434     0.333
   1   2p3/2  1/2  -2   2      -3.96238418         1181.340     0.333
   1   2p1/2  1/2   1   2      -3.99470793         6005.436    -0.333
   1   2p3/2  3/2  -2   1      -3.96238417         3544.024     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    -355.62256378     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256377      1761355.432     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13320883      -154129.805    -0.999
   2   2s1/2  1/2  -1   1     -38.13320861       154129.807     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605402       -25846.435    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605396        -8615.481    -0.333
   2   2p1/2 -1/2   1   6     -31.68905407       -45068.042     0.332
   2   2p3/2  1/2  -2   2     -31.26605390         8615.475     0.333
   2   2p1/2  1/2   1   2     -31.68905412        45068.047    -0.332
   2   2p3/2  3/2  -2   1     -31.26605385        25846.435     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37049705       -21222.663    -1.000
   2   3s1/2  1/2  -1   2      -3.37049642        21222.663     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.63847562        -2966.694    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847541         -988.909    -0.333
   2   3p1/2 -1/2   1   5      -1.68657790        -5187.666     0.333
   2   3p3/2  1/2  -2   2      -1.63847521          988.887     0.333
   2   3p1/2  1/2   1   2      -1.68657810         5187.688    -0.333
   2   3p3/2  3/2  -2   2      -1.63847500         2966.694     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    -392.03152444     -2023733.304    -0.991
   3   1s1/2  1/2  -1   1    -392.03152443      2023733.304     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98689125      -180157.955    -0.998
   3   2s1/2  1/2  -1   2     -42.98689018       180157.961     0.998
                                                      0.006    -0.000

   3   2p3/2 -3/2  -2   9     -35.59095431       -30276.100    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095403       -10092.047    -0.333
   3   2p1/2 -1/2   1   5     -36.11124603       -53013.469     0.332
   3   2p3/2  1/2  -2   2     -35.59095375        10092.020     0.333
   3   2p1/2  1/2   1   2     -36.11124630        53013.496    -0.332
   3   2p3/2  3/2  -2   1     -35.59095347        30276.101     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93366310       -25388.670    -1.000
   3   3s1/2  1/2  -1   2      -3.93366032        25388.668     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.01604819        -3599.382    -1.000
   3   3p3/2 -1/2  -2   3      -2.01604728        -1199.839    -0.333
   3   3p1/2 -1/2   1   5      -2.07747876        -6322.335     0.333
   3   3p3/2  1/2  -2   2      -2.01604637         1199.749     0.333
   3   3p1/2  1/2   1   2      -2.07747967         6322.425    -0.333
   3   3p3/2  3/2  -2   2      -2.01604547         3599.381     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    -430.20471156     -2312159.495    -0.990
   4   1s1/2  1/2  -1   1    -430.20471153      2312159.496     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05007625      -209109.056    -0.998
   4   2s1/2  1/2  -1   2     -48.05007429       209109.067     0.998
                                                      0.011    -0.000

   4   2p3/2 -3/2  -2   9     -40.10470240       -35186.512    -0.998
   4   2p3/2 -1/2  -2   3     -40.10470188       -11728.862    -0.333
   4   2p1/2 -1/2   1   5     -40.73829369       -61883.039     0.332
   4   2p3/2  1/2  -2   2     -40.10470137        11728.814     0.333
   4   2p1/2  1/2   1   2     -40.73829420        61883.086    -0.332
   4   2p3/2  3/2  -2   2     -40.10470085        35186.514     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48961932       -29940.086    -1.000
   4   3s1/2  1/2  -1   2      -4.48961470        29940.081     1.000
                                                     -0.005     0.000

   4   3p3/2 -3/2  -2  14      -2.38260805        -4284.469    -1.000
   4   3p3/2 -1/2  -2   3      -2.38260655        -1428.227    -0.333
   4   3p1/2 -1/2   1   5      -2.45931412        -7562.351     0.333
   4   3p3/2  1/2  -2   2      -2.38260505         1428.086     0.333
   4   3p1/2  1/2   1   2      -2.45931562         7562.494    -0.333
   4   3p3/2  3/2  -2   2      -2.38260355         4284.468     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.007
                                      (S)             0.007
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085497      -345275.142    -0.997
   5   1s1/2  1/2  -1   1    -109.41085496       345275.142     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831643       -23350.206    -1.000
   5   2s1/2  1/2  -1   1      -6.76831642        23350.206     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924770        -3547.014    -1.000
   5   2p3/2 -1/2  -2   1      -3.97924769        -1182.338    -0.333
   5   2p1/2 -1/2   1   4      -4.01160077        -6010.450     0.333
   5   2p3/2  1/2  -2   1      -3.97924769         1182.338     0.333
   5   2p1/2  1/2   1   1      -4.01160077         6010.450    -0.333
   5   2p3/2  3/2  -2   1      -3.97924769         3547.014     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:  0.00000019

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714842     -1761353.788    -0.992
   6   1s1/2  1/2  -1   1    -355.64714841      1761353.788     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980812      -154128.748    -0.999
   6   2s1/2  1/2  -1   1     -38.15980807       154128.749     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244234       -25845.901    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244232        -8615.301    -0.333
   6   2p1/2 -1/2   1   6     -31.71543180       -45067.089     0.332
   6   2p3/2  1/2  -2   2     -31.29244231         8615.299     0.333
   6   2p1/2  1/2   1   2     -31.71543182        45067.091    -0.332
   6   2p3/2  3/2  -2   1     -31.29244229        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107053       -21256.183    -1.000
   6   3s1/2  1/2  -1   2      -3.39107037        21256.184     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730375        -2974.435    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730369         -991.481    -0.333
   6   3p1/2 -1/2   1   5      -1.70556426        -5200.869     0.333
   6   3p3/2  1/2  -2   6      -1.65730363          991.475     0.333
   6   3p1/2  1/2   1   2      -1.70556432         5200.875    -0.333
   6   3p3/2  3/2  -2   2      -1.65730357         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466169     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466168      2023733.581     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01060597      -180158.057    -0.998
   7   2s1/2  1/2  -1   2     -43.01060567       180158.059     0.998
                                                      0.002    -0.000

   7   2p3/2 -3/2  -2   9     -35.61459563       -30275.974    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459555       -10091.995    -0.333
   7   2p1/2 -1/2   1   5     -36.13488490       -53013.243     0.332
   7   2p3/2  1/2  -2   2     -35.61459548        10091.987     0.333
   7   2p1/2  1/2   1   2     -36.13488498        53013.251    -0.332
   7   2p3/2  3/2  -2   1     -35.61459540        30275.974     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.95342109       -25413.935    -1.000
   7   3s1/2  1/2  -1   2      -3.95342030        25413.935     1.000
                                                     -0.000     0.000

   7   3p3/2 -3/2  -2  14      -2.03459586        -3605.541    -1.000
   7   3p3/2 -1/2  -2   3      -2.03459560        -1201.860    -0.333
   7   3p1/2 -1/2   1   5      -2.09615422        -6332.841     0.333
   7   3p3/2  1/2  -2   2      -2.03459534         1201.834     0.333
   7   3p1/2  1/2   1   2      -2.09615448         6332.866    -0.333
   7   3p3/2  3/2  -2   2      -2.03459508         3605.541     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21958007     -2312162.168    -0.990
   8   1s1/2  1/2  -1   1    -430.21958010      2312162.167     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06404084      -209110.319    -0.998
   8   2s1/2  1/2  -1   2     -48.06404782       209110.280     0.998
                                                     -0.039     0.000

   8   2p3/2 -3/2  -2   9     -40.11873159       -35186.828    -0.998
   8   2p3/2 -1/2  -2   3     -40.11873341       -11728.857    -0.333
   8   2p1/2 -1/2   1   5     -40.75233406       -61883.693     0.332
   8   2p3/2  1/2  -2   6     -40.11873523        11729.026     0.333
   8   2p1/2  1/2   1   2     -40.75233228        61883.530    -0.332
   8   2p3/2  3/2  -2   2     -40.11873705        35186.821     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50202513       -29953.214    -1.000
   8   3s1/2  1/2  -1   3      -4.50204149        29953.231     1.000
                                                      0.017    -0.000

   8   3p3/2 -3/2  -2  14      -2.39434139        -4287.976    -1.000
   8   3p3/2 -1/2  -2   3      -2.39434669        -1429.076    -0.333
   8   3p1/2 -1/2   1   5      -2.47113787        -7568.602     0.333
   8   3p3/2  1/2  -2   3      -2.39435199         1429.576     0.333
   8   3p1/2  1/2   1   3      -2.47113254         7568.099    -0.333
   8   3p3/2  3/2  -2   3      -2.39435729         4287.980     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.023
                                      (S)            -0.023
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324764086
                  INT       -0.0324764086     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001715
                  INT       -0.0000001715     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000038
                  INT        0.0000000038     RAT   0.9999999958
 IT   2  charge   DNS       -0.0240481726
                  INT       -0.0240481726     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000006209
                  INT       -0.0000006209     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000998
                  INT       -0.0000000998     RAT   1.0000000002
 IT   3  charge   DNS        0.0010853124
                  INT        0.0010853124     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000031640
                  INT       -0.0000031640     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000532
                  INT        0.0000000532     RAT   0.9999999998
 IT   4  charge   DNS        0.0152246747
                  INT        0.0152246747     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000033968
                  INT       -0.0000033968     RAT   1.0000000000
 IT   5  charge   DNS       -0.0329302648
                  INT       -0.0329302648     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001930
                  INT       -0.0000001930     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000011
                  INT       -0.0000000011     RAT   1.0000000084
 IT   6  charge   DNS       -0.0499936759
                  INT       -0.0499936759     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000008654
                  INT       -0.0000008654     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000078
                  INT        0.0000000078     RAT   1.0000000001
 IT   7  charge   DNS       -0.0436159771
                  INT       -0.0436159771     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000004735
                  INT       -0.0000004735     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000442
                  INT       -0.0000000442     RAT   1.0000000001
 IT   8  charge   DNS       -0.0277769582
                  INT       -0.0277769582     RAT   1.0000000000
 IT   8  spin     DNS        0.0000055378
                  INT        0.0000055378     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003528
                  INT       -0.0000003528     RAT   0.9999999997

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002721
 <SCF>:     TOTDOSEF    30.2881351527  TOTDOSEFX   30.2881351527

 <CHRDNS>:  TOTNOS       9.0000002721  DQ           0.0000002721
 <CHRDNS>:  TOTDOS      30.2881351527  TOTDOSX     30.2881351527


 *******************************************************************************

 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    0.69920413


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.5605   1.5347    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.4772   0.3218    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.5358   2.9680    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28631167 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.6620   0.6619   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3141   2.6044   -0.0006  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.3788   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.5205   3.8965   -0.0006  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.21885693 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.4758   0.7278   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.7885   3.5920   -0.0003  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3654   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.7902   4.9896   -0.0003  -0.0000   0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.86839067 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6397    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.4088   0.7692   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0002  -0.0001  -0.00001  0.00000     0.00 cor    0.01
  f    0.3523   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.1709   6.0683    0.0002  -0.0001  -0.00001  0.00000    -0.01 v+c    0.00
 E_band         3.50216679 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.4919   1.5392    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.26495706 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.0715   0.7246    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0002  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3698   0.0687   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0002  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16196514 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.9745   0.7830    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   16.7902   3.5852    0.0003  -0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3550   0.0657   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0003  -0.0000  -0.00001 -0.00000    -0.00 v+c    0.00
 E_band         2.80457138 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.9595   0.8148    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2802   4.6079    0.0005   0.0002   0.00008 -0.00000    -0.00 cor   -0.02
  f    0.3409   0.0627   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.8055   6.1069    0.0005   0.0002   0.00008 -0.00000     0.01 v+c   -0.01
 E_band         3.45571489 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0000           -0.00000
 E_band         4.88406448 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039113804346     
 <SCF>:   QEL    21.896544775881274     
 <SCF>:   QEL    22.989640133218337     
 <SCF>:   QEL    24.068281669127977     
 <SCF>:   QEL    13.011770575206477     
 <SCF>:   QEL    21.935751210366760     
 <SCF>:   QEL    23.026557505484593     
 <SCF>:   QEL    24.106877361192975     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00715   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00715   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00715   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00715  -0.00501
       8   721  24  24.10688   0.10688   0.00000    2   0.00715  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  5.6715D-07     B =  6.1597D-08
     rms-error for type  2:  V =  4.0753D-07     B =  2.0054D-07
     rms-error for type  3:  V =  3.0185D-07     B =  1.7986D-07
     rms-error for type  4:  V =  2.9005D-07     B =  7.5908D-07
     rms-error for type  5:  V =  7.4050D-07     B =  2.3827D-07
     rms-error for type  6:  V =  3.3681D-07     B =  2.8310D-07
     rms-error for type  7:  V =  2.9754D-07     B =  1.4741D-06
     rms-error for type  8:  V =  5.3312D-07     B =  9.9871D-07
     iter. 200     average:  V =  7.4050D-07     B =  1.4741D-06

     execution time for last iteration        13.763 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 200 ERR 0.740E-06 0.147E-05 EF  0.69920 -0.00000 D  30.288 M   0.0000  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031525     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204712     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614595     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823231      -345271.653    -0.997
   1   1s1/2  1/2  -1   1    -109.38823228       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162275       -23337.709    -1.000
   1   2s1/2  1/2  -1   1      -6.75162272        23337.709     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96238420        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238419        -1181.342    -0.333
   1   2p1/2 -1/2   1   6      -3.99470792        -6005.434     0.333
   1   2p3/2  1/2  -2   2      -3.96238418         1181.340     0.333
   1   2p1/2  1/2   1   2      -3.99470793         6005.436    -0.333
   1   2p3/2  3/2  -2   1      -3.96238417         3544.024     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    -355.62256385     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256385      1761355.433     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13320886      -154129.805    -0.999
   2   2s1/2  1/2  -1   1     -38.13320862       154129.807     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605405       -25846.435    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605399        -8615.482    -0.333
   2   2p1/2 -1/2   1   6     -31.68905409       -45068.041     0.332
   2   2p3/2  1/2  -2   2     -31.26605393         8615.475     0.333
   2   2p1/2  1/2   1   2     -31.68905415        45068.048    -0.332
   2   2p3/2  3/2  -2   1     -31.26605386        25846.435     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37049709       -21222.663    -1.000
   2   3s1/2  1/2  -1   2      -3.37049638        21222.663     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.63847565        -2966.694    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847542         -988.910    -0.333
   2   3p1/2 -1/2   1   5      -1.68657788        -5187.665     0.333
   2   3p3/2  1/2  -2   2      -1.63847519          988.886     0.333
   2   3p1/2  1/2   1   2      -1.68657811         5187.689    -0.333
   2   3p3/2  3/2  -2   2      -1.63847496         2966.694     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152452     -2023733.304    -0.991
   3   1s1/2  1/2  -1   1    -392.03152451      2023733.305     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98689135      -180157.955    -0.998
   3   2s1/2  1/2  -1   2     -42.98689012       180157.962     0.998
                                                      0.007    -0.000

   3   2p3/2 -3/2  -2   9     -35.59095440       -30276.100    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095408       -10092.049    -0.333
   3   2p1/2 -1/2   1   5     -36.11124604       -53013.467     0.332
   3   2p3/2  1/2  -2   2     -35.59095376        10092.018     0.333
   3   2p1/2  1/2   1   2     -36.11124635        53013.498    -0.332
   3   2p3/2  3/2  -2   1     -35.59095344        30276.101     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93366329       -25388.670    -1.000
   3   3s1/2  1/2  -1   2      -3.93366011        25388.668     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.01604838        -3599.382    -1.000
   3   3p3/2 -1/2  -2   3      -2.01604734        -1199.845    -0.333
   3   3p1/2 -1/2   1   5      -2.07747869        -6322.328     0.333
   3   3p3/2  1/2  -2   2      -2.01604630         1199.742     0.333
   3   3p1/2  1/2   1   2      -2.07747973         6322.431    -0.333
   3   3p3/2  3/2  -2   2      -2.01604526         3599.381     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471163     -2312159.495    -0.990
   4   1s1/2  1/2  -1   1    -430.20471160      2312159.496     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05007646      -209109.055    -0.998
   4   2s1/2  1/2  -1   2     -48.05007411       209109.068     0.998
                                                      0.013    -0.000

   4   2p3/2 -3/2  -2   9     -40.10470257       -35186.512    -0.998
   4   2p3/2 -1/2  -2   3     -40.10470195       -11728.866    -0.333
   4   2p1/2 -1/2   1   5     -40.73829367       -61883.035     0.332
   4   2p3/2  1/2  -2   2     -40.10470134        11728.809     0.333
   4   2p1/2  1/2   1   2     -40.73829427        61883.090    -0.332
   4   2p3/2  3/2  -2   2     -40.10470073        35186.514     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48961976       -29940.086    -1.000
   4   3s1/2  1/2  -1   3      -4.48961425        29940.081     1.000
                                                     -0.005     0.000

   4   3p3/2 -3/2  -2  14      -2.38260848        -4284.469    -1.000
   4   3p3/2 -1/2  -2   3      -2.38260669        -1428.241    -0.333
   4   3p1/2 -1/2   1   5      -2.45931396        -7562.337     0.333
   4   3p3/2  1/2  -2   2      -2.38260490         1428.072     0.333
   4   3p1/2  1/2   1   2      -2.45931576         7562.507    -0.333
   4   3p3/2  3/2  -2   2      -2.38260311         4284.468     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085494      -345275.142    -0.997
   5   1s1/2  1/2  -1   1    -109.41085494       345275.142     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831641       -23350.206    -1.000
   5   2s1/2  1/2  -1   1      -6.76831641        23350.206     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924768        -3547.014    -1.000
   5   2p3/2 -1/2  -2   1      -3.97924768        -1182.338    -0.333
   5   2p1/2 -1/2   1   4      -4.01160075        -6010.450     0.333
   5   2p3/2  1/2  -2   1      -3.97924768         1182.338     0.333
   5   2p1/2  1/2   1   1      -4.01160075         6010.450    -0.333
   5   2p3/2  3/2  -2   1      -3.97924767         3547.014     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:  0.00000021

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714839     -1761353.788    -0.992
   6   1s1/2  1/2  -1   1    -355.64714838      1761353.788     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980810      -154128.748    -0.999
   6   2s1/2  1/2  -1   1     -38.15980804       154128.749     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244231       -25845.901    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244230        -8615.301    -0.333
   6   2p1/2 -1/2   1   6     -31.71543177       -45067.089     0.332
   6   2p3/2  1/2  -2   2     -31.29244228         8615.299     0.333
   6   2p1/2  1/2   1   2     -31.71543179        45067.091    -0.332
   6   2p3/2  3/2  -2   1     -31.29244226        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107053       -21256.183    -1.000
   6   3s1/2  1/2  -1   2      -3.39107035        21256.183     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730375        -2974.435    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730368         -991.482    -0.333
   6   3p1/2 -1/2   1   5      -1.70556425        -5200.869     0.333
   6   3p3/2  1/2  -2   6      -1.65730362          991.475     0.333
   6   3p1/2  1/2   1   2      -1.70556431         5200.875    -0.333
   6   3p3/2  3/2  -2   2      -1.65730356         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466166     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466166      2023733.581     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01060591      -180158.058    -0.998
   7   2s1/2  1/2  -1   1     -43.01060568       180158.059     0.998
                                                      0.001    -0.000

   7   2p3/2 -3/2  -2   9     -35.61459559       -30275.974    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459553       -10091.994    -0.333
   7   2p1/2 -1/2   1   5     -36.13488489       -53013.244     0.332
   7   2p3/2  1/2  -2   2     -35.61459546        10091.988     0.333
   7   2p1/2  1/2   1   2     -36.13488495        53013.250    -0.332
   7   2p3/2  3/2  -2   1     -35.61459540        30275.974     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.95342100       -25413.935    -1.000
   7   3s1/2  1/2  -1   2      -3.95342038        25413.935     1.000
                                                     -0.000     0.000

   7   3p3/2 -3/2  -2  14      -2.03459576        -3605.541    -1.000
   7   3p3/2 -1/2  -2   3      -2.03459556        -1201.857    -0.333
   7   3p1/2 -1/2   1   5      -2.09615424        -6332.843     0.333
   7   3p3/2  1/2  -2   2      -2.03459536         1201.837     0.333
   7   3p1/2  1/2   1   2      -2.09615445         6332.863    -0.333
   7   3p3/2  3/2  -2   2      -2.03459515         3605.541     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21958008     -2312162.168    -0.990
   8   1s1/2  1/2  -1   1    -430.21958011      2312162.167     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06404040      -209110.321    -0.998
   8   2s1/2  1/2  -1   2     -48.06404822       209110.278     0.998
                                                     -0.044     0.000

   8   2p3/2 -3/2  -2   9     -40.11873125       -35186.828    -0.998
   8   2p3/2 -1/2  -2   3     -40.11873329       -11728.847    -0.333
   8   2p1/2 -1/2   1   5     -40.75233416       -61883.703     0.332
   8   2p3/2  1/2  -2   2     -40.11873533        11729.036     0.333
   8   2p1/2  1/2   1   2     -40.75233216        61883.520    -0.332
   8   2p3/2  3/2  -2   2     -40.11873737        35186.821     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50202414       -29953.213    -1.000
   8   3s1/2  1/2  -1   3      -4.50204247        29953.232     1.000
                                                      0.019    -0.000

   8   3p3/2 -3/2  -2  14      -2.39434043        -4287.976    -1.000
   8   3p3/2 -1/2  -2   3      -2.39434637        -1429.046    -0.333
   8   3p1/2 -1/2   1   5      -2.47113818        -7568.633     0.333
   8   3p3/2  1/2  -2   3      -2.39435230         1429.606     0.333
   8   3p1/2  1/2   1   3      -2.47113222         7568.069    -0.333
   8   3p3/2  3/2  -2   3      -2.39435824         4287.981     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.026
                                      (S)            -0.026
  *********************************************************


          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       -0.0324764058
                  INT       -0.0324764058     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001925
                  INT       -0.0000001925     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000043
                  INT        0.0000000043     RAT   1.0000000083
 IT   2  charge   DNS       -0.0240481898
                  INT       -0.0240481898     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000006859
                  INT       -0.0000006859     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001124
                  INT       -0.0000001124     RAT   1.0000000000
 IT   3  charge   DNS        0.0010853071
                  INT        0.0010853071     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000035929
                  INT       -0.0000035929     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000615
                  INT        0.0000000615     RAT   0.9999999997
 IT   4  charge   DNS        0.0152246825
                  INT        0.0152246825     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000038711
                  INT       -0.0000038711     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000015
                  INT       -0.0000000015     RAT   1.0000000299
 IT   5  charge   DNS       -0.0329302635
                  INT       -0.0329302635     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002173
                  INT       -0.0000002173     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000011
                  INT       -0.0000000011     RAT   1.0000000204
 IT   6  charge   DNS       -0.0499936725
                  INT       -0.0499936725     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000009730
                  INT       -0.0000009730     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000102
                  INT        0.0000000102     RAT   0.9999999959
 IT   7  charge   DNS       -0.0436159694
                  INT       -0.0436159694     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000004630
                  INT       -0.0000004630     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000535
                  INT       -0.0000000535     RAT   1.0000000010
 IT   8  charge   DNS       -0.0277769472
                  INT       -0.0277769472     RAT   1.0000000000
 IT   8  spin     DNS        0.0000062595
                  INT        0.0000062595     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003975
                  INT       -0.0000003975     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998617
 <SCF>:     TOTDOSEF    30.2881395656  TOTDOSEFX   30.2881395656

 <CHRDNS>:  TOTNOS       8.9999998617  DQ          -0.0000001383
 <CHRDNS>:  TOTDOS      30.2881395656  TOTDOSX     30.2881395656


 *******************************************************************************

 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    0.69920414


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.5605   1.5347    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.4772   0.3218    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.5358   2.9680    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28631168 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.6620   0.6619   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3141   2.6044   -0.0007  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.3788   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.5205   3.8965   -0.0007  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.21885694 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.4758   0.7278   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.7885   3.5920   -0.0004  -0.0001   0.00002  0.00000     0.00 cor    0.00
  f    0.3654   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.7902   4.9896   -0.0004  -0.0001   0.00002  0.00000    -0.01 v+c   -0.00
 E_band         2.86839068 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6397    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.4088   0.7692   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0002  -0.0001  -0.00001  0.00000     0.00 cor    0.01
  f    0.3523   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.1709   6.0683    0.0002  -0.0001  -0.00001  0.00000    -0.01 v+c    0.00
 E_band         3.50216681 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.4919   1.5392    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.26495707 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.0715   0.7246    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0002  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3698   0.0687   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0002  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16196514 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.9745   0.7830    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   16.7902   3.5852    0.0004  -0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3550   0.0657   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0004  -0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.80457140 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    1.9595   0.8148    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2802   4.6079    0.0006   0.0003   0.00009 -0.00000    -0.00 cor   -0.03
  f    0.3409   0.0627   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.8055   6.1069    0.0006   0.0003   0.00009 -0.00000     0.01 v+c   -0.01
 E_band         3.45571492 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0000           -0.00000
 E_band         4.88406451 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039120810928     
 <SCF>:   QEL    21.896544769639821     
 <SCF>:   QEL    22.989640121850694     
 <SCF>:   QEL    24.068281669214549     
 <SCF>:   QEL    13.011770561191982     
 <SCF>:   QEL    21.935751198453129     
 <SCF>:   QEL    23.026557507777245     
 <SCF>:   QEL    24.106877383813920     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00715   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00715   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00715   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656  -0.00000    2   0.00715  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00715  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  5.1892D-07     B =  5.7737D-08
     rms-error for type  2:  V =  3.6068D-07     B =  2.0313D-07
     rms-error for type  3:  V =  3.2765D-07     B =  1.7172D-07
     rms-error for type  4:  V =  3.1188D-07     B =  7.1812D-07
     rms-error for type  5:  V =  7.4994D-07     B =  2.2525D-07
     rms-error for type  6:  V =  2.0321D-07     B =  2.6487D-07
     rms-error for type  7:  V =  3.0591D-07     B =  1.4523D-06
     rms-error for type  8:  V =  2.2678D-07     B =  1.0095D-06
     iter. 201     average:  V =  7.4994D-07     B =  1.4523D-06

     execution time for last iteration        13.731 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 201 ERR 0.750E-06 0.145E-05 EF  0.69920  0.00000 D  30.288 M   0.0000  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031525     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204712     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823230      -345271.653    -0.997
   1   1s1/2  1/2  -1   1    -109.38823227       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162275       -23337.709    -1.000
   1   2s1/2  1/2  -1   1      -6.75162272        23337.709     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96238420        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238419        -1181.342    -0.333
   1   2p1/2 -1/2   1   6      -3.99470791        -6005.434     0.333
   1   2p3/2  1/2  -2   2      -3.96238418         1181.340     0.333
   1   2p1/2  1/2   1   2      -3.99470793         6005.436    -0.333
   1   2p3/2  3/2  -2   1      -3.96238416         3544.024     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    -355.62256386     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256385      1761355.433     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13320886      -154129.805    -0.999
   2   2s1/2  1/2  -1   1     -38.13320862       154129.807     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605405       -25846.435    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605399        -8615.482    -0.333
   2   2p1/2 -1/2   1   6     -31.68905409       -45068.041     0.332
   2   2p3/2  1/2  -2   2     -31.26605393         8615.475     0.333
   2   2p1/2  1/2   1   2     -31.68905415        45068.048    -0.332
   2   2p3/2  3/2  -2   1     -31.26605386        25846.435     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37049709       -21222.663    -1.000
   2   3s1/2  1/2  -1   2      -3.37049638        21222.663     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.63847565        -2966.694    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847542         -988.910    -0.333
   2   3p1/2 -1/2   1   5      -1.68657788        -5187.665     0.333
   2   3p3/2  1/2  -2   2      -1.63847519          988.886     0.333
   2   3p1/2  1/2   1   2      -1.68657811         5187.689    -0.333
   2   3p3/2  3/2  -2   2      -1.63847496         2966.694     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152452     -2023733.304    -0.991
   3   1s1/2  1/2  -1   1    -392.03152451      2023733.305     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98689134      -180157.955    -0.998
   3   2s1/2  1/2  -1   2     -42.98689012       180157.962     0.998
                                                      0.007    -0.000

   3   2p3/2 -3/2  -2   9     -35.59095440       -30276.100    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095408       -10092.049    -0.333
   3   2p1/2 -1/2   1   5     -36.11124603       -53013.467     0.332
   3   2p3/2  1/2  -2   2     -35.59095376        10092.018     0.333
   3   2p1/2  1/2   1   2     -36.11124635        53013.498    -0.332
   3   2p3/2  3/2  -2   1     -35.59095343        30276.101     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93366330       -25388.670    -1.000
   3   3s1/2  1/2  -1   2      -3.93366011        25388.668     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.01604838        -3599.382    -1.000
   3   3p3/2 -1/2  -2   3      -2.01604734        -1199.845    -0.333
   3   3p1/2 -1/2   1   5      -2.07747869        -6322.328     0.333
   3   3p3/2  1/2  -2   2      -2.01604630         1199.742     0.333
   3   3p1/2  1/2   1   2      -2.07747973         6322.432    -0.333
   3   3p3/2  3/2  -2   2      -2.01604526         3599.381     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471163     -2312159.495    -0.990
   4   1s1/2  1/2  -1   1    -430.20471160      2312159.496     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05007646      -209109.055    -0.998
   4   2s1/2  1/2  -1   2     -48.05007411       209109.068     0.998
                                                      0.013    -0.000

   4   2p3/2 -3/2  -2   9     -40.10470257       -35186.512    -0.998
   4   2p3/2 -1/2  -2   3     -40.10470195       -11728.866    -0.333
   4   2p1/2 -1/2   1   5     -40.73829366       -61883.035     0.332
   4   2p3/2  1/2  -2   7     -40.10470134        11728.809     0.333
   4   2p1/2  1/2   1   2     -40.73829427        61883.090    -0.332
   4   2p3/2  3/2  -2   2     -40.10470072        35186.514     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48961977       -29940.086    -1.000
   4   3s1/2  1/2  -1   3      -4.48961424        29940.081     1.000
                                                     -0.005     0.000

   4   3p3/2 -3/2  -2  14      -2.38260848        -4284.469    -1.000
   4   3p3/2 -1/2  -2   3      -2.38260669        -1428.241    -0.333
   4   3p1/2 -1/2   1   5      -2.45931396        -7562.337     0.333
   4   3p3/2  1/2  -2   2      -2.38260490         1428.072     0.333
   4   3p1/2  1/2   1   2      -2.45931576         7562.508    -0.333
   4   3p3/2  3/2  -2   2      -2.38260310         4284.468     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085494      -345275.142    -0.997
   5   1s1/2  1/2  -1   1    -109.41085494       345275.142     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831641       -23350.206    -1.000
   5   2s1/2  1/2  -1   1      -6.76831641        23350.206     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924768        -3547.014    -1.000
   5   2p3/2 -1/2  -2   1      -3.97924768        -1182.338    -0.333
   5   2p1/2 -1/2   1   4      -4.01160075        -6010.450     0.333
   5   2p3/2  1/2  -2   1      -3.97924768         1182.338     0.333
   5   2p1/2  1/2   1   1      -4.01160075         6010.450    -0.333
   5   2p3/2  3/2  -2   1      -3.97924768         3547.014     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:  0.00000021

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714840     -1761353.788    -0.992
   6   1s1/2  1/2  -1   1    -355.64714839      1761353.788     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980810      -154128.748    -0.999
   6   2s1/2  1/2  -1   1     -38.15980804       154128.749     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244232       -25845.901    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244230        -8615.301    -0.333
   6   2p1/2 -1/2   1   6     -31.71543178       -45067.089     0.332
   6   2p3/2  1/2  -2   2     -31.29244228         8615.299     0.333
   6   2p1/2  1/2   1   2     -31.71543180        45067.091    -0.332
   6   2p3/2  3/2  -2   1     -31.29244227        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107053       -21256.183    -1.000
   6   3s1/2  1/2  -1   2      -3.39107035        21256.183     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730375        -2974.435    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730368         -991.482    -0.333
   6   3p1/2 -1/2   1   5      -1.70556425        -5200.869     0.333
   6   3p3/2  1/2  -2   6      -1.65730362          991.475     0.333
   6   3p1/2  1/2   1   2      -1.70556431         5200.875    -0.333
   6   3p3/2  3/2  -2   2      -1.65730356         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466168     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466167      2023733.581     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01060591      -180158.058    -0.998
   7   2s1/2  1/2  -1   1     -43.01060569       180158.059     0.998
                                                      0.001    -0.000

   7   2p3/2 -3/2  -2   9     -35.61459559       -30275.974    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459553       -10091.994    -0.333
   7   2p1/2 -1/2   1   5     -36.13488489       -53013.244     0.332
   7   2p3/2  1/2  -2   2     -35.61459547        10091.988     0.333
   7   2p1/2  1/2   1   2     -36.13488495        53013.250    -0.332
   7   2p3/2  3/2  -2   1     -35.61459541        30275.974     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.95342098       -25413.935    -1.000
   7   3s1/2  1/2  -1   2      -3.95342039        25413.935     1.000
                                                     -0.000     0.000

   7   3p3/2 -3/2  -2  14      -2.03459575        -3605.541    -1.000
   7   3p3/2 -1/2  -2   3      -2.03459556        -1201.857    -0.333
   7   3p1/2 -1/2   1   5      -2.09615425        -6332.844     0.333
   7   3p3/2  1/2  -2   2      -2.03459536         1201.837     0.333
   7   3p1/2  1/2   1   2      -2.09615444         6332.863    -0.333
   7   3p3/2  3/2  -2   2      -2.03459517         3605.541     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21958010     -2312162.168    -0.990
   8   1s1/2  1/2  -1   1    -430.21958014      2312162.167     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06404041      -209110.321    -0.998
   8   2s1/2  1/2  -1   2     -48.06404822       209110.278     0.998
                                                     -0.044     0.000

   8   2p3/2 -3/2  -2   9     -40.11873126       -35186.828    -0.998
   8   2p3/2 -1/2  -2   3     -40.11873330       -11728.847    -0.333
   8   2p1/2 -1/2   1   5     -40.75233416       -61883.703     0.332
   8   2p3/2  1/2  -2   2     -40.11873533        11729.036     0.333
   8   2p1/2  1/2   1   2     -40.75233217        61883.520    -0.332
   8   2p3/2  3/2  -2   2     -40.11873737        35186.821     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50202415       -29953.213    -1.000
   8   3s1/2  1/2  -1   3      -4.50204246        29953.232     1.000
                                                      0.019    -0.000

   8   3p3/2 -3/2  -2  14      -2.39434044        -4287.976    -1.000
   8   3p3/2 -1/2  -2   3      -2.39434637        -1429.047    -0.333
   8   3p1/2 -1/2   1   5      -2.47113818        -7568.632     0.333
   8   3p3/2  1/2  -2   3      -2.39435230         1429.606     0.333
   8   3p1/2  1/2   1   3      -2.47113222         7568.069    -0.333
   8   3p3/2  3/2  -2   3      -2.39435823         4287.981     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.026
                                      (S)            -0.026
  *********************************************************


          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       -0.0324764068
                  INT       -0.0324764068     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001924
                  INT       -0.0000001924     RAT   0.9999999999
 IT   1  orbital  DNS        0.0000000043
                  INT        0.0000000043     RAT   1.0000000032
 IT   2  charge   DNS       -0.0240481841
                  INT       -0.0240481841     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000006848
                  INT       -0.0000006848     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001123
                  INT       -0.0000001123     RAT   1.0000000000
 IT   3  charge   DNS        0.0010853088
                  INT        0.0010853088     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000035929
                  INT       -0.0000035929     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000616
                  INT        0.0000000616     RAT   1.0000000001
 IT   4  charge   DNS        0.0152246797
                  INT        0.0152246797     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000038719
                  INT       -0.0000038719     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000016
                  INT       -0.0000000016     RAT   1.0000000258
 IT   5  charge   DNS       -0.0329302640
                  INT       -0.0329302640     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002172
                  INT       -0.0000002172     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000011
                  INT       -0.0000000011     RAT   1.0000000026
 IT   6  charge   DNS       -0.0499936736
                  INT       -0.0499936736     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000009725
                  INT       -0.0000009725     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000103
                  INT        0.0000000103     RAT   1.0000000016
 IT   7  charge   DNS       -0.0436159721
                  INT       -0.0436159721     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000004569
                  INT       -0.0000004569     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000538
                  INT       -0.0000000538     RAT   1.0000000003
 IT   8  charge   DNS       -0.0277769504
                  INT       -0.0277769504     RAT   1.0000000000
 IT   8  spin     DNS        0.0000062560
                  INT        0.0000062560     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003972
                  INT       -0.0000003972     RAT   1.0000000003

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999985
 <SCF>:     TOTDOSEF    30.2881379742  TOTDOSEFX   30.2881379742

 <CHRDNS>:  TOTNOS       8.9999999985  DQ          -0.0000000015
 <CHRDNS>:  TOTDOS      30.2881379742  TOTDOSX     30.2881379742


 *******************************************************************************

 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    0.69920414


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.5605   1.5347    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.4772   0.3218    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.5358   2.9680    0.0001  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28631168 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.6620   0.6619   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3141   2.6044   -0.0007  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.3788   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.5205   3.8965   -0.0007  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.21885695 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.4758   0.7278   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.7885   3.5920   -0.0004  -0.0001   0.00002  0.00000     0.00 cor    0.00
  f    0.3654   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.7902   4.9896   -0.0004  -0.0001   0.00002  0.00000    -0.01 v+c   -0.00
 E_band         2.86839068 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6397    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.4088   0.7692   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0002  -0.0001  -0.00001  0.00000     0.00 cor    0.01
  f    0.3523   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.1709   6.0683    0.0002  -0.0001  -0.00001  0.00000    -0.01 v+c    0.00
 E_band         3.50216680 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.4919   1.5392    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.26495707 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.0715   0.7246    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0002  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3698   0.0687   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0002  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16196514 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.9745   0.7830    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   16.7902   3.5852    0.0004  -0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3550   0.0657   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0004  -0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.80457139 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    1.9595   0.8148    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2802   4.6079    0.0006   0.0003   0.00009 -0.00000    -0.00 cor   -0.03
  f    0.3409   0.0627   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.8055   6.1069    0.0006   0.0003   0.00009 -0.00000     0.01 v+c   -0.01
 E_band         3.45571493 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0000           -0.00000
 E_band         4.88406451 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039120499038     
 <SCF>:   QEL    21.896544776414981     
 <SCF>:   QEL    22.989640129781606     
 <SCF>:   QEL    24.068281660852467     
 <SCF>:   QEL    13.011770558495417     
 <SCF>:   QEL    21.935751196611637     
 <SCF>:   QEL    23.026557497679907     
 <SCF>:   QEL    24.106877400679174     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00715   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00715   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00715   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00715   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00715  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00715  -0.00501
       7   721  23  23.02656   0.02656   0.00000    2   0.00715  -0.00501
       8   721  24  24.10688   0.10688   0.00000    2   0.00715  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  4.9417D-07     B =  5.3950D-08
     rms-error for type  2:  V =  3.7629D-07     B =  1.8985D-07
     rms-error for type  3:  V =  2.9388D-07     B =  1.6450D-07
     rms-error for type  4:  V =  2.8783D-07     B =  7.0787D-07
     rms-error for type  5:  V =  7.2384D-07     B =  2.1592D-07
     rms-error for type  6:  V =  1.8164D-07     B =  2.5360D-07
     rms-error for type  7:  V =  1.9246D-07     B =  1.4331D-06
     rms-error for type  8:  V =  1.5167D-07     B =  9.9851D-07
     iter. 202     average:  V =  7.2384D-07     B =  1.4331D-06

     execution time for last iteration        13.800 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 202 ERR 0.724E-06 0.143E-05 EF  0.69920  0.00000 D  30.288 M   0.0000  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031525     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204712     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823228      -345271.653    -0.997
   1   1s1/2  1/2  -1   1    -109.38823225       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162275       -23337.709    -1.000
   1   2s1/2  1/2  -1   1      -6.75162272        23337.709     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96238420        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238418        -1181.342    -0.333
   1   2p1/2 -1/2   1   6      -3.99470791        -6005.434     0.333
   1   2p3/2  1/2  -2   2      -3.96238417         1181.340     0.333
   1   2p1/2  1/2   1   2      -3.99470792         6005.436    -0.333
   1   2p3/2  3/2  -2   1      -3.96238416         3544.024     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    -355.62256386     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256385      1761355.433     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13320886      -154129.805    -0.999
   2   2s1/2  1/2  -1   1     -38.13320861       154129.807     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605405       -25846.435    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605399        -8615.482    -0.333
   2   2p1/2 -1/2   1   6     -31.68905409       -45068.041     0.332
   2   2p3/2  1/2  -2   2     -31.26605392         8615.475     0.333
   2   2p1/2  1/2   1   2     -31.68905415        45068.048    -0.332
   2   2p3/2  3/2  -2   1     -31.26605386        25846.435     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37049709       -21222.663    -1.000
   2   3s1/2  1/2  -1   2      -3.37049638        21222.663     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.63847565        -2966.694    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847542         -988.910    -0.333
   2   3p1/2 -1/2   1   5      -1.68657788        -5187.665     0.333
   2   3p3/2  1/2  -2   2      -1.63847519          988.886     0.333
   2   3p1/2  1/2   1   2      -1.68657811         5187.689    -0.333
   2   3p3/2  3/2  -2   2      -1.63847495         2966.694     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152452     -2023733.304    -0.991
   3   1s1/2  1/2  -1   1    -392.03152451      2023733.305     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98689134      -180157.955    -0.998
   3   2s1/2  1/2  -1   2     -42.98689011       180157.962     0.998
                                                      0.007    -0.000

   3   2p3/2 -3/2  -2   9     -35.59095440       -30276.100    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095407       -10092.049    -0.333
   3   2p1/2 -1/2   1   5     -36.11124603       -53013.467     0.332
   3   2p3/2  1/2  -2   2     -35.59095375        10092.018     0.333
   3   2p1/2  1/2   1   2     -36.11124634        53013.498    -0.332
   3   2p3/2  3/2  -2   1     -35.59095343        30276.101     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93366330       -25388.670    -1.000
   3   3s1/2  1/2  -1   2      -3.93366010        25388.668     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.01604839        -3599.382    -1.000
   3   3p3/2 -1/2  -2   3      -2.01604734        -1199.845    -0.333
   3   3p1/2 -1/2   1   5      -2.07747868        -6322.328     0.333
   3   3p3/2  1/2  -2   2      -2.01604630         1199.742     0.333
   3   3p1/2  1/2   1   2      -2.07747973         6322.432    -0.333
   3   3p3/2  3/2  -2   2      -2.01604526         3599.381     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471163     -2312159.495    -0.990
   4   1s1/2  1/2  -1   1    -430.20471161      2312159.496     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05007646      -209109.055    -0.998
   4   2s1/2  1/2  -1   2     -48.05007409       209109.068     0.998
                                                      0.013    -0.000

   4   2p3/2 -3/2  -2   9     -40.10470257       -35186.512    -0.998
   4   2p3/2 -1/2  -2   3     -40.10470195       -11728.867    -0.333
   4   2p1/2 -1/2   1   5     -40.73829366       -61883.035     0.332
   4   2p3/2  1/2  -2   7     -40.10470133        11728.809     0.333
   4   2p1/2  1/2   1   2     -40.73829427        61883.090    -0.332
   4   2p3/2  3/2  -2   2     -40.10470071        35186.514     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48961979       -29940.086    -1.000
   4   3s1/2  1/2  -1   3      -4.48961422        29940.081     1.000
                                                     -0.006     0.000

   4   3p3/2 -3/2  -2  14      -2.38260850        -4284.469    -1.000
   4   3p3/2 -1/2  -2   3      -2.38260670        -1428.241    -0.333
   4   3p1/2 -1/2   1   5      -2.45931395        -7562.337     0.333
   4   3p3/2  1/2  -2   2      -2.38260489         1428.071     0.333
   4   3p1/2  1/2   1   2      -2.45931577         7562.508    -0.333
   4   3p3/2  3/2  -2   2      -2.38260308         4284.468     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085493      -345275.142    -0.997
   5   1s1/2  1/2  -1   1    -109.41085493       345275.142     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831640       -23350.206    -1.000
   5   2s1/2  1/2  -1   1      -6.76831641        23350.206     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924767        -3547.014    -1.000
   5   2p3/2 -1/2  -2   1      -3.97924768        -1182.338    -0.333
   5   2p1/2 -1/2   1   4      -4.01160075        -6010.450     0.333
   5   2p3/2  1/2  -2   1      -3.97924768         1182.338     0.333
   5   2p1/2  1/2   1   1      -4.01160075         6010.450    -0.333
   5   2p3/2  3/2  -2   1      -3.97924768         3547.014     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:  0.00000021

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714842     -1761353.788    -0.992
   6   1s1/2  1/2  -1   1    -355.64714841      1761353.788     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980811      -154128.748    -0.999
   6   2s1/2  1/2  -1   1     -38.15980805       154128.749     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244233       -25845.901    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244231        -8615.301    -0.333
   6   2p1/2 -1/2   1   6     -31.71543179       -45067.089     0.332
   6   2p3/2  1/2  -2   2     -31.29244230         8615.299     0.333
   6   2p1/2  1/2   1   2     -31.71543181        45067.091    -0.332
   6   2p3/2  3/2  -2   1     -31.29244228        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107053       -21256.183    -1.000
   6   3s1/2  1/2  -1   2      -3.39107035        21256.184     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730375        -2974.435    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730368         -991.482    -0.333
   6   3p1/2 -1/2   1   5      -1.70556425        -5200.869     0.333
   6   3p3/2  1/2  -2   6      -1.65730362          991.475     0.333
   6   3p1/2  1/2   1   2      -1.70556431         5200.875    -0.333
   6   3p3/2  3/2  -2   2      -1.65730356         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466170     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466170      2023733.581     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01060592      -180158.058    -0.998
   7   2s1/2  1/2  -1   1     -43.01060571       180158.059     0.998
                                                      0.001    -0.000

   7   2p3/2 -3/2  -2   9     -35.61459560       -30275.974    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459554       -10091.994    -0.333
   7   2p1/2 -1/2   1   5     -36.13488491       -53013.244     0.332
   7   2p3/2  1/2  -2   2     -35.61459549        10091.989     0.333
   7   2p1/2  1/2   1   2     -36.13488496        53013.249    -0.332
   7   2p3/2  3/2  -2   1     -35.61459544        30275.974     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.95342096       -25413.935    -1.000
   7   3s1/2  1/2  -1   2      -3.95342042        25413.935     1.000
                                                     -0.000     0.000

   7   3p3/2 -3/2  -2  14      -2.03459573        -3605.541    -1.000
   7   3p3/2 -1/2  -2   3      -2.03459555        -1201.856    -0.333
   7   3p1/2 -1/2   1   5      -2.09615426        -6332.845     0.333
   7   3p3/2  1/2  -2   2      -2.03459537         1201.838     0.333
   7   3p1/2  1/2   1   2      -2.09615444         6332.862    -0.333
   7   3p3/2  3/2  -2   2      -2.03459519         3605.541     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21958015     -2312162.168    -0.990
   8   1s1/2  1/2  -1   1    -430.21958018      2312162.167     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06404043      -209110.321    -0.998
   8   2s1/2  1/2  -1   2     -48.06404822       209110.278     0.998
                                                     -0.043     0.000

   8   2p3/2 -3/2  -2   9     -40.11873128       -35186.828    -0.998
   8   2p3/2 -1/2  -2   3     -40.11873331       -11728.847    -0.333
   8   2p1/2 -1/2   1   5     -40.75233417       -61883.702     0.332
   8   2p3/2  1/2  -2   2     -40.11873534        11729.036     0.333
   8   2p1/2  1/2   1   2     -40.75233219        61883.521    -0.332
   8   2p3/2  3/2  -2   2     -40.11873738        35186.821     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50202418       -29953.213    -1.000
   8   3s1/2  1/2  -1   3      -4.50204243        29953.232     1.000
                                                      0.019    -0.000

   8   3p3/2 -3/2  -2  14      -2.39434047        -4287.976    -1.000
   8   3p3/2 -1/2  -2   3      -2.39434638        -1429.047    -0.333
   8   3p1/2 -1/2   1   5      -2.47113817        -7568.632     0.333
   8   3p3/2  1/2  -2   3      -2.39435229         1429.605     0.333
   8   3p1/2  1/2   1   3      -2.47113223         7568.070    -0.333
   8   3p3/2  3/2  -2   3      -2.39435821         4287.981     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.026
                                      (S)            -0.026
  *********************************************************


          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       -0.0324764068
                  INT       -0.0324764068     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001921
                  INT       -0.0000001921     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000043
                  INT        0.0000000043     RAT   0.9999999957
 IT   2  charge   DNS       -0.0240481841
                  INT       -0.0240481841     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000006822
                  INT       -0.0000006822     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001121
                  INT       -0.0000001121     RAT   1.0000000001
 IT   3  charge   DNS        0.0010853092
                  INT        0.0010853092     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000035928
                  INT       -0.0000035928     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000618
                  INT        0.0000000618     RAT   1.0000000006
 IT   4  charge   DNS        0.0152246805
                  INT        0.0152246805     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000038737
                  INT       -0.0000038737     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000018
                  INT       -0.0000000018     RAT   0.9999999663
 IT   5  charge   DNS       -0.0329302639
                  INT       -0.0329302639     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002169
                  INT       -0.0000002169     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000011
                  INT       -0.0000000011     RAT   0.9999999662
 IT   6  charge   DNS       -0.0499936736
                  INT       -0.0499936736     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000009714
                  INT       -0.0000009714     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000106
                  INT        0.0000000106     RAT   0.9999999980
 IT   7  charge   DNS       -0.0436159720
                  INT       -0.0436159720     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000004434
                  INT       -0.0000004434     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000544
                  INT       -0.0000000544     RAT   0.9999999997
 IT   8  charge   DNS       -0.0277769518
                  INT       -0.0277769518     RAT   1.0000000000
 IT   8  spin     DNS        0.0000062481
                  INT        0.0000062481     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003965
                  INT       -0.0000003965     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999936
 <SCF>:     TOTDOSEF    30.2881379359  TOTDOSEFX   30.2881379359

 <CHRDNS>:  TOTNOS       8.9999999936  DQ          -0.0000000064
 <CHRDNS>:  TOTDOS      30.2881379359  TOTDOSX     30.2881379359


 *******************************************************************************

 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    0.69920414


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.5605   1.5347    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.4772   0.3218    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.5358   2.9680    0.0001  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28631168 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.6620   0.6619   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3141   2.6044   -0.0007  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.3788   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.5205   3.8965   -0.0007  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.21885695 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.4758   0.7278   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.7885   3.5920   -0.0004  -0.0001   0.00002  0.00000     0.00 cor    0.00
  f    0.3654   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.7902   4.9896   -0.0004  -0.0001   0.00002  0.00000    -0.01 v+c   -0.00
 E_band         2.86839069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.4088   0.7692   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0002  -0.0001  -0.00001  0.00000     0.00 cor    0.01
  f    0.3523   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.1709   6.0683    0.0002  -0.0001  -0.00001  0.00000    -0.01 v+c    0.00
 E_band         3.50216682 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.4919   1.5392    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.26495707 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.0715   0.7246    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0002  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3698   0.0687   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0002  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16196514 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.9745   0.7830    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   16.7902   3.5852    0.0004  -0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3550   0.0657   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0004  -0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.80457140 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    1.9595   0.8148    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2802   4.6079    0.0006   0.0003   0.00009 -0.00000    -0.00 cor   -0.03
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8055   6.1069    0.0006   0.0003   0.00009 -0.00000     0.01 v+c   -0.01
 E_band         3.45571491 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0000           -0.00000
 E_band         4.88406451 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039121044390     
 <SCF>:   QEL    21.896544776751810     
 <SCF>:   QEL    22.989640131629137     
 <SCF>:   QEL    24.068281691853304     
 <SCF>:   QEL    13.011770554360709     
 <SCF>:   QEL    21.935751196330976     
 <SCF>:   QEL    23.026557508403020     
 <SCF>:   QEL    24.106877350426565     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688   0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  4.7849D-07     B =  4.6313D-08
     rms-error for type  2:  V =  2.9287D-07     B =  1.6113D-07
     rms-error for type  3:  V =  2.7085D-07     B =  1.4885D-07
     rms-error for type  4:  V =  3.5455D-07     B =  6.8512D-07
     rms-error for type  5:  V =  6.2278D-07     B =  1.9578D-07
     rms-error for type  6:  V =  2.2263D-07     B =  2.2916D-07
     rms-error for type  7:  V =  3.7175D-07     B =  1.3903D-06
     rms-error for type  8:  V =  4.9890D-07     B =  9.7429D-07
     iter. 203     average:  V =  6.2278D-07     B =  1.3903D-06

     execution time for last iteration        13.737 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 203 ERR 0.623E-06 0.139E-05 EF  0.69920  0.00000 D  30.288 M   0.0000  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031525     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204712     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647148     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823225      -345271.653    -0.997
   1   1s1/2  1/2  -1   1    -109.38823222       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162274       -23337.709    -1.000
   1   2s1/2  1/2  -1   1      -6.75162271        23337.709     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96238419        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238418        -1181.342    -0.333
   1   2p1/2 -1/2   1   6      -3.99470790        -6005.434     0.333
   1   2p3/2  1/2  -2   2      -3.96238417         1181.340     0.333
   1   2p1/2  1/2   1   2      -3.99470792         6005.436    -0.333
   1   2p3/2  3/2  -2   1      -3.96238415         3544.024     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    -355.62256386     -1761355.432    -0.992
   2   1s1/2  1/2  -1   1    -355.62256385      1761355.433     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13320885      -154129.805    -0.999
   2   2s1/2  1/2  -1   1     -38.13320861       154129.807     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605405       -25846.435    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605398        -8615.482    -0.333
   2   2p1/2 -1/2   1   5     -31.68905408       -45068.041     0.332
   2   2p3/2  1/2  -2   2     -31.26605392         8615.475     0.333
   2   2p1/2  1/2   1   2     -31.68905415        45068.048    -0.332
   2   2p3/2  3/2  -2   1     -31.26605385        25846.435     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37049709       -21222.663    -1.000
   2   3s1/2  1/2  -1   2      -3.37049638        21222.663     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.63847565        -2966.694    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847542         -988.910    -0.333
   2   3p1/2 -1/2   1   5      -1.68657788        -5187.665     0.333
   2   3p3/2  1/2  -2   2      -1.63847519          988.886     0.333
   2   3p1/2  1/2   1   2      -1.68657811         5187.689    -0.333
   2   3p3/2  3/2  -2   2      -1.63847495         2966.694     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152452     -2023733.304    -0.991
   3   1s1/2  1/2  -1   1    -392.03152450      2023733.305     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98689133      -180157.955    -0.998
   3   2s1/2  1/2  -1   2     -42.98689010       180157.962     0.998
                                                      0.007    -0.000

   3   2p3/2 -3/2  -2   9     -35.59095439       -30276.100    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095407       -10092.049    -0.333
   3   2p1/2 -1/2   1   5     -36.11124602       -53013.467     0.332
   3   2p3/2  1/2  -2   2     -35.59095374        10092.018     0.333
   3   2p1/2  1/2   1   2     -36.11124634        53013.498    -0.332
   3   2p3/2  3/2  -2   1     -35.59095342        30276.101     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93366330       -25388.670    -1.000
   3   3s1/2  1/2  -1   2      -3.93366010        25388.668     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.01604839        -3599.382    -1.000
   3   3p3/2 -1/2  -2   3      -2.01604734        -1199.845    -0.333
   3   3p1/2 -1/2   1   5      -2.07747868        -6322.328     0.333
   3   3p3/2  1/2  -2   2      -2.01604630         1199.742     0.333
   3   3p1/2  1/2   1   2      -2.07747973         6322.432    -0.333
   3   3p3/2  3/2  -2   2      -2.01604525         3599.381     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471164     -2312159.495    -0.990
   4   1s1/2  1/2  -1   1    -430.20471161      2312159.496     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05007646      -209109.055    -0.998
   4   2s1/2  1/2  -1   2     -48.05007407       209109.068     0.998
                                                      0.013    -0.000

   4   2p3/2 -3/2  -2   9     -40.10470257       -35186.512    -0.998
   4   2p3/2 -1/2  -2   3     -40.10470195       -11728.867    -0.333
   4   2p1/2 -1/2   1   5     -40.73829365       -61883.034     0.332
   4   2p3/2  1/2  -2   7     -40.10470132        11728.808     0.333
   4   2p1/2  1/2   1   2     -40.73829426        61883.091    -0.332
   4   2p3/2  3/2  -2   2     -40.10470069        35186.514     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48961981       -29940.086    -1.000
   4   3s1/2  1/2  -1   3      -4.48961419        29940.081     1.000
                                                     -0.006     0.000

   4   3p3/2 -3/2  -2  14      -2.38260853        -4284.469    -1.000
   4   3p3/2 -1/2  -2   3      -2.38260671        -1428.242    -0.333
   4   3p1/2 -1/2   1   5      -2.45931395        -7562.336     0.333
   4   3p3/2  1/2  -2   2      -2.38260488         1428.070     0.333
   4   3p1/2  1/2   1   2      -2.45931578         7562.509    -0.333
   4   3p3/2  3/2  -2   2      -2.38260305         4284.468     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085493      -345275.142    -0.997
   5   1s1/2  1/2  -1   1    -109.41085493       345275.142     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76831640       -23350.206    -1.000
   5   2s1/2  1/2  -1   1      -6.76831641        23350.206     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924767        -3547.014    -1.000
   5   2p3/2 -1/2  -2   1      -3.97924767        -1182.338    -0.333
   5   2p1/2 -1/2   1   4      -4.01160075        -6010.450     0.333
   5   2p3/2  1/2  -2   1      -3.97924767         1182.338     0.333
   5   2p1/2  1/2   1   1      -4.01160075         6010.450    -0.333
   5   2p3/2  3/2  -2   1      -3.97924768         3547.014     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:  0.00000021

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64714846     -1761353.788    -0.992
   6   1s1/2  1/2  -1   1    -355.64714844      1761353.788     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980812      -154128.748    -0.999
   6   2s1/2  1/2  -1   1     -38.15980806       154128.749     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244234       -25845.901    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244233        -8615.301    -0.333
   6   2p1/2 -1/2   1   6     -31.71543181       -45067.089     0.332
   6   2p3/2  1/2  -2   2     -31.29244231         8615.299     0.333
   6   2p1/2  1/2   1   2     -31.71543182        45067.091    -0.332
   6   2p3/2  3/2  -2   1     -31.29244229        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107053       -21256.183    -1.000
   6   3s1/2  1/2  -1   2      -3.39107035        21256.184     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730375        -2974.435    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730368         -991.482    -0.333
   6   3p1/2 -1/2   1   5      -1.70556425        -5200.869     0.333
   6   3p3/2  1/2  -2   6      -1.65730362          991.475     0.333
   6   3p1/2  1/2   1   2      -1.70556431         5200.875    -0.333
   6   3p3/2  3/2  -2   2      -1.65730356         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466174     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466173      2023733.581     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01060592      -180158.058    -0.998
   7   2s1/2  1/2  -1   1     -43.01060574       180158.059     0.998
                                                      0.001    -0.000

   7   2p3/2 -3/2  -2   9     -35.61459560       -30275.974    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459556       -10091.994    -0.333
   7   2p1/2 -1/2   1   5     -36.13488493       -53013.245     0.332
   7   2p3/2  1/2  -2   2     -35.61459551        10091.989     0.333
   7   2p1/2  1/2   1   2     -36.13488498        53013.249    -0.332
   7   2p3/2  3/2  -2   1     -35.61459547        30275.974     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.95342092       -25413.935    -1.000
   7   3s1/2  1/2  -1   2      -3.95342046        25413.935     1.000
                                                     -0.000     0.000

   7   3p3/2 -3/2  -2  14      -2.03459569        -3605.541    -1.000
   7   3p3/2 -1/2  -2   3      -2.03459554        -1201.854    -0.333
   7   3p1/2 -1/2   1   5      -2.09615427        -6332.846     0.333
   7   3p3/2  1/2  -2   2      -2.03459539         1201.839     0.333
   7   3p1/2  1/2   1   2      -2.09615443         6332.861    -0.333
   7   3p3/2  3/2  -2   2      -2.03459523         3605.541     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21958021     -2312162.168    -0.990
   8   1s1/2  1/2  -1   1    -430.21958024      2312162.167     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06404046      -209110.321    -0.998
   8   2s1/2  1/2  -1   2     -48.06404822       209110.278     0.998
                                                     -0.043     0.000

   8   2p3/2 -3/2  -2   9     -40.11873131       -35186.828    -0.998
   8   2p3/2 -1/2  -2   3     -40.11873334       -11728.847    -0.333
   8   2p1/2 -1/2   1   5     -40.75233419       -61883.702     0.332
   8   2p3/2  1/2  -2   2     -40.11873536        11729.036     0.333
   8   2p1/2  1/2   1   2     -40.75233221        61883.521    -0.332
   8   2p3/2  3/2  -2   2     -40.11873739        35186.821     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50202421       -29953.213    -1.000
   8   3s1/2  1/2  -1   3      -4.50204240        29953.232     1.000
                                                      0.019    -0.000

   8   3p3/2 -3/2  -2  14      -2.39434050        -4287.976    -1.000
   8   3p3/2 -1/2  -2   3      -2.39434639        -1429.049    -0.333
   8   3p1/2 -1/2   1   5      -2.47113816        -7568.631     0.333
   8   3p3/2  1/2  -2   3      -2.39435228         1429.604     0.333
   8   3p1/2  1/2   1   3      -2.47113224         7568.071    -0.333
   8   3p3/2  3/2  -2   3      -2.39435818         4287.981     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.026
                                      (S)            -0.026
  *********************************************************


          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       -0.0324764069
                  INT       -0.0324764069     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001916
                  INT       -0.0000001916     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000043
                  INT        0.0000000043     RAT   0.9999999968
 IT   2  charge   DNS       -0.0240481842
                  INT       -0.0240481842     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000006787
                  INT       -0.0000006787     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001118
                  INT       -0.0000001118     RAT   1.0000000001
 IT   3  charge   DNS        0.0010853092
                  INT        0.0010853092     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000035926
                  INT       -0.0000035926     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000620
                  INT        0.0000000620     RAT   1.0000000000
 IT   4  charge   DNS        0.0152246805
                  INT        0.0152246805     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000038761
                  INT       -0.0000038761     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000022
                  INT       -0.0000000022     RAT   0.9999999981
 IT   5  charge   DNS       -0.0329302640
                  INT       -0.0329302640     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002165
                  INT       -0.0000002165     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000010
                  INT       -0.0000000010     RAT   1.0000000477
 IT   6  charge   DNS       -0.0499936737
                  INT       -0.0499936737     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000009698
                  INT       -0.0000009698     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000109
                  INT        0.0000000109     RAT   1.0000000005
 IT   7  charge   DNS       -0.0436159722
                  INT       -0.0436159722     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000004252
                  INT       -0.0000004252     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000553
                  INT       -0.0000000553     RAT   1.0000000000
 IT   8  charge   DNS       -0.0277769516
                  INT       -0.0277769516     RAT   1.0000000000
 IT   8  spin     DNS        0.0000062375
                  INT        0.0000062375     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003957
                  INT       -0.0000003957     RAT   1.0000000003

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999939
 <SCF>:     TOTDOSEF    30.2881379283  TOTDOSEFX   30.2881379283

 <CHRDNS>:  TOTNOS       8.9999999939  DQ          -0.0000000061
 <CHRDNS>:  TOTDOS      30.2881379283  TOTDOSX     30.2881379283


 *******************************************************************************

 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    0.69920414


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.5605   1.5347    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.4772   0.3218    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.5358   2.9680    0.0001  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28631168 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.6620   0.6619   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3141   2.6044   -0.0007  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.3788   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.5205   3.8965   -0.0007  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.21885695 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.4758   0.7278   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.7885   3.5920   -0.0004  -0.0001   0.00002  0.00000     0.00 cor    0.00
  f    0.3654   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.7902   4.9896   -0.0004  -0.0001   0.00002  0.00000    -0.01 v+c   -0.00
 E_band         2.86839069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.4088   0.7692   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0002  -0.0001  -0.00001  0.00000     0.00 cor    0.01
  f    0.3523   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.1709   6.0683    0.0002  -0.0001  -0.00001  0.00000    -0.01 v+c    0.00
 E_band         3.50216682 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.4919   1.5392    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.26495707 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.0715   0.7246    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0002  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3698   0.0687   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0002  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16196514 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.9745   0.7830    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   16.7902   3.5852    0.0004  -0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3550   0.0657   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0004  -0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.80457140 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    1.9595   0.8148    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2802   4.6079    0.0006   0.0003   0.00009 -0.00000    -0.00 cor   -0.03
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8055   6.1069    0.0006   0.0003   0.00009 -0.00000     0.01 v+c   -0.01
 E_band         3.45571491 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0000           -0.00000
 E_band         4.88406451 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039122345525     
 <SCF>:   QEL    21.896544776662765     
 <SCF>:   QEL    22.989640133489232     
 <SCF>:   QEL    24.068281693190819     
 <SCF>:   QEL    13.011770548028251     
 <SCF>:   QEL    21.935751191392111     
 <SCF>:   QEL    23.026557502645218     
 <SCF>:   QEL    24.106877362673348     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346  -0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036   0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828   0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177   0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425  -0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  4.0594D-07     B =  3.7813D-08
     rms-error for type  2:  V =  2.3820D-07     B =  1.2323D-07
     rms-error for type  3:  V =  2.3095D-07     B =  1.2839D-07
     rms-error for type  4:  V =  3.2180D-07     B =  6.5471D-07
     rms-error for type  5:  V =  5.3781D-07     B =  1.6924D-07
     rms-error for type  6:  V =  1.6374D-07     B =  1.9686D-07
     rms-error for type  7:  V =  2.9119D-07     B =  1.3329D-06
     rms-error for type  8:  V =  3.2667D-07     B =  9.4206D-07
     iter. 204     average:  V =  5.3781D-07     B =  1.3329D-06

     execution time for last iteration        13.836 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 204 ERR 0.538E-06 0.133E-05 EF  0.69920  0.00000 D  30.288 M   0.0000  -0.0000
     ETOT      -3090.30211420    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.388232     2     2    core     -
          Al     1  13   2  s  1/2      -6.751623     2     4    core     -
          Al     1  13   2  p  1/2      -3.994708
          Al     1  13   2  p  3/2      -3.962384     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622564     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133209     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689054
          Ti     2  22   2  p  3/2     -31.266054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370497     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686578
          Ti     2  22   3  p  3/2      -1.638475     6    18    core     -

          V      3  23   1  s  1/2    -392.031525     2     2    core     -
          V      3  23   2  s  1/2     -42.986891     2     4    core     -
          V      3  23   2  p  1/2     -36.111246
          V      3  23   2  p  3/2     -35.590954     6    10    core     -
          V      3  23   3  s  1/2      -3.933662     2    12    core     -
          V      3  23   3  p  1/2      -2.077479
          V      3  23   3  p  3/2      -2.016047     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204712     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050075     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738294
          Cr     4  24   2  p  3/2     -40.104702     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459315
          Cr     4  24   3  p  3/2      -2.382606     6    18    core     -

          Al     5  13   1  s  1/2    -109.410855     2     2    core     -
          Al     5  13   2  s  1/2      -6.768316     2     4    core     -
          Al     5  13   2  p  1/2      -4.011601
          Al     5  13   2  p  3/2      -3.979248     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647149     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159808     2     4    core     -
          Ti     6  22   2  p  1/2     -31.715432
          Ti     6  22   2  p  3/2     -31.292442     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391070     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705564
          Ti     6  22   3  p  3/2      -1.657304     6    18    core     -

          V      7  23   1  s  1/2    -392.054662     2     2    core     -
          V      7  23   2  s  1/2     -43.010606     2     4    core     -
          V      7  23   2  p  1/2     -36.134885
          V      7  23   2  p  3/2     -35.614596     6    10    core     -
          V      7  23   3  s  1/2      -3.953421     2    12    core     -
          V      7  23   3  p  1/2      -2.096154
          V      7  23   3  p  3/2      -2.034595     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219581     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064044     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752333
          Cr     8  24   2  p  3/2     -40.118734     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502033     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471135
          Cr     8  24   3  p  3/2      -2.394349     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38823207      -345271.653    -0.997
   1   1s1/2  1/2  -1   1    -109.38823204       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162272       -23337.709    -1.000
   1   2s1/2  1/2  -1   1      -6.75162269        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238416        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238415        -1181.342    -0.333
   1   2p1/2 -1/2   1   6      -3.99470787        -6005.434     0.333
   1   2p3/2  1/2  -2   2      -3.96238413         1181.340     0.333
   1   2p1/2  1/2   1   2      -3.99470788         6005.436    -0.333
   1   2p3/2  3/2  -2   1      -3.96238412         3544.024     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    -355.62256388     -1761355.433    -0.992
   2   1s1/2  1/2  -1   1    -355.62256387      1761355.433     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13320884      -154129.806    -0.999
   2   2s1/2  1/2  -1   1     -38.13320859       154129.807     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605404       -25846.435    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605397        -8615.482    -0.333
   2   2p1/2 -1/2   1   5     -31.68905407       -45068.041     0.332
   2   2p3/2  1/2  -2   2     -31.26605390         8615.475     0.333
   2   2p1/2  1/2   1   2     -31.68905413        45068.048    -0.332
   2   2p3/2  3/2  -2   1     -31.26605384        25846.435     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37049709       -21222.663    -1.000
   2   3s1/2  1/2  -1   2      -3.37049637        21222.663     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.63847566        -2966.694    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847542         -988.910    -0.333
   2   3p1/2 -1/2   1   5      -1.68657787        -5187.665     0.333
   2   3p3/2  1/2  -2   2      -1.63847518          988.886     0.333
   2   3p1/2  1/2   1   2      -1.68657811         5187.689    -0.333
   2   3p3/2  3/2  -2   2      -1.63847494         2966.694     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03152451     -2023733.304    -0.991
   3   1s1/2  1/2  -1   1    -392.03152450      2023733.305     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98689130      -180157.955    -0.998
   3   2s1/2  1/2  -1   2     -42.98689004       180157.962     0.998
                                                      0.007    -0.000

   3   2p3/2 -3/2  -2   9     -35.59095436       -30276.100    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095403       -10092.050    -0.333
   3   2p1/2 -1/2   1   5     -36.11124597       -53013.467     0.332
   3   2p3/2  1/2  -2   2     -35.59095370        10092.017     0.333
   3   2p1/2  1/2   1   2     -36.11124630        53013.498    -0.332
   3   2p3/2  3/2  -2   1     -35.59095337        30276.101     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93366332       -25388.670    -1.000
   3   3s1/2  1/2  -1   2      -3.93366006        25388.668     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.01604841        -3599.382    -1.000
   3   3p3/2 -1/2  -2   3      -2.01604734        -1199.846    -0.333
   3   3p1/2 -1/2   1   5      -2.07747866        -6322.327     0.333
   3   3p3/2  1/2  -2   2      -2.01604628         1199.741     0.333
   3   3p1/2  1/2   1   2      -2.07747973         6322.433    -0.333
   3   3p3/2  3/2  -2   2      -2.01604522         3599.381     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471166     -2312159.496    -0.990
   4   1s1/2  1/2  -1   1    -430.20471163      2312159.496     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05007649      -209109.054    -0.998
   4   2s1/2  1/2  -1   2     -48.05007395       209109.069     0.998
                                                      0.014    -0.000

   4   2p3/2 -3/2  -2   9     -40.10470259       -35186.512    -0.998
   4   2p3/2 -1/2  -2   3     -40.10470192       -11728.869    -0.333
   4   2p1/2 -1/2   1   5     -40.73829359       -61883.033     0.332
   4   2p3/2  1/2  -2   7     -40.10470126        11728.807     0.333
   4   2p1/2  1/2   1   2     -40.73829424        61883.092    -0.332
   4   2p3/2  3/2  -2   2     -40.10470059        35186.514     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48961998       -29940.086    -1.000
   4   3s1/2  1/2  -1   3      -4.48961400        29940.080     1.000
                                                     -0.006     0.000

   4   3p3/2 -3/2  -2  14      -2.38260870        -4284.469    -1.000
   4   3p3/2 -1/2  -2   3      -2.38260676        -1428.248    -0.333
   4   3p1/2 -1/2   1   5      -2.45931388        -7562.330     0.333
   4   3p3/2  1/2  -2   2      -2.38260482         1428.065     0.333
   4   3p1/2  1/2   1   2      -2.45931583         7562.514    -0.333
   4   3p3/2  3/2  -2   2      -2.38260288         4284.468     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41085492      -345275.142    -0.997
   5   1s1/2  1/2  -1   1    -109.41085492       345275.142     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76831637       -23350.206    -1.000
   5   2s1/2  1/2  -1   1      -6.76831642        23350.207     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924764        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924766        -1182.337    -0.333
   5   2p1/2 -1/2   1   6      -4.01160074        -6010.451     0.333
   5   2p3/2  1/2  -2   2      -3.97924767         1182.339     0.333
   5   2p1/2  1/2   1   2      -4.01160073         6010.449    -0.333
   5   2p3/2  3/2  -2   1      -3.97924768         3547.014     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    -355.64714865     -1761353.788    -0.992
   6   1s1/2  1/2  -1   1    -355.64714863      1761353.788     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980820      -154128.749    -0.999
   6   2s1/2  1/2  -1   1     -38.15980814       154128.749     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244243       -25845.901    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244242        -8615.301    -0.333
   6   2p1/2 -1/2   1   6     -31.71543190       -45067.089     0.332
   6   2p3/2  1/2  -2   2     -31.29244240         8615.299     0.333
   6   2p1/2  1/2   1   2     -31.71543191        45067.091    -0.332
   6   2p3/2  3/2  -2   1     -31.29244238        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107053       -21256.184    -1.000
   6   3s1/2  1/2  -1   2      -3.39107035        21256.184     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730375        -2974.435    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730369         -991.482    -0.333
   6   3p1/2 -1/2   1   5      -1.70556425        -5200.869     0.333
   6   3p3/2  1/2  -2   6      -1.65730362          991.475     0.333
   6   3p1/2  1/2   1   2      -1.70556432         5200.875    -0.333
   6   3p3/2  3/2  -2   2      -1.65730356         2974.435     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466194     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466193      2023733.581     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01060592      -180158.059    -0.998
   7   2s1/2  1/2  -1   1     -43.01060594       180158.058     0.998
                                                     -0.000     0.000

   7   2p3/2 -3/2  -2   9     -35.61459564       -30275.974    -0.998
   7   2p3/2 -1/2  -2   1     -35.61459565       -10091.991    -0.333
   7   2p1/2 -1/2   1   4     -36.13488507       -53013.247     0.332
   7   2p3/2  1/2  -2   1     -35.61459565        10091.991     0.333
   7   2p1/2  1/2   1   1     -36.13488507        53013.247    -0.332
   7   2p3/2  3/2  -2   1     -35.61459565        30275.974     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95342068       -25413.935    -1.000
   7   3s1/2  1/2  -1   1      -3.95342071        25413.935     1.000
                                                      0.000    -0.000

   7   3p3/2 -3/2  -2  14      -2.03459546        -3605.541    -1.000
   7   3p3/2 -1/2  -2   1      -2.03459546        -1201.847    -0.333
   7   3p1/2 -1/2   1   4      -2.09615436        -6332.853     0.333
   7   3p3/2  1/2  -2   1      -2.03459547         1201.847     0.333
   7   3p1/2  1/2   1   1      -2.09615435         6332.853    -0.333
   7   3p3/2  3/2  -2   1      -2.03459548         3605.541     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:  0.00000021

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21958057     -2312162.169    -0.990
   8   1s1/2  1/2  -1   1    -430.21958061      2312162.168     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06404065      -209110.321    -0.998
   8   2s1/2  1/2  -1   2     -48.06404822       209110.279     0.998
                                                     -0.042     0.000

   8   2p3/2 -3/2  -2   9     -40.11873151       -35186.828    -0.998
   8   2p3/2 -1/2  -2   3     -40.11873348       -11728.849    -0.333
   8   2p1/2 -1/2   1   5     -40.75233430       -61883.700     0.332
   8   2p3/2  1/2  -2   2     -40.11873546        11729.034     0.333
   8   2p1/2  1/2   1   2     -40.75233236        61883.523    -0.332
   8   2p3/2  3/2  -2   2     -40.11873744        35186.821     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50202444       -29953.214    -1.000
   8   3s1/2  1/2  -1   3      -4.50204219        29953.232     1.000
                                                      0.018    -0.000

   8   3p3/2 -3/2  -2  14      -2.39434072        -4287.976    -1.000
   8   3p3/2 -1/2  -2   3      -2.39434647        -1429.055    -0.333
   8   3p1/2 -1/2   1   5      -2.47113810        -7568.624     0.333
   8   3p3/2  1/2  -2   3      -2.39435222         1429.597     0.333
   8   3p1/2  1/2   1   3      -2.47113232         7568.078    -0.333
   8   3p3/2  3/2  -2   3      -2.39435797         4287.981     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.025
                                      (S)            -0.025
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0324764067
                  INT       -0.0324764067     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001887
                  INT       -0.0000001887     RAT   1.0000000002
 IT   1  orbital  DNS        0.0000000044
                  INT        0.0000000044     RAT   0.9999999935
 IT   2  charge   DNS       -0.0240481853
                  INT       -0.0240481853     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000006556
                  INT       -0.0000006556     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001099
                  INT       -0.0000001099     RAT   1.0000000000
 IT   3  charge   DNS        0.0010853103
                  INT        0.0010853103     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000035909
                  INT       -0.0000035909     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000636
                  INT        0.0000000636     RAT   0.9999999996
 IT   4  charge   DNS        0.0152246826
                  INT        0.0152246826     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000038913
                  INT       -0.0000038913     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000043
                  INT       -0.0000000043     RAT   1.0000000111
 IT   5  charge   DNS       -0.0329302638
                  INT       -0.0329302638     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002139
                  INT       -0.0000002139     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000008
                  INT       -0.0000000008     RAT   0.9999999610
 IT   6  charge   DNS       -0.0499936733
                  INT       -0.0499936733     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000009594
                  INT       -0.0000009594     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000130
                  INT        0.0000000130     RAT   0.9999999991
 IT   7  charge   DNS       -0.0436159724
                  INT       -0.0436159724     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000003069
                  INT       -0.0000003069     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000610
                  INT       -0.0000000610     RAT   0.9999999997
 IT   8  charge   DNS       -0.0277769514
                  INT       -0.0277769514     RAT   1.0000000000
 IT   8  spin     DNS        0.0000061676
                  INT        0.0000061676     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003900
                  INT       -0.0000003900     RAT   0.9999999998

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999529
 <SCF>:     TOTDOSEF    30.2881382267  TOTDOSEFX   30.2881382267

 <CHRDNS>:  TOTNOS       8.9999999529  DQ          -0.0000000471
 <CHRDNS>:  TOTDOS      30.2881382267  TOTDOSX     30.2881382267


 *******************************************************************************

 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    0.69920414


  33 E= 0.6992 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1282   1.0519    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.5605   1.5347    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.4772   0.3218    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3700   0.0596    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.5358   2.9680    0.0001  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28631169 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1656   0.5636    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.6620   0.6619   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.3141   2.6044   -0.0007  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.3788   0.0666    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.5205   3.8965   -0.0007  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.21885697 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1605   0.6065    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.4758   0.7278   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   17.7885   3.5920   -0.0004  -0.0001   0.00001  0.00000     0.00 cor    0.00
  f    0.3654   0.0633    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  20.7902   4.9896   -0.0004  -0.0001   0.00001  0.00000    -0.01 v+c   -0.00
 E_band         2.86839072 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1600   0.6398    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    2.4088   0.7692   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.2498   4.5988    0.0002  -0.0001  -0.00002  0.00000     0.00 cor    0.01
  f    0.3523   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.1709   6.0683    0.0002  -0.0001  -0.00002  0.00000    -0.01 v+c    0.00
 E_band         3.50216683 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2391   1.0404    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.4919   1.5392    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9189   0.3695   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3389   0.0626   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   3.9888   3.0118    0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.26495706 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.5520    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.0715   0.7246    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   11.9297   2.5905    0.0002  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.3698   0.0687   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  14.5877   3.9358    0.0002  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.16196514 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2191   0.5927    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.9745   0.7830    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   16.7902   3.5852    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3550   0.0657   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  19.3388   5.0266    0.0004   0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.80457138 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6992 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2249   0.6214    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    1.9595   0.8148    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   21.2802   4.6079    0.0006   0.0002   0.00008 -0.00000    -0.00 cor   -0.02
  f    0.3409   0.0627   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.8055   6.1069    0.0006   0.0002   0.00008 -0.00000     0.01 v+c   -0.01
 E_band         3.45571491 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2881   9.0000             0.0000           -0.00000
 E_band         4.88406452 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.968039133813335     
 <SCF>:   QEL    21.896544799045198     
 <SCF>:   QEL    22.989640192982208     
 <SCF>:   QEL    24.068281702522512     
 <SCF>:   QEL    13.011770515501730     
 <SCF>:   QEL    21.935751179305250     
 <SCF>:   QEL    23.026557461156926     
 <SCF>:   QEL    24.106877350250866     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96804  -0.03196  -0.00000    1  -0.00714   0.00501
       2   721  22  21.89654  -0.10346   0.00000    1  -0.00714   0.00501
       3   721  23  22.98964  -0.01036  -0.00000    1  -0.00714   0.00501
       4   721  24  24.06828   0.06828  -0.00000    1  -0.00714   0.00501
       5   721  13  13.01177   0.01177  -0.00000    2   0.00714  -0.00501
       6   721  22  21.93575  -0.06425   0.00000    2   0.00714  -0.00501
       7   721  23  23.02656   0.02656  -0.00000    2   0.00714  -0.00501
       8   721  24  24.10688   0.10688  -0.00000    2   0.00714  -0.00501

     total energy       -3090.30211420

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750889
 *******************************************************************************

     rms-error for type  1:  V =  1.4330D-07     B =  6.6389D-08
     rms-error for type  2:  V =  9.1496D-08     B =  1.1644D-07
     rms-error for type  3:  V =  3.8634D-07     B =  5.3188D-08
     rms-error for type  4:  V =  7.8301D-08     B =  4.5990D-07
     rms-error for type  5:  V =  1.8397D-07     B =  1.7336D-08
     rms-error for type  6:  V =  1.1786D-07     B =  1.8646D-08
     rms-error for type  7:  V =  1.3637D-07     B =  9.7876D-07
     rms-error for type  8:  V =  2.0867D-07     B =  7.3713D-07
     iter. 205     average:  V =  3.8634D-07     B =  9.7876D-07

     execution time for last iteration        13.735 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 205 ERR 0.386E-06 0.979E-06 EF  0.69920  0.00000 D  30.288 M   0.0000  -0.0000
     ETOT      -3090.30211420    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       2883.733 sec
                         WALL      2885.702 sec

 *******************************************************************************
 *******************************************************************************

          program stopped regularly via STOP_REGULAR

